<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000203170</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.47958"
                        y3="-0.47324"
                        z3="-2.56482"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.88397"
                        y3="-0.34867"
                        z3="-0.31214"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.23344"
                        y3="-0.55312"
                        z3="2.86603"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.72001"
                        y3="-0.08984"
                        z3="1.92465"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.18729"
                        y3="-0.24888"
                        z3="-0.25616"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.42861"
                        y3="-0.69495"
                        z3="-0.26282"/>
                  <atom elementType="C"
                        id="a7"
                        x3="7.21318"
                        y3="1.19861"
                        z3="1.28912"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.88038"
                        y3="1.84322"
                        z3="0.89021"/>
                  <atom elementType="C"
                        id="a9"
                        x3="7.05436"
                        y3="-0.32382"
                        z3="1.3787"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.34112"
                        y3="1.23725"
                        z3="-0.41502"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.49956"
                        y3="-0.90335"
                        z3="0.0669"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.59028"
                        y3="-0.84572"
                        z3="-1.48898"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.07414"
                        y3="-0.6341"
                        z3="-1.51902"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.03525"
                        y3="-0.5766"
                        z3="-0.0228"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-7.21168"
                        y3="1.46087"
                        z3="-0.32336"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.70132"
                        y3="1.26111"
                        z3="-0.16239"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-7.58809"
                        y3="2.94757"
                        z3="-0.24976"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.3337"
                        y3="-0.21904"
                        z3="-0.22261"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.61037"
                        y3="-0.61278"
                        z3="1.31978"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.09315"
                        y3="-0.44042"
                        z3="-1.06584"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.72432"
                        y3="-0.36986"
                        z3="0.56494"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.76247"
                        y3="-0.51152"
                        z3="1.59033"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.25687"
                        y3="-0.34186"
                        z3="-0.76591"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-9.09186"
                        y3="3.15708"
                        z3="-0.41184"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.15512"
                        y3="-0.24957"
                        z3="0.86842"/>
                  <atom elementType="H"
                        id="a26"
                        x3="7.99848"
                        y3="1.45867"
                        z3="0.55405"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.55697"
                        y3="1.60347"
                        z3="2.25936"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.99922"
                        y3="2.93599"
                        z3="0.76863"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.13819"
                        y3="1.70015"
                        z3="1.70078"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.37198"
                        y3="-0.57874"
                        z3="2.21414"/>
                  <atom elementType="H"
                        id="a31"
                        x3="8.0239"
                        y3="-0.80129"
                        z3="1.61232"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.00578"
                        y3="1.51015"
                        z3="-1.26306"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.33858"
                        y3="1.66349"
                        z3="-0.63985"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.31872"
                        y3="-1.99337"
                        z3="0.18987"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.24807"
                        y3="-0.78418"
                        z3="-0.74591"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.00956"
                        y3="-0.44597"
                        z3="-2.44209"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.77524"
                        y3="-1.94554"
                        z3="-1.51404"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.03815"
                        y3="-0.76344"
                        z3="0.56962"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.75301"
                        y3="0.90013"
                        z3="0.46388"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.55175"
                        y3="1.0365"
                        z3="-1.28772"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.14817"
                        y3="1.81439"
                        z3="-0.94654"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.3548"
                        y3="1.68567"
                        z3="0.80356"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.04456"
                        y3="3.51305"
                        z3="-1.03184"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.25319"
                        y3="3.37188"
                        z3="0.71756"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.6921"
                        y3="-0.78157"
                        z3="0.65748"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.65095"
                        y3="-0.71127"
                        z3="-1.15875"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.32008"
                        y3="-0.71728"
                        z3="2.13159"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.42874"
                        y3="-0.41135"
                        z3="-2.10851"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-9.35098"
