<?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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131533</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="3.5730" y3="0.4484" z3="0.2121"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-7.2247"
                        y3="0.2212"
                        z3="-1.1374"/>
                  <atom elementType="O" id="a3" x3="5.7448" y3="0.8196" z3="0.4249"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.0482"
                        y3="-0.9882"
                        z3="-0.8240"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.5915"
                        y3="-0.2823"
                        z3="-2.9222"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.2241"
                        y3="-1.0176"
                        z3="0.0526"/>
                  <atom elementType="C" id="a7" x3="1.1199" y3="0.2200" z3="0.2781"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.1897"
                        y3="-0.8476"
                        z3="0.6228"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8676"
                        y3="0.3843"
                        z3="-0.0548"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.3490"
                        y3="0.6156"
                        z3="0.4368"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.4723"
                        y3="1.4140"
                        z3="-0.4465"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4748"
                        y3="-0.3025"
                        z3="-0.2884"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.9746"
                        y3="1.6528"
                        z3="0.0234"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.0812"
                        y3="-2.1758"
                        z3="0.5588"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.0375"
                        y3="-2.1059"
                        z3="0.3946"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.5317"
                        y3="-1.7612"
                        z3="0.2367"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.1269"
                        y3="-0.7045"
                        z3="0.3604"/>
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                        x3="1.2983"
                        y3="0.5937"
                        z3="1.7796"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.4492"
                        y3="-1.9250"
                        z3="0.9369"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.0113"
                        y3="1.6772"
                        z3="-0.4893"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.4013"
                        y3="1.1221"
                        z3="1.8961"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.5268"
                        y3="1.7265"
                        z3="-0.3743"/>
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                        x3="2.5402"
                        y3="-0.2912"
                        z3="-1.7631"/>
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                        x3="-5.3602"
                        y3="-0.8208"
                        z3="-0.1597"/>
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                        x3="-6.1159"
                        y3="0.3642"
                        z3="-0.6260"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.8153"
                        y3="-0.0058"
                        z3="-0.1325"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.1101"
                        y3="0.4811"
                        z3="0.1597"/>
                  <atom elementType="C"
                        id="a28"
                        x3="8.0097"
                        y3="1.4878"
                        z3="0.8446"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.1034"
                        y3="-1.1750"
                        z3="-1.0312"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.1245"
                        y3="-0.6859"
                        z3="1.7042"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.9321"
                        y3="0.1371"
                        z3="-1.1273"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.4402"
                        y3="1.2447"
                        z3="-1.5291"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.0647"
                        y3="2.3240"
                        z3="-0.2930"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.9601"
                        y3="2.0476"
                        z3="1.0438"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.3972"
                        y3="2.4455"
                        z3="-0.6040"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.8206"
                        y3="-3.1184"
                        z3="0.0663"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.9595"
                        y3="-2.3229"
                        z3="1.6379"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.5779"
                        y3="-2.9673"
                        z3="0.8931"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.0804"
                        y3="-2.3440"
                        z3="-0.6761"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.1406"
                        y3="-1.8486"
                        z3="1.1450"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.9549"
                        y3="-2.4580"
                        z3="-0.4970"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.7947"
                        y3="-0.1962"
                        z3="2.3521"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.9106"
                        y3="1.4977"
                        z3="1.8805"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.3513"
                        y3="0.7976"
                        z3="2.2854"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.4133"
                        y3="-1.8292"
                        z3="2.0291"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.0239"
                        y3="-2.8358"
                        z3="0.7281"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.7582"
                        y3="1.4578"
                        z3="-1.5361"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.6154"
                        y3="2.6777"
                        z3="-0.2778"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.8287"
                        y3="0.4852"
                        z3="2.5773"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.0038"
                        y3="2.1386"
                        z3="1.9849"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.4293"
                        y3="1.1485"
                        z3="2.2763"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.9212"
                        y3="2.4201"
                        z3="-1.1253"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.8498"
                        y3="2.0732"
                        z3="0.6123"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.8742"
                        y3="-1.7750"
                        z3="-0.2077"/>
                  <atom elementType="H"
                        id="a55"
                        x3="7.3184"
                        y3="-0.5236"
                        z3="0.5444"/>
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                        id="a56"
                        x3="7.2878"
                        y3="0.5008"
                        z3="-0.9213"/>
                  <atom elementType="H"
                        id="a57"
                        x3="9.0632"
                        y3="1.2585"
                        z3="0.6623"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.8003"
                        y3="2.5001"
                        z3="0.4833"/>
                  <atom elementType="H"
                        id="a59"
                        x3="7.8305"
                        y3="1.4924"
                        z3="1.9248"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
               </bondArray>
               <formula concise="C 23 H 31 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.25039999999973</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/C23H31NO4/c1-4-27-20(26)28-23(14-24)12-9-19-17-6-5-15-13-16(25)7-10-21(15,2)18(17)8-11-22(19,23)3/h13,17-19H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,21,18,27,19,15,22,13,14,20,11,16,24,23,17,25,8,9,6,26,10,7,12,5,2,4,3,1/CRV:13.3,14.2,15.3,16.3,20.3,24.1,25.1,26.1/rA:59OO1OO1N1CCCCCCCCCCCC3CCCCCC2C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s9;s7;s1s7;s9s11;s6;s8;s12s14;s10;s7;s15s17;s10;s10;s20;s5s12;s17;s2s22s24;s1s3s4;s3;s27;s6;s8;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s24;s27;s27;s28;s28;s28;/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-6493.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=000131533.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131533</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 24 24 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">12 26 25 26 27 26 23 7 8 14 29 11 12 18 9 15 30 10 13 31 17 20 21 13 32 33 16 23 34 35 16 36 37 19 38 39 40 41 19 24 42 43 44 45 46 22 47 48 49 50 51 25 52 53 25 54 28 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4214 1.3669 1.2294 1.3623 1.4314 1.2237 1.1603 1.5443 1.5339 1.5272 1.1018 1.5395 1.5587 1.5576 1.5609 1.5343 1.0954 1.5779 1.5533 1.1025 1.5342 1.5567 1.5456 1.5399 1.0962 1.0966 1.5514 1.4762 1.0942 1.0957 1.5426 1.095 1.0959 1.5231 1.0962 1.0977 1.097 1.0968 1.5104 1.3435 1.0946 1.0965 1.0928 1.097 1.097 1.5207 1.0991 1.0966 1.0943 1.0951 1.0964 1.5054 1.0957 1.0945 1.4808 1.0849 1.5139 1.0958 1.0957 1.0935 1.0951 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="122">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">12 26 7 7 7 8 8 14 6 6 6 11 11 12 6 6 6 9 9 15 8 8 8 10 10 13 9 9 9 17 17 20 7 7 7 13 13 32 1 1 1 7 7 16 9 9 9 11 11 34 6 6 6 16 16 36 8 8 8 19 19 38 12 12 12 14 14 40 10 10 19 7 7 7 42 42 43 15 15 15 17 17 45 10 10 10 22 22 47 10 10 10 49 49 50 20 20 20 25 25 52 17 17 25 2 2 22 1 1 3 3 3 3 28 28 55 27 27 27 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 3 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">26 27 8 14 29 14 29 29 11 12 18 12 18 18 9 15 30 15 30 30 10 13 31 13 31 31 17 20 21 20 21 21 13 32 33 32 33 33 7 16 23 16 23 23 11 34 35 34 35 35 16 36 37 36 37 37 19 38 39 38 39 39 14 40 41 40 41 41 19 24 24 42 43 44 43 44 44 17 45 46 45 46 46 22 47 48 47 48 48 49 50 51 50 51 51 25 52 53 52 53 53 25 54 54 22 24 24 3 4 4 28 55 56 55 56 56 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="122">115.969 115.5749 113.0506 103.5219 108.7633 118.5629 106.2913 106.2116 107.987 100.5157 113.5453 117.0369 108.411 109.3428 109.0505 111.2915 109.1772 110.0422 109.7507 107.505 112.8424 111.9007 105.709 113.8511 106.321 105.4096 109.536 108.3038 111.9607 109.9654 108.1705 108.8943 111.8324 110.9381 110.5157 107.3248 109.644 106.392 111.5014 110.4385 108.2695 102.947 113.5163 110.1027 113.4646 110.44 109.8924 109.1513 107.4486 106.144 104.7548 111.7279 111.4608 111.1763 110.2498 107.5129 111.2103 110.1893 110.1546 108.6638 109.6846 106.8278 106.7921 112.0566 112.6491 109.1245 109.3749 106.8038 116.6671 124.0018 119.3204 112.5202 110.5163 113.0603 107.0725 106.5926 106.7078 112.0837 109.545 108.614 108.9136 111.2967 106.2099 113.6488 109.421 110.7239 107.9388 108.3997 106.4209 112.2904 111.6218 111.5331 107.4478 106.7839 106.8509 110.3658 109.1117 111.8732 108.5044 108.777 108.1246 