                        y3="4.22034"
                        z3="-0.35611"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.65803"
                        y3="2.6408"
                        z3="0.37192"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-9.45094"
                        y3="2.78204"
                        z3="-1.37682"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.9915"
                        y3="-0.23798"
                        z3="-1.57462"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.50941"
                        y3="-0.65053"
                        z3="3.5388"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a53" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
               </bondArray>
               <formula concise="C 19 H 28 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.21429999999975</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/C19H28N2O4/c1-2-3-7-12-25-19(24)16-9-8-15(13-17(16)22)20-18(23)14-21-10-5-4-6-11-21/h8-9,13,20,22H,2-7,10-12,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,17,15,7,8,9,16,20,23,10,11,18,19,12,14,21,22,13,25,6,5,3,1,4,2/E:(5,6)(10,11)/CRV:8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:53O1OOO1NNCCCCCCC3C3CCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s5s9;s5;s1s6s12;s6;;s15;s15;s2s16;s14;s14;;s3s19s21;s20s21;s17;s2s4s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s24;s24;s23;s3;/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-20464.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=000203170.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000203170</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">13 18 25 22 53 25 10 11 12 13 14 38 8 9 26 27 10 28 29 11 30 31 32 33 34 35 13 36 37 19 20 16 17 39 40 18 41 42 24 43 44 45 46 22 47 23 48 22 23 25 52 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.2137 1.4583 1.391 1.3605 0.9931 1.2084 1.5025 1.5016 1.4942 1.4137 1.4188 1.034 1.5333 1.5333 1.1066 1.1061 1.5368 1.1059 1.1083 1.5377 1.1084 1.1057 1.1115 1.1123 1.1117 1.1114 1.5311 1.1154 1.1155 1.4087 1.4121 1.532 1.5354 1.1078 1.1071 1.5263 1.1077 1.1106 1.5269 1.1076 1.1081 1.1043 1.1042 1.4029 1.0833 1.3864 1.0957 1.413 1.4108 1.4676 1.0975 1.0958 1.0961 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">18 22 10 10 11 13 13 14 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 5 5 5 8 8 32 5 5 5 9 9 34 5 5 5 13 13 36 1 1 6 6 6 19 16 16 16 17 17 39 15 15 15 18 18 41 15 15 15 24 24 43 2 2 2 16 16 45 14 14 22 14 14 23 22 22 23 3 3 19 20 20 21 17 17 17 49 49 50 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">2 3 5 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">25 53 11 12 12 14 38 38 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 13 36 37 36 37 37 6 12 12 19 20 20 17 39 40 39 40 40 18 41 42 41 42 42 24 43 44 43 44 44 16 45 46 45 46 46 22 47 47 23 48 48 23 25 25 19 21 21 21 52 52 49 50 51 50 51 51 4 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">117.5475 112.6949 111.369 110.4119 110.647 126.5249 116.6835 116.6305 110.0344 110.1958 110.1511 110.2204 110.1436 106.0263 111.1135 110.5244 109.728 109.5089 109.5897 106.2556 111.2074 109.6431 110.5048 109.5239 109.504 106.3347 109.6421 112.6281 107.9452 109.9606 109.6845 106.8976 109.5478 107.9973 112.613 109.503 109.9081 107.1924 110.8935 114.312 110.2492 107.8144 107.4582 105.7729 123.2092 121.3522 115.39 117.0838 122.5664 120.3471 111.2793 109.9428 110.1441 109.6494 109.7312 105.9544 111.085 110.6592 110.4359 109.6436 109.2623 105.6027 111.667 109.8888 109.7872 109.7719 109.7409 105.8177 109.1516 109.0442 101.1834 112.6053 113.3623 110.8148 118.4963 121.2704 120.2332 119.7819 120.0734 120.1447 117.4501 121.4535 121.0957 121.1565 116.6065 122.2361 121.6872 119.9413 118.3715 111.1384 111.6038 111.6684 107.3692 107.421 107.4102 120.4196 109.2391 130.3413</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="139">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">25 25 25 18 18 53 53 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 14 14 38 38 13 13 38 38 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 5 5 36 36 37 37 6 6 20 20 6 6 19 19 17 17 17 39 39 39 40 40 40 16 16 16 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 14 14 47 47 14 14 48 48 23 23 25 25 22 22 25 25 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">18 18 18 25 25 22 22 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">16 45 46 4 21 19 21 8 32 33 8 32 33 9 34 35 9 34 35 13 36 37 13 36 37 1 12 1 12 19 20 19 20 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 5 32 33 5 32 33 5 32 33 5 34 35 5 34 35 5 34 35 1 6 1 6 1 6 22 47 22 47 23 48 23 48 18 41 42 18 41 42 18 41 42 24 43 44 24 43 44 24 43 44 2 45 46 2 45 46 2 45 46 49 50 51 49 50 51 49 50 51 3 21 3 21 21 52 21 52 3 19 3 19 20 52 20 52 2 4 2 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">81.2019 -42.1887 -159.0253 1.5043 -178.5097 0.5354 -179.8115 -59.8876 62.896 -179.3289 176.7718 -60.4446 57.3306 59.8001 178.9994 -62.8374 -176.9935 -57.7943 60.369 -79.3521 42.7743 161.7596 156.8892 -80.9843 38.001 -0.3162 -177.8092 -175.5227 6.9843 -177.4678 3.1291 -2.2591 178.3378 -55.0832 -176.8733 66.2685 66.6612 -55.1289 -171.9871 -176.7023 61.5076 -55.3506 55.1054 -66.1683 176.9396 -66.6244 172.102 55.2099 176.7289 55.4553 -61.4368 57.2399 -67.1107 175.6078 179.6201 55.2695 -62.012 -64.1928 171.4566 54.1751 -57.2056 -175.4726 67.0261 64.1377 -54.1292 -171.6306 -179.6202 62.1129 -55.3885 146.8791 -35.5771 21.0377 -161.4185 -92.5631 84.9807 -179.3806 0.551 0.0364 179.968 179.3856 -0.7029 0.0015 179.9129 179.4467 -58.5187 58.0487 57.7648 179.7994 -63.6331 -58.6302 63.4044 179.9719 179.8944 57.8344 -58.1555 -58.2532 179.6868 63.697 57.7319 -64.3281 179.6821 169.7078 -69.043 57.7661 47.0843 168.3336 -64.8574 -68.2094 53.0399 179.8489 179.895 60.0697 -60.1704 -57.9778 -177.8031 61.9568 57.9181 -61.9072 177.8527 179.3689 -0.2645 -0.5635 179.8032 0.1855 -179.8769 -179.7259 0.2117 -179.2112 0.4379 1.0797 -179.2712 -0.3956 179.6658 179.3145 -0.6241 -170.1295 9.8547 10.1721 -169.8438</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">301</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</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">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 21321 NPrTT= 107562 LenC2= 15065 LenP2D= 45704.</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= 306 RedAO= T EigKep= 3.64D-04 NBF= 306</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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 16 out of a maximum of 301</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="153">0.00099 0.00281 0.00300 0.00360 0.00373 0.00417 0.00495 0.00540 0.00722 0.00847 0.00873 0.01160 0.01439 0.01483 0.01584 0.01710 0.01806 0.01895 0.01977 0.02008 0.02022 0.02083 0.02091 0.02132 0.02145 0.02207 0.02842 0.03463 0.03477 0.03490 0.03640 0.03864 0.03948 0.04269 0.04414 0.04757 0.04801 0.04829 0.04879 0.04928 0.04969 0.05063 0.05479 0.05495 0.05548 0.05662 0.05825 0.05866 0.06025 0.06385 0.06637 0.07928 0.07990 0.08002 0.08128 0.08332 0.08384 0.08428 0.08780 0.09019 0.09166 0.09869 0.11668 0.11976 0.12061 0.12200 0.12237 0.12336 0.13787 0.14146 0.14703 0.14973 0.15693 0.15960 0.15994 0.16000 0.16002 0.16010 0.16027 0.16213 0.17959 0.19053 0.21095 0.21874 0.22016 0.22197 0.22508 0.23083 0.23449 0.23817 0.23925 0.24506 0.24777 0.24999 0.25047 0.26320 0.27208 0.27519 0.28138 0.28261 0.28537 0.28851 0.29042 0.29541 0.29766 0.30164 0.30913 0.31527 0.31763 0.32029 0.32242 0.32319 0.32390 0.32451 0.32458 0.32551 0.32768 0.32791 0.32801 0.32831 0.32852 0.32866 0.32898 0.32959 0.32994 0.33036 0.33060 0.33139 0.33214 0.33578 0.34021 0.34134 0.34159 0.34213 0.34449 0.35527 0.35957 0.38332 0.40093 0.40716 0.41060 0.42783 0.43272 0.44078 0.44387 0.45131 0.47488 0.47726 0.49216 0.51144 0.53002 0.87094 0.99896</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.12863016D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00202897 0.00000138 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000046 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  </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">0.000024 0.000004 0.007995 0.002029</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">-2.862625e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">13 18 25 22 53 25 10 11 12 13 14 38 8 9 26 27 10 28 29 11 30 31 32 33 34 35 13 36 37 19 20 16 17 39 40 18 41 42 24 43 44 45 46 22 47 23 48 22 23 25 52 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.265 1.4879 1.4157 1.3973 0.9914 1.254 1.494 1.4915 1.4835 1.3875 1.411 1.0409 1.5458 1.5461 1.1095 1.1059 1.5413 1.1063 1.1081 1.5416 1.1077 1.1064 1.1184 1.1059 1.1058 1.1186 1.5477 1.1113 1.1068 1.4177 1.423 1.5464 1.5461 1.1098 1.1105 1.5354 1.1077 1.1064 1.5438 1.1092 1.1088 1.1053 1.1035 1.4131 1.0991 1.4027 1.0909 1.4294 1.4234 1.4869 1.0924 1.1056 1.1064 1.1066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">18 22 10 10 11 13 13 14 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 5 5 5 8 8 32 5 5 5 9 9 34 5 5 5 13 13 36 1 1 6 6 6 19 16 16 16 17 17 39 15 15 15 18 18 41 15 15 15 24 24 43 2 2 2 16 16 45 14 14 22 14 14 23 22 22 23 3 3 19 20 20 21 17 17 17 49 49 50 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">2 3 5 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">25 53 11 12 12 14 38 38 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 13 36 37 36 37 37 6 12 12 19 20 20 17 39 40 39 40 40 18 41 42 41 42 42 24 43 44 43 44 44 16 45 46 45 46 46 22 47 47 23 48 48 23 25 25 19 21 21 21 52 52 49 50 51 50 51 51 4 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">115.8889 110.2725 111.7599 111.858 113.8022 129.4253 110.068 120.4923 110.2734 109.3389 110.4771 109.36 110.4323 106.8875 110.8115 110.7703 109.6229 109.1881 109.0604 107.3056 110.9049 109.6058 110.7053 108.8469 109.2165 107.4784 111.0707 110.2259 108.2606 109.4446 110.4982 107.2615 110.7843 108.1948 110.7751 110.3246 109.1631 107.5429 112.3897 113.6655 109.3447 107.318 106.8759 106.8883 126.6915 121.7771 111.4986 117.6744 122.8982 119.4274 112.7588 109.5724 109.6649 109.1193 109.0932 106.4316 111.6819 109.7472 109.7623 109.1403 109.0141 107.3925 112.8947 109.1288 109.0924 109.5813 109.6224 106.3052 111.2283 108.8813 103.9297 110.8284 111.5389 110.2061 121.0014 119.5679 119.4303 118.8506 119.5612 121.5882 117.2427 122.3402 120.416 120.3982 119.2003 120.4005 123.0771 119.6176 117.3053 111.4425 111.0358 111.0116 107.766 107.7862 107.629 121.8609 110.4658 127.673</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="138">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">25 25 25 18 18 53 53 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 14 14 38 38 13 13 38 38 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 5 5 36 36 37 37 6 6 20 20 6 6 19 19 17 17 17 39 39 39 40 40 40 16 16 16 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 14 14 47 47 14 14 48 48 23 23 25 25 22 22 25 25 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">18 18 18 25 25 22 22 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">16 45 46 4 21 19 21 8 32 33 8 32 33 9 34 35 9 34 35 13 36 37 13 36 37 1 12 1 12 19 20 19 20 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 5 32 33 5 32 33 5 32 33 5 34 35 5 34 35 5 34 35 1 6 1 6 1 6 22 47 22 47 23 48 23 48 18 41 42 18 41 42 18 41 42 24 43 44 24 43 44 24 43 44 2 45 46 2 45 46 2 45 46 49 50 51 49 50 51 49 50 51 3 21 3 21 21 52 21 52 3 19 3 19 20 52 20 52 2 4 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">88.027 -34.3847 -151.8317 1.7162 -178.4613 -0.3789 179.2561 -58.3524 63.124 -179.8386 172.721 -65.8026 51.2348 58.4557 179.5081 -62.8439 -173.65 -52.5976 65.0504 -85.0905 37.0533 156.3949 147.0657 -90.7906 28.5511 -0.2594 -178.1918 -178.8645 3.2031 -179.7003 0.3518 -1.2208 178.8313 -53.9249 -175.2713 66.5005 66.3511 -54.9953 -173.2235 -176.2821 62.3716 -55.8566 54.2367 -65.9712 175.6381 -66.0266 173.7655 55.3749 176.6202 56.4123 -61.9783 55.8988 -66.0337 176.0661 178.1726 56.2401 -61.6602 -64.8605 173.207 55.3067 -56.3613 -176.1461 65.884 64.2971 -55.4876 -173.4575 -178.6337 61.5816 -56.3883 163.6197 -18.3305 37.9445 -144.0058 -76.423 101.6268 179.9439 -0.3031 -0.1063 179.6467 -179.981 0.0139 0.0719 -179.9332 -179.0481 -57.8754 59.9283 59.2077 -179.6196 -61.8159 -57.2712 63.9015 -178.2949 180.0131 57.9035 -57.8508 -57.9868 179.9036 64.1493 57.9137 -64.1959 -179.9502 176.0481 -62.6722 60.5197 54.5238 175.8034 -61.0047 -62.4942 58.7855 -178.0226 -179.6826 60.1669 -59.523 -57.8276 -177.9781 62.3321 58.4794 -61.6711 178.6391 179.6084 -0.0221 -0.1449 -179.7754 0.0929 -179.9183 -179.9019 0.0869 -179.4578 0.1771 0.9199 -179.4452 -0.216 179.7949 179.4139 -0.5752 -174.8612 4.9484 5.5282</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.479583"
                                 y3="-0.473244"
                                 z3="-2.564824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.883967"
                                 y3="-0.34867"
                                 z3="-0.312139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.233436"
                                 y3="-0.553115"
                                 z3="2.866034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.72001"
                                 y3="-0.089844"
                                 z3="1.924648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.187288"
                                 y3="-0.248884"
                                 z3="-0.256157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.428613"
                                 y3="-0.694949"