121.4059 121.882 116.6235 121.8533 119.8798 118.1524 108.3986 125.6048 125.9965 109.0089 109.4559 109.4647 109.7495 109.7564 109.3911 110.9556 110.5992 110.6008 108.8493 108.8459 106.8764</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A123 A124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9948</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0006</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="198">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="198">26 26 26 12 12 27 27 26 26 26 8 8 8 14 14 14 29 29 29 7 7 7 14 14 14 29 29 29 7 7 7 8 8 8 29 29 29 6 6 6 12 12 12 18 18 18 6 6 6 11 11 11 18 18 18 6 6 6 11 11 11 12 12 12 6 6 6 15 15 15 30 30 30 6 6 6 9 9 9 30 30 30 8 8 8 13 13 13 31 31 31 8 8 8 10 10 10 31 31 31 9 9 20 20 21 21 9 9 9 17 17 17 21 21 21 9 9 9 17 17 17 20 20 20 7 7 7 32 32 32 33 33 33 1 1 1 7 7 7 23 23 23 6 6 6 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 10 10 10 24 24 24 10 10 19 19 10 10 10 47 47 47 48 48 48 20 20 52 52 53 53 17 17 54 54 3 3 3 55 55 55 56 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="198">1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="198">12 12 12 26 26 26 26 27 27 27 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="198">7 16 23 3 4 1 4 28 55 56 11 12 18 11 12 18 11 12 18 9 15 30 9 15 30 9 15 30 16 36 37 16 36 37 16 36 37 13 32 33 13 32 33 13 32 33 1 16 23 1 16 23 1 16 23 42 43 44 42 43 44 42 43 44 10 13 31 10 13 31 10 13 31 19 38 39 19 38 39 19 38 39 17 20 21 17 20 21 17 20 21 11 34 35 11 34 35 11 34 35 19 24 19 24 19 24 22 47 48 22 47 48 22 47 48 49 50 51 49 50 51 49 50 51 9 34 35 9 34 35 9 34 35 14 40 41 14 40 41 14 40 41 12 40 41 12 40 41 12 40 41 17 45 46 17 45 46 17 45 46 15 45 46 15 45 46 25 54 25 54 25 52 53 25 52 53 25 52 53 2 24 2 24 2 24 2 22 2 22 57 58 59 57 58 59 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="198">174.4311 60.6158 -60.0008 -179.9583 0.0018 179.9597 -0.0003 -179.9947 -59.9459 59.9427 -61.3497 175.5333 58.895 169.1003 45.9833 -70.655 56.4593 -66.6577 176.704 59.2294 -179.1897 -60.6787 -179.3741 -57.7932 60.7178 -60.016 61.5649 -179.9241 -32.8499 -153.3197 86.3668 -158.966 80.5643 -39.7493 81.6347 -38.8351 -159.1486 56.21 -63.5765 178.6616 168.6128 48.8264 -68.9356 -67.2073 173.0063 55.2444 -159.355 -40.9517 78.0379 84.0718 -157.5249 -38.5353 -39.6348 78.7685 -162.2419 62.4345 -177.9289 -58.3958 -177.5611 -57.9245 61.6086 -48.9086 70.728 -169.7389 178.2467 -51.7942 62.4462 55.9103 -174.1306 -59.8901 -62.2002 67.7589 -178.0007 -178.8771 60.5627 -57.0524 -57.8755 -178.4356 63.9493 61.6122 -58.9479 -176.563 -49.2358 -169.1691 70.7548 -178.1951 61.8716 -58.2045 66.1983 -53.735 -173.8111 50.0491 -72.8693 170.36 179.4837 56.5652 -60.2054 -64.3756 172.7059 55.9352 47.3242 -133.8773 166.2352 -14.9662 -74.9587 103.8399 164.4904 43.7656 -73.2269 44.8263 -75.8984 167.109 -73.5345 165.7408 48.7483 -52.3253 68.4093 -172.1436 68.4604 -170.8049 -51.3579 -172.0559 -51.3212 68.1258 -52.7067 70.9187 -174.3922 69.1798 -167.1948 -52.5057 -175.6547 -52.0293 62.6599 140.6861 21.2465 -99.2214 21.541 -97.8986 141.6335 -99.7993 140.7611 20.2932 6.7162 128.0352 -115.4586 127.5517 -111.1294 5.3768 -113.3119 8.007 124.5132 55.1189 -65.8939 178.5024 176.5741 55.5614 -60.0424 -66.9789 172.0083 56.4046 -51.208 70.1685 -173.0695 129.9344 -108.6891 8.0729 -4.3267 179.2132 174.4419 -2.0182 -55.1461 -174.2843 66.1199 66.4081 -52.7301 -172.3259 -178.7045 62.1572 -57.4386 -148.6371 35.2604 -29.1306 154.7669 88.274 -87.8286 177.6295 -6.1884 -5.7326 170.4494 179.9982 -59.1019 59.1017 60.1307 -178.9694 -60.7658 -60.1194 60.7804 178.9841</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </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">354</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 26565 NPrTT= 134067 LenC2= 21636 LenP2D= 66394.</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= 342 RedAO= T EigKep= 6.90D-04 NBF= 342</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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 12 out of a maximum of 354</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="171">0.00198 0.00232 0.00281 0.00429 0.00476 0.00508 0.00582 0.00584 0.00635 0.00754 0.01128 0.01178 0.01276 0.01384 0.01570 0.01682 0.01964 0.02126 0.02183 0.02315 0.02480 0.02692 0.02794 0.03233 0.03267 0.03427 0.03485 0.03908 0.04041 0.04224 0.04325 0.04431 0.04559 0.04650 0.04727 0.04768 0.04810 0.04878 0.05003 0.05084 0.05106 0.05286 0.05305 0.05312 0.05406 0.05469 0.05478 0.05521 0.05534 0.05588 0.05656 0.05720 0.05771 0.05837 0.05987 0.06007 0.06376 0.06901 0.07032 0.07036 0.07199 0.07337 0.07580 0.07848 0.07967 0.08093 0.08126 0.08390 0.08555 0.08688 0.09281 0.09391 0.09447 0.09647 0.10166 0.10274 0.10979 0.11037 0.11438 0.11595 0.11880 0.12493 0.13565 0.13852 0.14137 0.14571 0.15689 0.15840 0.15923 0.15970 0.15994 0.16000 0.16000 0.16002 0.16013 0.16018 0.16053 0.16707 0.18174 0.18727 0.19407 0.19996 0.21184 0.21461 0.22086 0.23154 0.23408 0.24438 0.24940 0.25054 0.25171 0.25622 0.25885 0.26126 0.26425 0.26805 0.26916 0.27079 0.27167 0.27873 0.27894 0.28120 0.28782 0.28865 0.29004 0.29170 0.29463 0.30369 0.30812 0.31087 0.33204 0.33316 0.33476 0.33618 0.33798 0.33941 0.33984 0.34020 0.34028 0.34052 0.34065 0.34075 0.34092 0.34097 0.34109 0.34133 0.34150 0.34159 0.34161 0.34181 0.34197 0.34231 0.34240 0.34248 0.34266 0.34291 0.34312 0.34334 0.34382 0.34444 0.34498 0.34927 0.35383 0.37567 0.43441 0.52152 0.52341 0.55014 0.87534 0.93163 1.22730</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.54229180D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00082234 0.00000025</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000023 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="384">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="384">2.82891 2.63427 2.39913 2.60214 2.83871 2.36134 2.25388 2.94962 2.91416 2.93324 2.10510 2.92052 2.97932 2.93432 2.95535 2.91887 2.09898 2.99731 2.94177 2.10716 2.91128 2.95087 2.95338 2.93571 2.09374 2.09149 2.97310 2.80252 2.09073 2.08879 2.95833 2.08454 2.09033 2.92301 2.09135 2.09683 2.08707 2.07827 2.86743 2.59345 2.08518 2.08288 2.08326 2.10021 2.08839 2.91498 2.09574 2.08931 2.08673 2.08638 2.08740 2.88585 2.08695 2.09673 2.79002 2.07510 2.87835 2.08783 2.08736 2.08844 2.08430 2.08456 2.03422 2.00282 1.97272 1.82007 1.85804 2.07836 1.85297 1.86916 1.89871 1.73136 1.97564 2.03553 1.92943 1.88750 1.89863 1.94001 1.90051 1.92320 1.91290 1.88838 1.98020 1.95684 1.84062 1.96685 1.84187 1.86484 1.90142 1.89394 1.95019 1.91729 1.88543 1.91552 1.93158 1.91270 1.93253 1.90161 1.91446 1.86971 1.88367 1.98688 1.88867 1.81585 1.95024 1.93820 1.97724 1.91926 1.91380 1.90935 1.88417 1.85579 1.82626 1.95368 1.93289 1.94445 1.93508 1.87269 1.94336 1.92597 1.90512 1.90863 1.91090 1.86829 1.84579 1.88837 1.93712 1.94951 1.97334 1.86903 2.04408 2.14134 2.09712 1.96499 1.91931 1.93464 1.87746 1.87662 1.88815 1.96405 1.88754 1.93263 1.89797 1.91889 1.85916 1.99095 1.89225 1.91314 1.89344 1.90343 1.86653 1.95709 1.93422 1.93182 1.88397 1.87408 1.87966 1.94924 1.94544 1.93090 1.89742 1.87877 1.85853 2.16646 2.10012 2.01545 2.13206 2.12537 2.02469 1.86398 2.20648 2.21271 1.85618 1.88824 1.88596 1.96783 1.96802 1.89416 1.91248 1.93603 1.93752 1.89154 1.89185 1.89326 3.10849 3.13510 3.05688 1.05074 -1.11300 3.10947 -0.03672 -3.12895 0.01726 3.13351 -1.03136 1.01620 -1.06003 3.08824 1.09209 2.94057 0.80566 -1.19049 0.96752 -1.16739 3.11964 1.01489 3.13549 -1.06903 -3.12334 -1.00274 1.07593 -1.01568 1.10492 -3.09959 -0.56909 -2.67728 1.51689 -2.78773 1.38726 -0.70175 1.39600 -0.71220 -2.80121 0.98232 -1.11528 3.10912 2.92081 0.82321 -1.23558 -1.19721 2.98838 0.92959 -2.85096 -0.73474 1.35774 1.39894 -2.76802 -0.67554 -0.78751 1.32871 -2.86200 0.99573 3.08898 -1.10715 3.13082 -1.05911 1.02795 -0.90447 1.18878 -3.00735 3.11364 -0.91680 1.10626 0.98280 -3.04764 -1.02458 -1.09338 1.15937 -3.10076 -3.08699 1.07326 -0.97530 -0.98081 -3.10374 1.13088 1.11028 -1.01265 -3.06122 -0.87633 -2.96333 1.20550 -3.12396 1.07222 -1.04213 1.13031 -0.95669 -3.07104 0.90897 -1.23353 3.01504 -3.11452 1.02617 -1.00845 -1.09937 3.04131 1.00670 0.82979 -2.35028 2.90222 -0.27785 -1.29194 1.81118 2.86349 0.75192 -1.27979 0.78645 -1.32511 2.92636 -1.28412 2.88750 0.85579 -0.97882 1.12775 -3.07114 1.11244 -3.06417 -0.97988 -3.08060 -0.97403 1.11026 -0.94047 1.20751 -3.06323 1.16374 -2.97147 -0.95903 -3.07784 -0.92987 1.08258 2.45033 0.35925 -1.68659 0.40449 -1.68658 2.55075 -1.69612 2.49599 0.45015 0.09551 2.14595 -2.02758 2.20981 -2.02293 0.08673 -1.98900 0.06144 2.17110 0.92419 -1.17265 3.07962 3.05717 0.96033 -1.07059 -1.18411 3.00223 0.97131 -0.87623 1.21458 -3.03929 2.30282 -1.88956 0.13976 -0.08340 3.11217 3.01858 -0.06903 -0.94807 -3.07436 1.14434 1.16283 -0.96345 -3.02794 -3.09327 1.06362 -1.00086 -2.62445 0.56603 -0.47071 2.71977 1.53592 -1.55678 3.12527 -0.06501 -0.06793 3.02497 -3.13847 -1.05071 1.05565 1.07810 -3.11733 -1.01097 -1.07453 1.01323 3.11959</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">0.000063 0.000011 0.004582 0.000822</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.451841e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 24 24 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">12 26 25 26 27 26 23 7 8 14 29 11 12 18 9 15 30 10 13 31 17 20 21 13 32 33 16 23 34 35 16 36 37 19 38 39 40 41 19 24 42 43 44 45 46 22 47 48 49 50 51 25 52 53 25 54 28 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4969 1.394 1.2696 1.377 1.5021 1.2496 1.1927 1.5609 1.5421 1.5522 1.114 1.5455 1.5765 1.5528 1.5639 1.5446 1.1108 1.5861 1.5567 1.1151 1.5406 1.5615 1.5629 1.5535 1.108 1.1068 1.5733 1.483 1.1064 1.1054 1.5655 1.1031 1.1062 1.5468 1.1067 1.1096 1.1044 1.0998 1.5174 1.3724 1.1035 1.1022 1.1024 1.1114 1.1052 1.5426 1.109 1.1056 1.1043 1.1041 1.1046 1.5272 1.1044 1.1096 1.4765 1.0981 1.5232 1.1049 1.1046 1.1052 1.103 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="122">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">12 26 7 7 7 8 8 14 6 6 6 11 11 12 6 6 6 9 9 15 8 8 8 10 10 13 9 9 9 17 17 20 7 7 7 13 13 32 1 1 1 7 7 16 9 9 9 11 11 34 6 6 6 16 16 36 8 8 8 19 19 38 12 12 12 14 14 40 10 10 19 7 7 7 42 42 43 15 15 15 17 17 45 10 10 10 22 22 47 10 10 10 49 49 50 20 20 20 25 25 52 17 17 25 2 2 22 1 1 3 3 3 3 28 28 55 27 27 27 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 3 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">26 27 8 14 29 14 29 29 11 12 18 12 18 18 9 15 30 15 30 30 10 13 31 13 31 31 17 20 21 20 21 21 13 32 33 32 33 33 7 16 23 16 23 23 11 34 35 34 35 35 16 36 37 36 37 37 19 38 39 38 39 39 14 40 41 40 41 41 19 24 24 42 43 44 43 44 44 17 45 46 45 46 46 22 47 48 47 48 48 49 50 51 50 51 51 25 52 53 52 53 53 25 54 54 22 24 24 3 4 4 28 55 56 55 56 56 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="122">116.5597 114.756 113.0252 104.2884 106.4583 119.0819 106.1629 107.0952 108.7888 99.2022 113.2066 116.6244 110.5478 108.1356 108.7809 111.1568 108.8927 110.1887 109.6042 108.1943 113.4553 112.1196 105.4616 112.6863 105.5347 106.85 108.9485 108.5118 111.7345 109.8539 108.0291 109.7489 110.6726 109.5862 110.7271 108.9564 109.6904 107.1246 107.919 113.8319 108.2236 104.049 111.7365 111.0504 113.2877 109.9694 109.6495 109.4036 107.9498 106.3268 104.6312 111.9407 110.7458 111.4101 110.8782 107.2936 111.3425 110.3506 109.1601 109.3561 109.4852 107.0455 105.7586 108.1946 110.9844 111.7063 113.062 107.0854 117.1164 122.6897 120.1574 112.5861 109.9666 110.8474 107.5677 107.525 108.1838 112.529 108.1468 110.733 108.7473 109.9455 106.5218 114.0705 108.4217 109.6132 108.4857 109.0593 106.944 112.1324 110.8204 110.687 107.9432 107.3781 107.6966 111.6811 111.4634 110.6296 108.7132 107.651 106.4891 124.1283 