                                 z3="-0.262824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="7.213181"
                                 y3="1.198615"
                                 z3="1.289121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.880382"
                                 y3="1.843221"
                                 z3="0.890214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="7.05436"
                                 y3="-0.323816"
                                 z3="1.378697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.341122"
                                 y3="1.237255"
                                 z3="-0.415022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.499558"
                                 y3="-0.903346"
                                 z3="0.066904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.590276"
                                 y3="-0.845721"
                                 z3="-1.48898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.07414"
                                 y3="-0.634095"
                                 z3="-1.519022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.03525"
                                 y3="-0.576596"
                                 z3="-0.022804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.211675"
                                 y3="1.46087"
                                 z3="-0.323364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.701321"
                                 y3="1.261114"
                                 z3="-0.162385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.588086"
                                 y3="2.947573"
                                 z3="-0.249759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.333704"
                                 y3="-0.219042"
                                 z3="-0.222611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.610367"
                                 y3="-0.612779"
                                 z3="1.319781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.093154"
                                 y3="-0.440423"
                                 z3="-1.06584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.724323"
                                 y3="-0.369859"
                                 z3="0.564938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.762466"
                                 y3="-0.511518"
                                 z3="1.590328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.25687"
                                 y3="-0.341862"
                                 z3="-0.76591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-9.091856"
                                 y3="3.15708"
                                 z3="-0.411838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.155121"
                                 y3="-0.249565"
                                 z3="0.868416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.998481"
                                 y3="1.458668"
                                 z3="0.554046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.55697"
                                 y3="1.603474"
                                 z3="2.259361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.999219"
                                 y3="2.935985"
                                 z3="0.768626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.138193"
                                 y3="1.700151"
                                 z3="1.700778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.371983"
                                 y3="-0.578744"
                                 z3="2.214143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.023901"
                                 y3="-0.801293"
                                 z3="1.612319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.005782"
                                 y3="1.510154"
                                 z3="-1.263064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.338583"
                                 y3="1.663491"
                                 z3="-0.63985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.318715"
                                 y3="-1.993371"
                                 z3="0.189868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.248066"
                                 y3="-0.784177"
                                 z3="-0.745912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.009559"
                                 y3="-0.445971"
                                 z3="-2.442087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.775242"
                                 y3="-1.945538"
                                 z3="-1.514043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.038146"
                                 y3="-0.763439"
                                 z3="0.569624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.75301"
                                 y3="0.900126"
                                 z3="0.46388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.551751"
                                 y3="1.036502"
                                 z3="-1.287715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.148169"
                                 y3="1.814386"
                                 z3="-0.946535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.354804"
                                 y3="1.685667"
                                 z3="0.803556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.044557"
                                 y3="3.513053"
                                 z3="-1.031838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.253187"
                                 y3="3.371881"
                                 z3="0.717559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.6921"
                                 y3="-0.781568"
                                 z3="0.657482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.650948"
                                 y3="-0.711265"
                                 z3="-1.158746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.320075"
                                 y3="-0.717284"
                                 z3="2.131586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.428736"
                                 y3="-0.411351"
                                 z3="-2.108513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-9.350981"
                                 y3="4.220343"
                                 z3="-0.356107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.658031"