120.3289 115.4768 122.1604 121.7751 116.0027 106.7938 126.423 126.7825 106.3504 108.191 108.0609 112.7463 112.7574 108.5261 109.575 110.9281 111.0139 108.3786 108.396 108.4717</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">178.1224</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="197">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="197">26 26 26 12 12 27 27 26 26 26 8 8 8 14 14 14 29 29 29 7 7 7 14 14 14 29 29 29 7 7 7 8 8 8 29 29 29 6 6 6 12 12 12 18 18 18 6 6 6 11 11 11 18 18 18 6 6 6 11 11 11 12 12 12 6 6 6 15 15 15 30 30 30 6 6 6 9 9 9 30 30 30 8 8 8 13 13 13 31 31 31 8 8 8 10 10 10 31 31 31 9 9 20 20 21 21 9 9 9 17 17 17 21 21 21 9 9 9 17 17 17 20 20 20 7 7 7 32 32 32 33 33 33 1 1 1 7 7 7 23 23 23 6 6 6 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 10 10 10 24 24 24 10 10 19 19 10 10 10 47 47 47 48 48 48 20 20 52 52 53 53 17 17 54 54 3 3 3 55 55 55 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="197">1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="197">12 12 12 26 26 26 26 27 27 27 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="197">7 16 23 3 4 1 4 28 55 56 11 12 18 11 12 18 11 12 18 9 15 30 9 15 30 9 15 30 16 36 37 16 36 37 16 36 37 13 32 33 13 32 33 13 32 33 1 16 23 1 16 23 1 16 23 42 43 44 42 43 44 42 43 44 10 13 31 10 13 31 10 13 31 19 38 39 19 38 39 19 38 39 17 20 21 17 20 21 17 20 21 11 34 35 11 34 35 11 34 35 19 24 19 24 19 24 22 47 48 22 47 48 22 47 48 49 50 51 49 50 51 49 50 51 9 34 35 9 34 35 9 34 35 14 40 41 14 40 41 14 40 41 12 40 41 12 40 41 12 40 41 17 45 46 17 45 46 17 45 46 15 45 46 15 45 46 25 54 25 54 25 52 53 25 52 53 25 52 53 2 24 2 24 2 24 2 22 2 22 57 58 59 57 58 59 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="197">175.129 60.1843 -63.7911 178.1547 -2.1256 -179.2896 0.9919 179.5408 -59.09 58.229 -60.7413 176.9385 62.5739 168.4731 46.1529 -68.2117 55.4227 -66.8976 178.7378 58.1578 179.656 -61.245 -178.9388 -57.4406 61.6584 -58.1814 63.3168 -177.5842 -32.6121 -153.4023 86.9094 -159.7328 79.4769 -40.2113 79.9821 -40.8082 -160.4964 56.2794 -63.905 178.1382 167.349 47.1646 -70.7921 -68.6126 171.2031 53.2463 -163.3185 -42.0758 77.8166 80.1818 -158.5755 -38.6831 -45.0818 76.1609 -163.9467 57.0744 177.0043 -63.4158 179.415 -60.6552 58.9248 -51.8015 68.1283 -172.2918 178.4024 -52.5341 63.3832 56.3149 -174.6216 -58.7043 -62.6396 66.4239 -177.6589 -176.8815 61.4865 -55.8915 -56.2096 -177.8416 64.7804 63.6022 -58.0299 -175.4078 -50.2051 -169.7843 69.0789 -178.9793 61.4414 -59.6953 64.7707 -54.8086 -175.9454 52.0759 -70.6909 172.7361 -178.4599 58.7733 -57.7996 -62.9979 174.2352 57.6623 47.5359 -134.6625 166.2784 -15.92 -74.0303 103.7713 164.0746 43.0901 -73.3197 45.0638 -75.9208 167.6694 -73.5731 165.4424 49.0326 -56.0423 64.6535 -175.9257 63.7839 -175.5204 -56.0995 -176.4585 -55.7628 63.6581 -53.8758 69.2037 -175.4938 66.6844 -170.2361 -54.9336 -176.3415 -53.262 62.0405 140.3616 20.5421 -96.6703 23.1513 -96.6682 146.1194 -97.2043 142.9762 25.7638 5.4914 122.9776 -116.1474 126.633 -115.8808 4.9942 -113.941 3.5451 124.4202 52.9628 -67.1772 176.4601 175.1713 55.0313 -61.3314 -67.8367 172.0232 55.6605 -50.2026 69.59 -174.1373 131.9372 -108.2702 8.0025 -4.7725 178.3175 172.9644 -3.9456 -54.3316 -176.1546 65.5579 66.6173 -55.2056 -173.4931 -177.2394 60.9376 -57.3499 -150.3665 32.447 -26.9711 155.8423 88.0066 -89.1799 179.0628 -3.7389 -3.8914 173.3069 -179.822 -60.2012 60.4818 61.7678 -178.6114 -57.9284 -61.5643 58.0565</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="197">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.5730" y3="0.4484" z3="0.2121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-7.2247"
                                 y3="0.2212"
                                 z3="-1.1374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.7448" y3="0.8196" z3="0.4249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.0482"
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                                 x3="-0.9601"
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                           </atom>
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                                 id="a35"
                                 x3="-1.3972"
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                                 id="a36"
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                                 y3="-3.1184"
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                                 id="a37"
                                 x3="0.9595"
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                                 x3="-1.5779"
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                                 id="a40"
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                                 id="a59"
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                                 y3="1.4924"
                                 z3="1.9248">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 31 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.25039999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H31NO4/c1-4-27-20(26)28-23(14-24)12-9-19-17-6-5-15-13-16(25)7-10-21(15,2)18(17)8-11-22(19,23)3/h13,17-19H,4-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,21,18,27,19,15,22,13,14,20,11,16,24,23,17,25,8,9,6,26,10,7,12,5,2,4,3,1/CRV:13.3,14.2,15.3,16.3,20.3,24.1,25.1,26.1/rA:59OO1OO1N1CCCCCCCCCCCC3CCCCCC2C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s9;s7;s1s7;s9s11;s6;s8;s12s14;s10;s7;s15s17;s10;s10;s20;s5s12;s17;s2s22s24;s1s3s4;s3;s27;s6;s8;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s24;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5394101 0.0718965 0.0701447</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">59  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">4.3583 0.2628 5.8142</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.2711</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-195.1025 -160.4550 -179.1242</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1569 -1.1555 -4.6740</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.8753 17.7722 -0.8969 2.1569 -1.1555 -4.6740</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">671.3383 -12.8718 22.3454 -32.4415 37.8962 137.4872 -25.3015 1.7078 -8.2936 -16.7170</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18390.9056 -1703.5223 -1368.0553 301.5813 -577.8051 -4.9798 -3.7225 93.2826 -23.3292 -3043.6808 -3243.3385 -490.6332 -80.0169 4.4377 0.4943</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="3.595978"
                                 y3="0.394055"
                                 z3="0.221534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-7.307554"
                                 y3="0.441054"
                                 z3="-1.222288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.749692"
                                 y3="0.924789"
                                 z3="0.389854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.190012"
                                 y3="-1.05411"
                                 z3="-0.745414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.430676"
                                 y3="-0.419216"
                                 z3="-2.937691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.200039"
                                 y3="-1.11874"
                                 z3="0.098453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.128609"
                                 y3="0.114124"
                                 z3="0.331238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.224565"
                                 y3="-0.913963"
                                 z3="0.652195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.852019"
                                 y3="0.347636"
                                 z3="-0.026409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.34095"
                                 y3="0.638576"
                                 z3="0.436261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.521816"
                                 y3="1.337876"
                                 z3="-0.391773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.469391"
                                 y3="-0.464343"
                                 z3="-0.262948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.931003"
                                 y3="1.596938"
                                 z3="0.093676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.0365"
                                 y3="-2.327795"
                                 z3="0.596402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.10762"
                                 y3="-2.154167"
                                 z3="0.391528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.519308"
                                 y3="-1.942027"
                                 z3="0.274939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.166883"
                                 y3="-0.655477"
                                 z3="0.306976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.362086"
                                 y3="0.429253"
                                 z3="1.833647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.558573"
                                 y3="-1.923949"
                                 z3="0.875683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.940286"
                                 y3="1.74487"
                                 z3="-0.488552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.403172"
                                 y3="1.105266"
                                 z3="1.926525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.47701"
                                 y3="1.859114"
                                 z3="-0.418308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.469902"
                                 y3="-0.436899"
                                 z3="-1.74574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.420129"
                                 y3="-0.682215"
                                 z3="-0.251752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.155587"
                                 y3="0.519124"
                                 z3="-0.69434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.884038"
                                 y3="-0.02019"
                                 z3="-0.113884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.201841"
                                 y3="0.659225"
                                 z3="0.112054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.97582"
                                 y3="1.813143"
                                 z3="0.736183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.091171"
                                 y3="-1.228017"
                                 z3="-1.004805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.164421"
                                 y3="-0.755562"
                                 z3="1.749949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.919602"
                                 y3="0.09897"
                                 z3="-1.111322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.508962"
                                 y3="1.154986"
                                 z3="-1.484492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.139033"
                                 y3="2.240327"
                                 z3="-0.219626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.910658"
                                 y3="1.95208"
                                 z3="1.141331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.34832"
                                 y3="2.425523"
                                 z3="-0.50726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.746075"
                                 y3="-3.265299"
                                 z3="0.0928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.895639"
                                 y3="-2.480846"
                                 z3="1.682845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.686607"
                                 y3="-3.040771"
                                 z3="0.902917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.111086"
                                 y3="-2.376798"
                                 z3="-0.695512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.15113"
                                 y3="-1.958173"
                                 z3="1.180664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.989514"
                                 y3="-2.612661"
                                 z3="-0.459036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.785994"
                                 y3="-0.427172"
                                 z3="2.385411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.064865"
                                 y3="1.272118"
                                 z3="1.93664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.416621"
                                 y3="0.707309"
                                 z3="2.32773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.545573"
                                 y3="-1.847925"
                                 z3="1.984401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.196151"
                                 y3="-2.791899"
                                 z3="0.627627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.651854"
                                 y3="1.520475"
                                 z3="-1.535658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.493471"
                                 y3="2.723622"
                                 z3="-0.233938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.931574"
                                 y3="0.377686"
                                 z3="2.610364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.891181"
                                 y3="2.074883"
                                 z3="2.055813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.451007"
                                 y3="1.232802"
                                 z3="2.252072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.860058"
                                 y3="2.604974"
                                 z3="-1.13709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.798225"
                                 y3="2.197861"
                                 z3="0.588261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.963549"
                                 y3="-1.631426"
                                 z3="-0.349465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.464101"
                                 y3="-0.319197"
                                 z3="0.55321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.335412"
                                 y3="0.597737"
                                 z3="-0.982723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="9.057569"
                                 y3="1.672027"
                                 z3="0.559269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.6735"
                                 y3="2.776331"
                                 z3="0.291818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="7.804495"
                                 y3="1.861383"
                                 z3="1.824857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 31 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.25039999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H31NO4/c1-4-27-20(26)28-23(14-24)12-9-19-17-6-5-15-13-16(25)7-10-21(15,2)18(17)8-11-22(19,23)3/h13,17-19H,4-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,21,18,27,19,15,22,13,14,20,11,16,24,23,17,25,8,9,6,26,10,7,12,5,2,4,3,1/CRV:13.3,14.2,15.3,16.3,20.3,24.1,25.1,26.1/rA:59OO1OO1N1CCCCCCCCCCCC3CCCCCC2C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s9;s7;s1s7;s9s11;s6;s8;s12s14;s10;s7;s15s17;s10;s10;s20;s5s12;s17;s2s22s24;s1s3s4;s3;s27;s6;s8;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s24;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5073503 0.0711781 0.0689795</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= 310 310 311 314 314 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 26565 NPrTT= 134067 LenC2= 21531 LenP2D= 65932.</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= 342 RedAO= T EigKep= 7.34D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 309 310 311 312 314 MxSgAt= 59 MxSgA2= 59.</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">-1248.37269265314</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.58997782032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.217285167187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.75608424141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166106421088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.61161308328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.144471158129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.91215500948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.300541926203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.00432617890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092171169420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.01980673306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015480554157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.02027645281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000469719745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.02034685654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070403739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.02037083729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023980747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.02116555823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000794720941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.02116616247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000604234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.02116623894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.02116696233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000723384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.02116702850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.02116703312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.02116703434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.02116703437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.02116703435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-1249.02116703</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.244337807083e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.413276331967e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.168272399554e+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">Keep J ints in memory in canonical form, NReq=1740667511.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      374348 IEndB=      374348 NGot=  2818572288 MDV=  1098081410</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1098081410 LenY=  1097964005</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  58653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.71468225e+00 1.03399195e-01 2.28748038e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012020889 0.034254353 0.019223944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053509057 -0.004239620 -0.025993120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022697404 0.017701254 0.013110000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010007936 -0.031156323 -0.021668366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001498747 0.000887773 -0.070806252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004496444 -0.000871297 0.005697576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008366866 0.015891083 0.002132435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000581202 0.001278630 -0.008719667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003442378 -0.000509886 0.004867083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000799957 0.005581449 -0.006246163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001592365 0.000592400 -0.002676762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014538419 -0.020435658 -0.005062237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002883060 -0.002255897 0.003335375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002870166 -0.007253421 0.003032027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006259258 0.000819163 0.003375597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003894728 -0.022476651 -0.002515943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022492006 -0.006880434 0.009248702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005031297 -0.003321773 -0.002655114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003631806 -0.000763153 -0.002481937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005487773 -0.000557049 0.003166173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000165128 0.000085686 0.004506395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004635893 0.001266981 -0.005980024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008582231 0.000636029 0.061622771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012470307 0.016869547 -0.007594988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028236222 -0.009119958 0.019243209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003546864 0.016614355 0.010987284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030122217 -0.005671118 -0.004978726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006220144 0.006878721 0.004931725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000078457 0.003256049 -0.007858569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001253017 0.001949191 0.008898456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002216495 -0.003585185 -0.006917904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002603864 -0.003924991 -0.007800818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003177546 0.006037089 0.001332008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001140671 0.002212204 0.007746345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003699057 0.004304071 -0.003467237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001830881 -0.005208669 -0.001018907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002936667 -0.000880925 0.006466815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004196363 -0.005457509 0.002543465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000062752 -0.000603715 -0.007403291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006056989 0.005491233 0.001800431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004943945 0.002164185 -0.002182687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003546675 -0.004856341 0.002670250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003856214 0.002891852 -0.001662037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007041457 0.000039722 -0.000842228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002018773 