                                 y3="2.640798"
                                 z3="0.371916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-9.450938"
                                 y3="2.782035"
                                 z3="-1.376821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.991504"
                                 y3="-0.237979"
                                 z3="-1.574618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.509409"
                                 y3="-0.650533"
                                 z3="3.538802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a53" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 28 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.21429999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H28N2O4/c1-2-3-7-12-25-19(24)16-9-8-15(13-17(16)22)20-18(23)14-21-10-5-4-6-11-21/h8-9,13,20,22H,2-7,10-12,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,17,15,7,8,9,16,20,23,10,11,18,19,12,14,21,22,13,25,6,5,3,1,4,2/E:(5,6)(10,11)/CRV:8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:53O1OOO1NNCCCCCCC3C3CCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s5s9;s5;s1s6s12;s6;;s15;s15;s2s16;s14;s14;;s3s19s21;s20s21;s17;s2s4s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s24;s24;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5268268 0.0578232 0.0568514</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-14.01391 -10.01034 -10.00415 -9.97652 -9.96125 -9.93983 -9.93387 -9.93182 -9.92971 -9.91112 -9.90873 -9.90370 -9.90210 -9.90121 -9.90062 -9.89021 -9.88216 -9.88143 -9.88028 -9.87005 -1.00363 -0.98952 -0.98705 -0.91960 -0.86836 -0.85296 -0.78053 -0.73722 -0.72374 -0.70498 -0.69304 -0.68004 -0.67475 -0.65764 -0.62059 -0.59018 -0.58001 -0.57340 -0.56953 -0.54881 -0.53160 -0.51167 -0.50574 -0.50122 -0.48718 -0.47372 -0.46280 -0.45663 -0.43681 -0.42367 -0.41783 -0.41061 -0.40580 -0.40495 -0.40162 -0.39865 -0.38978 -0.38309 -0.38209 -0.37602 -0.37181 -0.37001 -0.36376 -0.35995 -0.35226 -0.34628 -0.34523 -0.33537 -0.33403 -0.32134 -0.31677 -0.31670 -0.30959 -0.30750 -0.29772 -0.29347 -0.28579 -0.28542 -0.28359 -0.28071 -0.27046 -0.26915 -0.26380 -0.22868 -0.21635 -0.21125 -0.20217 -0.19550 -0.19142</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="212">-0.06899 -0.02782 -0.02172 0.02643 0.03387 0.05770 0.06972 0.07834 0.08043 0.08849 0.09209 0.09471 0.09951 0.10297 0.10736 0.11375 0.11583 0.11819 0.12765 0.13150 0.14180 0.14552 0.14764 0.14892 0.15155 0.15624 0.15728 0.16172 0.16860 0.17453 0.18126 0.18394 0.18559 0.18668 0.18925 0.19039 0.19111 0.19352 0.19511 0.20188 0.20534 0.20597 0.20938 0.21837 0.22305 0.22824 0.23310 0.23591 0.23781 0.24658 0.25125 0.25422 0.25932 0.26013 0.26872 0.27155 0.28130 0.28270 0.28605 0.29026 0.29135 0.29597 0.29880 0.30939 0.31435 0.31473 0.32263 0.32300 0.32570 0.32970 0.33775 0.34313 0.34608 0.35122 0.35713 0.35942 0.36154 0.37151 0.37395 0.38360 0.38854 0.39422 0.40561 0.40978 0.41112 0.41497 0.41822 0.42616 0.42774 0.43711 0.44051 0.44356 0.44954 0.46620 0.46765 0.47137 0.47533 0.48242 0.49296 0.50513 0.50903 0.51445 0.52128 0.52796 0.53180 0.53755 0.55408 0.56994 0.57728 0.59525 0.61147 0.63137 0.64514 0.65490 0.66373 0.66885 0.68516 0.69198 0.72138 0.72937 0.75813 0.76821 0.77911 0.79637 0.80069 0.80845 0.83073 0.83312 0.83425 0.85833 0.86502 0.86856 0.88571 0.89067 0.90844 0.91707 0.92427 0.93585 0.94531 0.95706 0.96335 0.96657 0.97742 0.99240 0.99811 0.99964 1.00152 1.00510 1.01042 1.01600 1.03054 1.04275 1.06379 1.07221 1.09319 1.09399 1.09618 1.10407 1.12259 1.12634 1.12706 1.14742 1.15015 1.16006 1.16468 1.17534 1.18277 1.19654 1.20751 1.21311 1.22629 1.25504 1.27141 1.30516 1.33564 1.35655 1.36098 1.38908 1.43040 1.43438 1.46171 1.49660 1.55229 1.72111 1.72918 1.73817 1.80425 22.28887 22.43667 22.48946 22.49652 22.52227 22.57050 22.57080 22.58270 22.58912 22.59665 22.62668 22.63246 22.65920 22.66918 22.67303 22.68777 22.69655 22.73634 22.80386 31.50844 31.52432 41.52334 41.55483 41.55840 41.59163</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="306">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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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>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        <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>
                     </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">6.1646 -0.0141 1.5396</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3539</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.2304 -148.2057 -153.5707</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.2039 16.9107 -2.2989</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.4385 -8.5367 -13.9018 -3.2039 16.9107 -2.2989</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">154.9307 -111.2050 -0.0948 14.2915 -40.7048 -56.9329 21.9394 -42.4996 -14.8927 -1.0395</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21084.3579 -1587.3066 -1469.1389 1194.2428 -20.2234 1153.7696 4.7637 83.4242 -38.6898 -3938.2789 -4081.9987 -516.4567 27.5348 -44.8739 389.1662</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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                                 z3="-2.951588">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 y3="-0.291695"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-0.044897"
                                 z3="2.805934">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 z3="1.957533">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 y3="-0.289071"
                                 z3="-0.359051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-1.015139"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a12"
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                                 y3="-0.784266"
                                 z3="-1.673649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.190678"
                                 y3="-0.67362"
                                 z3="-1.823232">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.194423"
                                 y3="-0.434043"
                                 z3="-0.2870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.271161"
                                 y3="1.426033"
                                 z3="-0.147012">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="1.294083"
                                 z3="-0.267719">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.762693"
                                 y3="2.880544"
                                 z3="-0.329298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.276434"
                                 y3="-0.16228"
                                 z3="-0.106211">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.830303"