0.000898891 0.008751753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006689859 -0.002287041 -0.000920544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002672417 -0.002657087 -0.005516847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005005972 0.004209679 0.002439466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003532864 -0.004251710 0.004105579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003182088 0.005518709 -0.000800626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005657688 -0.000409207 0.000752213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006008272 0.003959658 -0.001339159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002509130 0.002979573 0.007181794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004082312 -0.006202013 -0.001505203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000344031 -0.007896156 -0.001216996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004433 -0.003867804 -0.006890397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005669648 -0.002376548 -0.001830530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000398325 0.005552829 -0.003041267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000611019 -0.000845222 0.006425671</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070806252</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011713180</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04382699016</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04385396309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026972932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04385395964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04385404002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04385419209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04385419643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04385419728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04385419731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04385419730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-1249.04385420</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.242744639515e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.351598094345e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.138509368506e+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">Keep J ints in memory in canonical form, NReq=1740667511.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      374348 IEndB=      374348 NGot=  2818572288 MDV=  1098081410</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1098081410 LenY=  1097964005</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  58653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="342">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="342">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="342">-18.827571 -18.822371 -18.776397 -18.739804 -14.025083 -10.081196 -10.018023 -9.975654 -9.970952 -9.954912 -9.936993 -9.934071 -9.933765 -9.919859 -9.915825 -9.915107 -9.914272 -9.912221 -9.910175 -9.907104 -9.904963 -9.904715 -9.903724 -9.903110 -9.902762 -9.901283 -9.899836 -9.895217 -1.056501 -0.976707 -0.951654 -0.931557 -0.847052 -0.810989 -0.791323 -0.745245 -0.732345 -0.719258 -0.708032 -0.693376 -0.674754 -0.668597 -0.648771 -0.631762 -0.614531 -0.601296 -0.581007 -0.568945 -0.556517 -0.547309 -0.545248 -0.522236 -0.510772 -0.499970 -0.488372 -0.460402 -0.453169 -0.450666 -0.444271 -0.434412 -0.426289 -0.421408 -0.416206 -0.414612 -0.408702 -0.407793 -0.395050 -0.388039 -0.385100 -0.378264 -0.372566 -0.369087 -0.364998 -0.362589 -0.359261 -0.355857 -0.351975 -0.351736 -0.348531 -0.340104 -0.335580 -0.331902 -0.327841 -0.326081 -0.320835 -0.319909 -0.317526 -0.315999 -0.311361 -0.306397 -0.305086 -0.302419 -0.296430 -0.290942 -0.285849 -0.284245 -0.281636 -0.274674 -0.269186 -0.263795 -0.256365 -0.249916 -0.229494 -0.186984 -0.086940 -0.049182 -0.039783 -0.019994 0.015893 0.028561 0.048682 0.057179 0.064669 0.067822 0.072528 0.079896 0.084377 0.087185 0.090608 0.094654 0.097844 0.101237 0.105070 0.108391 0.114677 0.116857 0.118634 0.120848 0.123261 0.128027 0.130777 0.132671 0.135698 0.141017 0.144909 0.151019 0.152304 0.153679 0.157161 0.159678 0.165103 0.166952 0.168101 0.171317 0.178170 0.179560 0.180536 0.181648 0.189619 0.191702 0.193404 0.198843 0.203711 0.207843 0.210421 0.214067 0.221200 0.223980 0.224730 0.232111 0.236493 0.237471 0.243966 0.249300 0.255395 0.259449 0.261480 0.263051 0.264832 0.268099 0.273196 0.279247 0.285523 0.289964 0.293661 0.295835 0.300571 0.301820 0.306434 0.312298 0.326074 0.330319 0.334648 0.336946 0.343074 0.347006 0.354227 0.360479 0.361189 0.368432 0.371032 0.376615 0.386008 0.388928 0.399819 0.401008 0.409887 0.411441 0.419152 0.428182 0.429605 0.435563 0.437591 0.443080 0.452578 0.457582 0.461125 0.463686 0.471682 0.483658 0.486549 0.494407 0.498480 0.505256 0.512600 0.518515 0.523711 0.528506 0.539712 0.549080 0.555359 0.564521 0.572090 0.582714 0.585508 0.594500 0.599652 0.610647 0.614189 0.618580 0.627203 0.644054 0.656380 0.667574 0.671588 0.682184 0.704670 0.718544 0.724649 0.745987 0.765865 0.782884 0.784195 0.801886 0.805419 0.822330 0.834243 0.838319 0.841374 0.846316 0.865304 0.870349 0.873982 0.880039 0.891244 0.898560 0.916817 0.924265 0.940124 0.947082 0.949420 0.955362 0.964666 0.966179 0.986323 0.989776 1.000476 1.008584 1.016226 1.029419 1.040215 1.048950 1.056626 1.063737 1.076366 1.077267 1.087095 1.107766 1.112078 1.118183 1.121549 1.124466 1.137838 1.149897 1.155044 1.163959 1.172180 1.178938 1.191518 1.209136 1.227221 1.231656 1.252178 1.255376 1.266711 1.279868 1.304552 1.319849 1.332406 1.334672 1.361360 1.367921 1.399032 1.400767 1.441677 1.462222 1.497798 1.538261 1.632028 1.646625 1.656849 1.697082 1.711908 1.846914 22.345953 22.377390 22.455247 22.484053 22.526094 22.563415 22.591200 22.594071 22.606232 22.606911 22.619269 22.629357 22.639428 22.649271 22.672740 22.677250 22.682734 22.697270 22.709257 22.729165 22.744640 22.761530 22.787619 31.492353 41.489790 41.508601 41.567740 41.576634</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="342">29.114488 29.115655 29.116995 29.117283 22.047569 15.958022 15.959251 15.956547 15.959657 15.947022 15.957708 15.955129 15.958159 15.956650 15.957888 15.956117 15.956637 15.955902 15.957094 15.956849 15.956456 15.956872 15.952729 15.956823 15.956216 15.955240 15.955719 15.955369 2.432576 2.625240 2.833532 2.621051 2.182418 1.394520 1.392291 1.451215 1.351527 1.540544 1.450381 1.542316 1.558914 1.468676 1.511794 1.351214 1.461979 1.716824 1.418542 1.401250 1.437657 1.629959 1.482940 1.389548 1.613525 1.238521 1.549352 1.218828 1.177821 1.153601 1.334649 1.662315 1.142186 1.376881 1.306056 1.290411 1.195240 1.163723 1.212453 1.463239 1.264763 1.415256 1.167773 1.417790 1.283130 1.249563 1.289075 1.351527 1.291959 1.275172 1.254770 1.392995 1.375773 1.291764 1.424272 1.305933 1.390081 1.942265 1.509805 1.555387 1.420615 1.575506 1.466149 1.441259 1.372299 1.608882 1.376249 1.340392 1.355250 2.154841 2.228838 1.545970 1.536008 2.447941 1.472325 2.328993 1.812956 2.076573 2.517783 1.866942 1.642238 2.321836 1.443977 1.136331 1.243784 1.215288 1.391260 1.320129 1.530692 1.144184 1.402242 1.206581 1.110464 1.249882 1.278640 1.216267 1.176057 1.467030 1.347162 1.294226 1.321950 1.608186 1.256225 1.177170 1.404226 1.389258 1.431244 1.099178 1.124782 1.133536 1.520711 1.297207 1.333427 1.388964 1.302830 1.453720 1.206365 1.205190 1.300302 1.399520 1.230720 1.428322 1.456828 1.393521 1.985395 1.263718 1.474888 1.447641 1.668283 1.550527 1.811804 1.582081 1.375913 1.593960 1.668956 1.446801 1.799026 1.526947 1.438484 1.628588 1.476748 1.611855 1.603801 1.520852 1.627230 1.877812 1.570972 1.562699 1.459042 1.838348 1.592607 1.791719 1.592244 1.873292 1.547877 1.995077 1.907308 1.737678 1.883401 1.823717 2.052378 2.178737 1.882666 2.147828 2.317484 1.774506 2.268533 1.917972 2.213755 2.563698 1.967681 1.965974 2.393100 2.078201 2.143355 2.108849 2.832618 2.018721 1.793789 1.917336 1.926908 2.038808 2.094561 2.003933 1.959294 2.300714 2.142528 2.186661 2.321264 2.269283 2.228654 2.090634 2.544824 2.136584 2.185312 2.110927 2.018482 2.218445 2.137092 2.239479 2.261990 2.102019 2.100239 1.960335 2.136311 2.085407 2.190400 2.185868 2.090478 2.236771 2.083315 2.241358 2.235801 2.595665 2.486926 2.738305 2.743041 2.493434 2.950151 2.695640 2.510263 2.685505 2.841373 2.910484 2.685098 2.586006 2.741646 2.699663 2.840401 2.936184 3.044122 3.005207 3.034934 2.979233 2.989102 2.859989 2.865534 2.992201 2.954833 2.998550 3.081123 3.077286 2.821764 2.958407 2.486476 2.683000 2.724181 2.759485 2.880780 2.817683 2.738911 2.792434 2.801234 2.762699 2.780667 2.741139 2.789649 2.889515 2.732072 2.813872 2.914518 2.887617 2.677208 2.896252 2.852770 2.755598 2.819327 2.742642 2.868874 2.821260 2.902134 3.001969 3.281918 3.301694 3.328155 2.901016 2.930763 3.395156 3.227224 3.309494 3.527523 3.844539 4.623074 5.160436 5.034956 5.515321 57.397404 57.415273 57.417646 57.406115 57.410477 57.413485 57.407680 57.409430 57.403827 57.389605 57.398782 57.391727 57.397802 57.404529 57.380732 57.394598 57.394018 57.384913 57.395162 57.398353 57.397149 57.394866 57.406610 80.059204 105.846777 105.846358 105.842911 105.839135</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.242744639515D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13009.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T09:58:45.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="342">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="342">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  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  H  1S|2S|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|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                        y3="0.59773725"
                        z3="-0.9827226"/>
                  <atom elementType="H"
                        id="a57"
                        x3="9.05756911"
                        y3="1.67202744"
                        z3="0.55926946"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.67350038"
                        y3="2.77633099"
                        z3="0.29181826"/>
                  <atom elementType="H"
                        id="a59"
                        x3="7.80449465"
                        y3="1.86138344"
                        z3="1.8248569"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.25039999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H31NO4/c1-4-27-20(26)28-23(14-24)12-9-19-17-6-5-15-13-16(25)7-10-21(15,2)18(17)8-11-22(19,23)3/h13,17-19H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,21,18,27,19,15,22,13,14,20,11,16,24,23,17,25,8,9,6,26,10,7,12,5,2,4,3,1/CRV:13.3,14.2,15.3,16.3,20.3,24.1,25.1,26.1/rA:59OO1OO1N1CCCCCCCCCCCC3CCCCCC2C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s9;s7;s1s7;s9s11;s6;s8;s12s14;s10;s7;s15s17;s10;s10;s20;s5s12;s17;s2s22s24;s1s3s4;s3;s27;s6;s8;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s24;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131533</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-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">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H31NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.59598"
                        y3="0.39406"
                        z3="0.22153"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-7.30755"
                        y3="0.44105"
                        z3="-1.22229"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.74969"
                        y3="0.92479"
                        z3="0.38985"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.19001"
                        y3="-1.05411"
                        z3="-0.74541"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.43068"
                        y3="-0.41922"
                        z3="-2.93769"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.20004"
                        y3="-1.11874"
                        z3="0.09845"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.12861"
                        y3="0.11412"
                        z3="0.33124"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.22457"
                        y3="-0.91396"
                        z3="0.6522"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.85202"
                        y3="0.34764"
                        z3="-0.02641"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.34095"
                        y3="0.63858"
                        z3="0.43626"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.52182"
                        y3="1.33788"
                        z3="-0.39177"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.46939"
                        y3="-0.46434"
                        z3="-0.26295"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.9310"
                        y3="1.59694"
                        z3="0.09368"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.0365"
                        y3="-2.3278"
                        z3="0.5964"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.10762"
                        y3="-2.15417"
                        z3="0.39153"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.51931"
                        y3="-1.94203"
                        z3="0.27494"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.16688"
                        y3="-0.65548"
                        z3="0.30698"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.36209"
                        y3="0.42925"
                        z3="1.83365"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.55857"
                        y3="-1.92395"
                        z3="0.87568"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.94029"
                        y3="1.74487"
                        z3="-0.48855"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.40317"
                        y3="1.10527"
                        z3="1.92653"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.47701"
                        y3="1.85911"
                        z3="-0.41831"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.4699"
                        y3="-0.4369"
                        z3="-1.74574"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.42013"
                        y3="-0.68222"
                        z3="-0.25175"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.15559"
                        y3="0.51912"
                        z3="-0.69434"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.88404"
                        y3="-0.02019"
                        z3="-0.11388"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.20184"
                        y3="0.65923"
                        z3="0.11205"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.97582"
                        y3="1.81314"
                        z3="0.73618"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.09117"
                        y3="-1.22802"
                        z3="-1.0048"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.16442"
                        y3="-0.75556"
                        z3="1.74995"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.9196"
                        y3="0.09897"
                        z3="-1.11132"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.50896"
                        y3="1.15499"
                        z3="-1.48449"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.13903"
                        y3="2.24033"
                        z3="-0.21963"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.91066"
                        y3="1.95208"
                        z3="1.14133"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.34832"
                        y3="2.42552"
                        z3="-0.50726"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.74608"
                        y3="-3.2653"
                        z3="0.0928"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.89564"
                        y3="-2.48085"
                        z3="1.68285"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.68661"
                        y3="-3.04077"
                        z3="0.90292"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.11109"
                        y3="-2.3768"
                        z3="-0.69551"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.15113"
                        y3="-1.95817"
                        z3="1.18066"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.98951"
                        y3="-2.61266"
                        z3="-0.45904"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.78599"
                        y3="-0.42717"
                        z3="2.38541"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.06487"
                        y3="1.27212"
                        z3="1.93664"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.41662"
                        y3="0.70731"
                        z3="2.32773"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.54557"
                        y3="-1.84793"
                        z3="1.9844"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.19615"
                        y3="-2.7919"
                        z3="0.62763"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.65185"
                        y3="1.52048"
                        z3="-1.53566"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.49347"
                        y3="2.72362"
                        z3="-0.23394"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.93157"
                        y3="0.37769"
                        z3="2.61036"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.89118"
                        y3="2.07488"
                        z3="2.05581"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.45101"
                        y3="1.2328"
                        z3="2.25207"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.86006"
                        y3="2.60497"
                        z3="-1.13709"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.79823"
                        y3="2.19786"
                        z3="0.58826"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.96355"
                        y3="-1.63143"
                        z3="-0.34947"/>
                  <atom elementType="H"
                        id="a55"
                        x3="7.4641"
                        y3="-0.3192"
                        z3="0.55321"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.33541"
                        y3="0.59774"
                        z3="-0.98272"/>
                  <atom elementType="H"
                        id="a57"
                        x3="9.05757"
                        y3="1.67203"
                        z3="0.55927"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.6735"
                        y3="2.77633"
                        z3="0.29182"/>
                  <atom elementType="H"
                        id="a59"
                        x3="7.8045"
                        y3="1.86138"
                        z3="1.82486"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
               </bondArray>
               <formula concise="C 23 H 31 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.25039999999973</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/C23H31NO4/c1-4-27-20(26)28-23(14-24)12-9-19-17-6-5-15-13-16(25)7-10-21(15,2)18(17)8-11-22(19,23)3/h13,17-19H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,21,18,27,19,15,22,13,14,20,11,16,24,23,17,25,8,9,6,26,10,7,12,5,2,4,3,1/CRV:13.3,14.2,15.3,16.3,20.3,24.1,25.1,26.1/rA:59OO1OO1N1CCCCCCCCCCCC3CCCCCC2C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s9;s7;s1s7;s9s11;s6;s8;s12s14;s10;s7;s15s17;s10;s10;s20;s5s12;s17;s2s22s24;s1s3s4;s3;s27;s6;s8;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s24;s27;s27;s28;s28;s28;/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-21429.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=000131533-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131533</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000059 0.000018 0.010175 0.002836</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">-5.432746e-07</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">2721.3002195607</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">796</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">104</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">C23H31NO4</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="3.514939"
                                 y3="-0.368273"
                                 z3="-0.139341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-7.400125"
                                 y3="-0.428772"
                                 z3="1.214013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.670457"
                                 y3="-0.896644"
                                 z3="-0.291203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.09959"
                                 y3="1.07878"
                                 z3="0.844546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.322781"
                                 y3="0.435697"
                                 z3="3.012235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.116717"
                                 y3="1.141165"
                                 z3="-0.040443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.048308"
                                 y3="-0.090257"
                                 z3="-0.268743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.303067"
                                 y3="0.936566"
                                 z3="-0.606495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.934964"
                                 y3="-0.327362"
                                 z3="0.0636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.419747"
                                 y3="-0.61842"
                                 z3="-0.412141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.436668"
                                 y3="-1.316436"
                                 z3="0.446026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.383596"
                                 y3="0.48785"
                                 z3="0.338031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.011845"
                                 y3="-1.575524"
                                 z3="-0.05211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.956166"
                                 y3="2.352263"
                                 z3="-0.528295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.189382"
                                 y3="2.175296"
                                 z3="-0.349917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.436614"
                                 y3="1.966979"
                                 z3="-0.195571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.247904"
                                 y3="0.674554"
                                 z3="-0.286327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.294503"