                                 y3="-0.286728"
                                 z3="1.07518">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.177664"
                                 y3="-0.478734"
                                 z3="-1.28161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.561123"
                                 y3="-0.22153"
                                 z3="0.474304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.525649"
                                 y3="-0.181535"
                                 z3="1.458833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.163327"
                                 y3="-0.373644"
                                 z3="-0.883856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-9.295835"
                                 y3="3.015927"
                                 z3="-0.209064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-3.000341"
                                 y3="-0.102649"
                                 z3="0.82837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="7.862016"
                                 y3="1.236631"
                                 z3="1.057397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="7.140304"
                                 y3="1.30373"
                                 z3="2.682734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="5.914848"
                                 y3="2.800249"
                                 z3="1.005325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="4.851316"
                                 y3="1.549628"
                                 z3="1.702411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="5.904424"
                                 y3="-0.834618"
                                 z3="2.265059">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.64145"
                                 y3="-1.091143"
                                 z3="1.941814">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a32"
                                 x3="6.249815"
                                 y3="1.459381"
                                 z3="-1.057397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.496828"
                                 y3="1.668823"
                                 z3="-0.75544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.177257"
                                 y3="-2.098424"
                                 z3="0.147159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.285157"
                                 y3="-0.844252"
                                 z3="-0.500409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.182634"
                                 y3="-0.258475"
                                 z3="-2.540335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.983681"
                                 y3="-1.856017"
                                 z3="-1.776735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.282175"
                                 y3="-0.476107"
                                 z3="0.164791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.599526"
                                 y3="1.053031"
                                 z3="0.845357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.762466"
                                 y3="0.778996"
                                 z3="-0.904096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.403432"
                                 y3="1.671989"
                                 z3="-1.254685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.244402"
                                 y3="1.91446"
                                 z3="0.505901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.433113"
                                 y3="3.254077"
                                 z3="-1.320311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.271469"
                                 y3="3.52671"
                                 z3="0.426021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.527646"
                                 y3="-0.544125"
                                 z3="0.900107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.715189"
                                 y3="-0.813566"
                                 z3="-0.881493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.613434"
                                 y3="-0.257798"
                                 z3="1.845854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.455338"
                                 y3="-0.593134"
                                 z3="-2.330353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-9.621282"
                                 y3="4.063258"
                                 z3="-0.348741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.647094"
                                 y3="2.6831"
                                 z3="0.785879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-9.80958"
                                 y3="2.398012"
                                 z3="-0.969799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.954048"
                                 y3="-0.40779"
                                 z3="-1.636808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.056065"
                                 y3="-0.044335"
                                 z3="3.37088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a53" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 28 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.21429999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H28N2O4/c1-2-3-7-12-25-19(24)16-9-8-15(13-17(16)22)20-18(23)14-21-10-5-4-6-11-21/h8-9,13,20,22H,2-7,10-12,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,17,15,7,8,9,16,20,23,10,11,18,19,12,14,21,22,13,25,6,5,3,1,4,2/E:(5,6)(10,11)/CRV:8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:53O1OOO1NNCCCCCCC3C3CCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s5s9;s5;s1s6s12;s6;;s15;s15;s2s16;s14;s14;;s3s19s21;s20s21;s17;s2s4s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s24;s24;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5235075 0.0585695 0.0563990</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= 274 275 276 276 276 MxSgAt= 53 MxSgA2= 53.</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 21321 NPrTT= 107562 LenC2= 15082 LenP2D= 45747.</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= 306 RedAO= T EigKep= 3.88D-04 NBF= 306</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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= 274 274 275 275 275 MxSgAt= 53 MxSgA2= 53.