                                 y3="-0.40125"
                                 z3="-1.769983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.636066"
                                 y3="1.94505"
                                 z3="-0.846669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.025708"
                                 y3="-1.727661"
                                 z3="0.504791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.469204"
                                 y3="-1.081268"
                                 z3="-1.90408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.561693"
                                 y3="-1.843092"
                                 z3="0.421526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.371857"
                                 y3="0.456531"
                                 z3="1.8207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.505757"
                                 y3="0.698713"
                                 z3="0.262071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.243756"
                                 y3="-0.504434"
                                 z3="0.695421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.799799"
                                 y3="0.046242"
                                 z3="0.207811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.120013"
                                 y3="-0.630512"
                                 z3="-0.000696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.900186"
                                 y3="-1.782104"
                                 z3="-0.6214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.001381"
                                 y3="1.247461"
                                 z3="1.062157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.233692"
                                 y3="0.781088"
                                 z3="-1.704122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.011753"
                                 y3="-0.081593"
                                 z3="1.14856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.414602"
                                 y3="-1.136414"
                                 z3="1.539074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.056114"
                                 y3="-2.217883"
                                 z3="0.276645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.982503"
                                 y3="-1.927908"
                                 z3="-1.100483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.433365"
                                 y3="-2.406049"
                                 z3="0.543188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.660726"
                                 y3="3.288188"
                                 z3="-0.024673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.824165"
                                 y3="2.508028"
                                 z3="-1.615465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.76496"
                                 y3="3.063609"
                                 z3="-0.85549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.20205"
                                 y3="2.395082"
                                 z3="0.737633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.075898"
                                 y3="1.986056"
                                 z3="-1.095987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.900115"
                                 y3="2.636111"
                                 z3="0.544018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.722181"
                                 y3="0.456992"
                                 z3="-2.315984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.99888"
                                 y3="-1.243216"
                                 z3="-1.86935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.353415"
                                 y3="-0.678857"
                                 z3="-2.272602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.613819"
                                 y3="1.871936"
                                 z3="-1.955436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.276469"
                                 y3="2.81178"
                                 z3="-0.60164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.74616"
                                 y3="-1.505747"
                                 z3="1.554831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.575907"
                                 y3="-2.705345"
                                 z3="0.251335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.992626"
                                 y3="-0.351482"
                                 z3="-2.582092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.955274"
                                 y3="-2.050087"
                                 z3="-2.031651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.514191"
                                 y3="-1.208887"
                                 z3="-2.238625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.949997"
                                 y3="-2.59117"
                                 z3="1.135165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.874254"
                                 y3="-2.179493"
                                 z3="-0.588548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.050834"
                                 y3="1.647181"
                                 z3="0.357755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.385022"
                                 y3="0.349293"
                                 z3="-0.437113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.24446"
                                 y3="-0.571767"
                                 z3="1.095306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="8.980304"
                                 y3="-1.640486"
                                 z3="-0.435167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.595078"
                                 y3="-2.74672"
                                 z3="-0.182066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="7.737924"
                                 y3="-1.827651"
                                 z3="-1.711577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 31 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.25039999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H31NO4/c1-4-27-20(26)28-23(14-24)12-9-19-17-6-5-15-13-16(25)7-10-21(15,2)18(17)8-11-22(19,23)3/h13,17-19H,4-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,21,18,27,19,15,22,13,14,20,11,16,24,23,17,25,8,9,6,26,10,7,12,5,2,4,3,1/CRV:13.3,14.2,15.3,16.3,20.3,24.1,25.1,26.1/rA:59OO1OO1N1CCCCCCCCCCCC3CCCCCC2C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s9;s7;s1s7;s9s11;s6;s8;s12s14;s10;s7;s15s17;s10;s10;s20;s5s12;s17;s2s22s24;s1s3s4;s3;s27;s6;s8;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s24;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5073503 0.0711781 0.0689795</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= 26565 NPrTT= 134067 LenC2= 21531 LenP2D= 65932.</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= 342 RedAO= T EigKep= 7.34D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 310 312 312 313 315 MxSgAt= 59 MxSgA2= 59.</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">-1248.42309375849</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.46522648088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042132722391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.21405183741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.251174643472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.68966446726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.475612629848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.64748629116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.042178176100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.93752691249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290040621328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.03549206313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097965150645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04185444618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006362383048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04266222072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000807774538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04302546494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000363244224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04303459829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009133347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04384171948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000807121188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04382452271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017196765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04385144725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026924540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04385530941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003862162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04385594085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000631432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04385609921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04385610456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04385610557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04385610571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.04385610570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-1249.04385611</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.242744627364e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.351598074103e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.138509371073e+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=      374236 IEndB=      374236 NGot=   939524096 MDV=   939283807</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939283807 LenY=   939166402</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=111111111</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= 939523160 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= 690000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 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 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 4.23D+02 1.36D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 1.96D+02 4.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 1.04D+00 1.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 6.78D-04 1.94D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 8.33D-08 6.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 6.93D-12 3.16D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 3.35D-15 3.59D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 813 with 180 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 260.38 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">347.973 1.524 223.774 -17.569 -0.509 209.387</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">504.623 12.797 389.350 -55.488 9.695 424.027</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">PT15042.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T11:01:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-18.82757 -18.82237 -18.77640 -18.73980 -14.02508 -10.08120 -10.01802 -9.97565 -9.97095 -9.95491 -9.93699 -9.93407 -9.93376 -9.91986 -9.91582 -9.91511 -9.91427 -9.91222 -9.91018 -9.90710 -9.90496 -9.90471 -9.90372 -9.90311 -9.90276 -9.90128 -9.89984 -9.89522 -1.05650 -0.97671 -0.95166 -0.93156 -0.84705 -0.81099 -0.79132 -0.74524 -0.73235 -0.71926 -0.70803 -0.69338 -0.67475 -0.66860 -0.64877 -0.63176 -0.61453 -0.60130 -0.58101 -0.56894 -0.55652 -0.54731 -0.54525 -0.52224 -0.51077 -0.49997 -0.48837 -0.46040 -0.45317 -0.45067 -0.44427 -0.43441 -0.42629 -0.42141 -0.41621 -0.41461 -0.40870 -0.40779 -0.39505 -0.38804 -0.38510 -0.37826 -0.37257 -0.36909 -0.36500 -0.36259 -0.35926 -0.35586 -0.35198 -0.35174 -0.34853 -0.34010 -0.33558 -0.33190 -0.32784 -0.32608 -0.32083 -0.31991 -0.31753 -0.31600 -0.31136 -0.30640 -0.30508 -0.30242 -0.29643 -0.29094 -0.28585 -0.28424 -0.28164 -0.27467 -0.26919 -0.26379 -0.25637 -0.24992 -0.22949 -0.18698</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="238">-0.08694 -0.04918 -0.03978 -0.01999 0.01589 0.02856 0.04868 0.05718 0.06467 0.06782 0.07253 0.07990 0.08438 0.08719 0.09061 0.09465 0.09784 0.10124 0.10507 0.10839 0.11468 0.11686 0.11863 0.12085 0.12326 0.12803 0.13078 0.13267 0.13570 0.14102 0.14491 0.15102 0.15230 0.15368 0.15716 0.15968 0.16510 0.16695 0.16810 0.17132 0.17817 0.17956 0.18054 0.18165 0.18962 0.19170 0.19340 0.19884 0.20371 0.20784 0.21042 0.21407 0.22120 0.22398 0.22473 0.23211 0.23649 0.23747 0.24396 0.24930 0.25539 0.25945 0.26148 0.26305 0.26483 0.26810 0.27320 0.27925 0.28552 0.28996 0.29366 0.29583 0.30057 0.30182 0.30643 0.31230 0.32607 0.33032 0.33465 0.33695 0.34307 0.34700 0.35423 0.36048 0.36119 0.36843 0.37103 0.37662 0.38601 0.38893 0.39982 0.40101 0.40989 0.41144 0.41915 0.42818 0.42960 0.43557 0.43759 0.44308 0.45258 0.45758 0.46113 0.46369 0.47168 0.48365 0.48655 0.49440 0.49848 0.50525 0.51260 0.51851 0.52371 0.52851 0.53971 0.54908 0.55536 0.56452 0.57209 0.58271 0.58551 0.59450 0.59965 0.61065 0.61419 0.61858 0.62720 0.64405 0.65638 0.66757 0.67159 0.68218 0.70467 0.71854 0.72465 0.74599 0.76587 0.78288 0.78420 0.80189 0.80542 0.82233 0.83424 0.83832 0.84137 0.84631 0.86530 0.87035 0.87398 0.88004 0.89125 0.89856 0.91682 0.92426 0.94012 0.94708 0.94942 0.95536 0.96467 0.96618 0.98632 0.98978 1.00048 1.00859 1.01623 1.02942 1.04021 1.04895 1.05663 1.06374 1.07637 1.07727 1.08710 1.10777 1.11208 1.11818 1.12155 1.12446 1.13784 1.14990 1.15504 1.16396 1.17218 1.17894 1.19152 1.20914 1.22722 1.23166 1.25218 1.25538 1.26671 1.27987 1.30455 1.31985 1.33241 1.33467 1.36136 1.36792 1.39903 1.40077 1.44168 1.46222 1.49780 1.53826 1.63203 1.64662 1.65684 1.69708 1.71191 1.84691 22.34595 22.37739 22.45525 22.48405 22.52609 22.56342 22.59120 22.59407 22.60623 22.60691 22.61927 22.62936 22.63943 22.64927 22.67274 22.67725 22.68273 22.69727 22.70926 22.72916 22.74464 22.76153 22.78762 31.49236 41.48979 41.50860 41.56774 41.57663</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.266556 -0.234524 -0.239809 -0.250826 -0.002968 -0.161617 0.306445 -0.154096 -0.100515 0.226868 -0.522535 0.262450 -0.536659 -0.544508 -0.480579 -0.499700 0.540981 -0.810250 -0.642221 -0.492427 -0.810544 -0.563401 -0.212775 -0.584768 0.178504 0.294145 -0.240539 -0.669056 0.257023 0.234780 0.212064 0.231745 0.228676 0.218892 0.231526 0.227910 0.230839 0.226888 0.221769 0.239537 0.270794 0.228834 0.258638 0.223600 0.221847 0.237126 0.221643 0.214758 0.219486 0.228526 0.236214 0.246862 0.231386 0.255768 0.231767 0.238145 0.215240 0.236368 0.232827</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.266556 -0.234524 -0.239809 -0.250826 -0.002968 0.095406 0.306445 0.080684 0.111549 0.226868 -0.062114 0.262450 -0.086241 -0.085759 -0.031921 0.010631 0.540981 -0.099178 -0.183247 -0.056026 -0.126318 -0.085154 -0.212775 -0.328999 0.178504 0.294145 0.229373 0.015379</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">1.95544801e+00 -4.91364412e-02 -2.31558155e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.47972535e+02 1.52425613e+00 2.23773701e+02 -1.75687031e+01 -5.09433475e-01 2.09386814e+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">-7.8736 -0.0009 -0.0006 0.0006 7.1555 9.7984 25.0586 28.6518 43.7598</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">24.6361 28.4311 43.7561 49.9440 55.8628 75.0740 79.7628 98.0483 116.7475 126.6574 137.5063 144.5524 159.9203 168.4177 171.5538 197.4741 199.7572 210.8424 224.0090 233.5234 247.9566 255.0738 263.5890 266.8796 280.7733 309.6932 315.3189 320.0665 358.4403 365.3454 371.2079 383.8109 408.5255 428.3150 431.6894 443.8938 457.7302 488.3097 493.9272 502.0409 527.2453 530.5411 557.6036 578.7849 624.0530 643.2402 653.0584 669.9931 685.2302 695.8754 697.5543 739.7801 772.9386 776.0206 802.3329 805.8032 823.8795 831.7348 834.0018 854.3092 881.6594 889.9946 906.9759 917.6842 924.8283 933.9419 946.3043 964.2285 968.5476 977.3415 989.3438 1005.2411 1007.0858 1026.9050 1027.7144 1037.9541 1041.2351 1049.9799 1063.8318 1074.4343 1085.9043 1113.0011 1113.5412 1114.5235 1120.6772 1126.0108 1133.7095 1137.4436 1156.0209 1164.1965 1173.0249 1185.2871 1188.8686 1190.1634 1205.4157 1219.0434 1230.8158 1234.2038 1240.9706 1254.0174 1254.8938 1273.1939 1278.0851 1279.3727 1286.8345 1292.6581 1308.3532 1320.8240 1323.3365 1326.2030 1337.3808 1338.6995 1345.4637 1348.2884 1354.3096 1357.2534 1361.5385 1372.5324 1384.7335 1395.9222 1403.1811 1442.5918 1455.6190 1460.0743 1461.9428 1466.1144 1466.5713 1467.6181 1472.6800 1473.9063 1476.9739 1477.6781 1485.9785 1486.7233 1494.0017 1495.2994 1584.8432 1624.3170 1628.5833 2184.0816 2923.7150 2928.3559 2951.7013 2962.4952 2971.8130 2975.6170 2980.0293 2980.6661 2985.2325 2996.0494 2999.2248 3000.4795 3003.9286 3013.7620 3032.4620 3033.6286 3038.6365 3040.9786 3043.7512 3054.5163 3062.7769 3065.6016 3075.1279 3076.7488 3082.4199 3091.3659 3095.9934 3103.3095 3112.1833 3112.5082 3117.5283</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">4.2662 5.0937 3.8475 3.1968 3.8026 4.4088 7.7590 3.4737 3.8175 6.6288 3.7646 1.9490 5.9081 2.4472 1.8457 1.7837 3.4323 1.4959 2.7089 2.5680 1.2724 3.4613 2.7666 2.4235 2.3325 2.9267 3.6017 4.0700 2.5738 3.4970 3.3691 2.7979 3.5727 3.7178 3.9504 3.8788 3.5989 4.9558 3.3844 3.1744 2.7975 2.6121 2.7084 4.5038 4.4393 3.6851 5.9149 3.3714 6.3196 4.5119 5.8787 2.8458 1.8057 2.0434 1.0985 2.2169 2.6811 2.8247 2.2019 2.3726 1.8141 1.7680 2.3166 1.9264 2.3207 1.8038 1.9132 2.4708 2.0741 2.5732 3.1301 2.1220 2.0148 2.8605 2.0196 1.9517 2.6020 3.3124 2.2195 2.2368 2.6715 1.9292 2.2701 2.0728 2.6560 2.0490 2.0253 1.4594 1.9614 1.9911 4.1295 1.5874 1.8053 1.8665 2.2100 1.5744 1.3142 1.5574 1.6156 1.4331 1.1320 1.5191 1.4602 1.9894 1.4411 1.4366 1.3817 1.4945 1.4649 1.3937 1.4401 1.3258 2.0450 1.4099 1.3858 1.4528 1.3640 1.4587 1.2292 1.1928 1.2662 1.0794 1.0857 1.0693 1.0396 1.0784 1.0828 1.0890 1.0746 1.0606 1.0578 1.0779 1.0580 1.0710 1.0782 1.0641 10.0096 7.7971 11.1476 12.6661 1.0818 1.0797 1.0663 1.0763 1.0672 1.0650 1.0606 1.0612 1.0373 1.0583 1.0360 1.0598 1.0417 1.0581 1.0693 1.0947 1.0997 1.0966 1.0985 1.1014 1.0955 1.1009 1.1072 1.0989 1.0990 1.0982 1.0984 1.0993 1.1007 1.1029 1.0911</array>
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                        y3="1.154986"
                        z3="-1.484492"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.139033"
                        y3="2.240327"
                        z3="-0.219626"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.910658"
                        y3="1.95208"
                        z3="1.141331"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.34832"
                        y3="2.425523"
                        z3="-0.50726"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.746075"
                        y3="-3.265299"
                        z3="0.0928"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.895639"
                        y3="-2.480846"
                        z3="1.682845"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.686607"
                        y3="-3.040771"
                        z3="0.902917"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.111086"
                        y3="-2.376798"
                        z3="-0.695512"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.15113"
                        y3="-1.958173"
                        z3="1.180664"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.989514"
                        y3="-2.612661"
                        z3="-0.459036"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.785994"
                        y3="-0.427172"
                        z3="2.385411"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.064865"
                        y3="1.272118"
                        z3="1.93664"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.416621"
                        y3="0.707309"
                        z3="2.32773"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.545573"
                        y3="-1.847925"
                        z3="1.984401"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.196151"
                        y3="-2.791899"
                        z3="0.627627"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.651854"
                        y3="1.520475"
                        z3="-1.535658"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.493471"
                        y3="2.723622"
                        z3="-0.233938"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.931574"
                        y3="0.377686"
                        z3="2.610364"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.891181"
                        y3="2.074883"
                        z3="2.055813"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.451007"
                        y3="1.232802"
                        z3="2.252072"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.860058"
                        y3="2.604974"
                        z3="-1.13709"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.798225"
                        y3="2.197861"
                        z3="0.588261"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.963549"
                        y3="-1.631426"
                        z3="-0.349465"/>
                  <atom elementType="H"
                        id="a55"
                        x3="7.464101"
                        y3="-0.319197"
                        z3="0.55321"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.335412"
                        y3="0.597737"
                        z3="-0.982723"/>
                  <atom elementType="H"
                        id="a57"
                        x3="9.057569"
                        y3="1.672027"
                        z3="0.559269"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.6735"
                        y3="2.776331"
                        z3="0.291818"/>
                  <atom elementType="H"
                        id="a59"
                        x3="7.804495"
                        y3="1.861383"
                        z3="1.824857"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.25039999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H31NO4/c1-4-27-20(26)28-23(14-24)12-9-19-17-6-5-15-13-16(25)7-10-21(15,2)18(17)8-11-22(19,23)3/h13,17-19H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,21,18,27,19,15,22,13,14,20,11,16,24,23,17,25,8,9,6,26,10,7,12,5,2,4,3,1/CRV:13.3,14.2,15.3,16.3,20.3,24.1,25.1,26.1/rA:59OO1OO1N1CCCCCCCCCCCC3CCCCCC2C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s9;s7;s1s7;s9s11;s6;s8;s12s14;s10;s7;s15s17;s10;s10;s20;s5s12;s17;s2s22s24;s1s3s4;s3;s27;s6;s8;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s24;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