</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">-1149.17130603155</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.13820811755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.033097914002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.54521456971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.407006452161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.47881820368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.066396366033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.70502572867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.226207524992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.74039124078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035365512112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.74237650586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001985265083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.74301026741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000633761550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.74306410516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053837748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.74306728206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003176900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.74308318222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015900163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.74309067329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007491067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.74308893258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001740708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.74309110773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002175144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.74309116165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.74309116259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.74309116269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.74309116273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-1149.74309116</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.144944646628e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.864063768004e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.478615551038e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      303236 IEndB=      303236 NGot=   939524096 MDV=   939331443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939331443 LenY=   939237366</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.42532256e+00 -5.53728585e-03 6.05724684e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">8 8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032877052 0.008809757 -0.066243198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009421105 -0.006795966 -0.020126276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004692371 -0.001765109 0.032467325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027457518 0.008978721 0.066290538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008997372 -0.005924675 -0.013252672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006429774 0.000688259 0.000164862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003848318 0.003311326 0.005033639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003203723 0.007238419 0.000074286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004534394 -0.005738655 0.002820996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010810941 -0.001634964 0.007801560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006821274 -0.002838832 0.009348342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001725255 -0.001973978 0.009217023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023259885 -0.008628686 0.059990352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015757511 -0.001875784 -0.001389846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001152915 0.003105274 0.001117982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000722453 -0.000036608 0.003730826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000052082 0.000667941 0.000564591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002013483 -0.001028536 -0.004024909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006457966 0.001060828 -0.009137421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005769232 0.000222743 -0.017623422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003607506 0.000036851 -0.003005117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004604427 0.001119482 -0.005571400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010751544 0.001162717 -0.003593899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002982883 0.005274273 0.000279734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019362378 -0.006793630 -0.046680038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000382937 -0.000422847 -0.002448418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000054281 0.000084127 0.000617214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000233800 0.000843181 -0.001240341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000185329 -0.001614128 -0.001062231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001318784 0.000368855 -0.001662492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001308675 -0.000657820 -0.000690360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003343363 -0.002605803 -0.002851812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002987268 -0.001997554 0.000053542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000254305 0.003018346 -0.001277151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001344891 0.002576537 -0.003660773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001748514 0.001801979 0.002243148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000024412 0.004366677 0.003566184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002883904 0.001403096 -0.009152788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000558518 0.000165952 0.001527579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000133038 0.000125725 -0.002118538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001318208 -0.002119020 -0.002551993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002201340 -0.002424866 -0.001158187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000756910 -0.000652659 -0.001189406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000383498 -0.001000703 0.000754616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003062796 0.001212030 0.000674671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007110016 0.002238514 0.001457880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006722058 -0.001157201 0.006903857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000221399 -0.000143679 0.005398810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002491679 0.006530685 0.000192136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002677126 -0.003578580 0.005046315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001481656 -0.002689099 -0.006227860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002290464 -0.000457477 0.003374560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001558674 0.000144564 -0.002772019</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066290538</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011702330</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">-1149.76209246154</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76210393873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011477186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76210366801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000270713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76210399394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000325927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76210401173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76210401438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76210401472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76210401476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-1149.76210401</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.144081887566e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.842912270752e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.468380316152e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      303236 IEndB=      303236 NGot=   939524096 MDV=   939331443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939331443 LenY=   939237366</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="306">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="306">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="306">-18.797289 -18.782777 -18.743746 -18.738299 -14.040180 -14.021070 -10.011678 -10.009073 -9.982715 -9.965980 -9.943753 -9.938831 -9.937330 -9.937011 -9.919720 -9.917362 -9.909755 -9.909273 -9.909181 -9.907925 -9.898632 -9.886718 -9.885454 -9.885279 -9.876052 -0.984764 -0.977904 -0.956232 -0.906782 -0.876018 -0.858439 -0.780009 -0.740808 -0.721577 -0.705687 -0.699032 -0.680506 -0.674206 -0.659421 -0.618835 -0.593738 -0.580742 -0.577395 -0.573333 -0.547929 -0.527716 -0.512309 -0.510788 -0.501017 -0.492257 -0.475275 -0.462151 -0.457939 -0.439907 -0.424246 -0.423250 -0.412860 -0.407207 -0.405929 -0.397516 -0.394990 -0.389093 -0.383782 -0.382747 -0.378066 -0.374607 -0.368432 -0.364567 -0.359032 -0.355622 -0.346941 -0.343112 -0.335526 -0.334147 -0.323011 -0.321993 -0.314403 -0.311319 -0.302898 -0.300398 -0.299076 -0.293467 -0.290468 -0.286287 -0.281103 -0.273621 -0.271245 -0.262101 -0.232260 -0.218224 -0.213009 -0.205132 -0.197990 -0.194892 -0.076912 -0.034376 -0.027155 0.026719 0.026928 0.055432 0.059656 0.067595 0.078875 0.082471 0.087235 0.091632 0.096126 0.100440 0.103615 0.111197 0.112957 0.113296 0.118577 0.127160 0.136420 0.140865 0.144930 0.146087 0.149333 0.152494 0.154392 0.160534 0.162780 0.167000 0.173828 0.175506 0.180328 0.182459 0.183123 0.183233 0.185719 0.187042 0.192350 0.195041 0.198445 0.198755 0.202101 0.211206 0.217065 0.223098 0.225463 0.228597 0.231597 0.238782 0.245159 0.245969 0.254760 0.257957 0.261670 0.266037 0.277298 0.280225 0.282345 0.287225 0.289351 0.295281 0.297017 0.301567 0.309089 0.312392 0.314213 0.317378 0.322344 0.325213 0.333262 0.335129 0.340373 0.346274 0.347483 0.352477 0.358621 0.361543 0.367486 0.375371 0.379803 0.388609 0.397364 0.401875 0.403868 0.408240 0.410480 0.418380 0.420511 0.430285 0.434123 0.438392 0.440357 0.452388 0.454472 0.462045 0.468717 0.474700 0.483333 0.491578 0.492857 0.505453 0.508438 0.511436 0.518790 0.521187 0.531818 0.566229 0.574746 0.578210 0.605214 0.620191 0.635908 0.654996 0.658207 0.669373 0.684055 0.690739 0.713574 0.726560 0.748060 0.758928 0.774506 0.782842 0.797831 0.805657 0.819670 0.826438 0.834601 0.848588 0.855465 0.867259 0.877443 0.889276 0.897314 0.915508 0.923109 0.928434 0.934052 0.941824 0.955886 0.965838 0.969730 0.977703 0.985952 0.992493 1.002137 1.004224 1.013716 1.016297 1.025635 1.043346 1.068589 1.085033 1.085915 1.087225 1.091820 1.100652 1.111191 1.123769 1.127669 1.141450 1.148616 1.152017 1.154909 1.165991 1.185083 1.189799 1.208501 1.213714 1.231750 1.238806 1.245182 1.299809 1.325048 1.346511 1.357276 1.377831 1.422265 1.436179 1.453887 1.486109 1.550702 1.710477 1.721404 1.734853 1.789975 22.277618 22.426191 22.476380 22.489887 22.514319 22.562559 22.566773 22.575493 22.583036 22.586200 22.622130 22.624349 22.651050 22.657245 22.663823 22.676677 22.683728 22.723594 22.781357 31.504868 31.527295 41.516297 41.543338 41.555301 41.578843</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="306">29.116342 29.115893 29.117311 29.116790 22.043653 22.049422 15.956498 15.957311 15.956273 15.956816 15.955981 15.958563 15.958862 15.958275 15.953204 15.953118 15.954006 15.957784 15.957745 15.958372 15.953768 15.958597 15.958862 15.957288 15.957736 2.474023 2.572834 2.446901 2.810732 1.969190 1.866790 1.617944 1.412814 1.404011 1.629741 1.445428 1.721759 1.508373 1.591095 1.606484 1.610642 1.419694 1.569848 1.531831 1.604500 1.691829 1.226417 1.205156 1.492438 1.496913 1.583533 1.387537 1.467987 1.155904 1.228836 1.155482 1.219357 1.282004 1.180190 1.279382 1.460481 1.386734 1.757112 1.258405 1.280944 1.316045 1.264873 1.136158 1.697832 1.408782 1.774609 1.450754 1.438745 1.517229 1.423369 1.128954 1.259151 2.261967 1.428609 1.497696 1.334762 1.372010 1.378355 1.290695 1.220968 1.580476 1.308646 1.606199 2.289938 2.131873 1.636627 2.474463 1.696595 1.964815 1.875159 1.598012 2.168984 1.883188 1.607470 1.422675 1.578208 1.681178 1.216148 1.416180 1.062456 1.031269 1.316795 1.173405 1.334959 1.146390 1.163470 1.347827 1.911864 1.495186 1.251605 1.135278 1.471616 1.418249 1.349696 1.415811 1.307471 1.494955 1.471273 1.448596 1.897629 1.227032 1.420759 1.418447 1.293959 0.891269 1.345866 1.522414 1.345265 1.383990 1.448354 1.389007 1.417652 1.483811 1.957938 1.717159 1.366180 1.304663 1.860716 1.547225 1.675431 1.323627 1.374210 1.391175 1.585930 1.367495 1.287417 1.251980 1.562392 1.452684 1.975045 1.602528 1.458023 1.692525 1.286363 1.124283 1.449090 1.519111 1.513206 1.867692 1.438836 1.688478 1.560670 1.798495 1.802469 1.555326 1.949880 1.893734 2.052251 1.815961 1.707610 2.353761 2.153817 2.058126 1.932844 1.927231 2.328781 1.800186 1.898565 1.817224 2.118158 1.968013 2.330939 1.870469 2.080026 2.148328 1.714173 2.122606 2.241537 2.274256 2.411427 2.129418 2.783894 2.386320 2.102741 2.318858 2.392601 2.416710 2.509743 1.806303 1.883096 2.908868 2.277278 2.257137 2.359289 2.390847 2.334394 2.300990 2.174527 2.620030 2.634315 2.571414 2.506700 2.376647 2.568044 2.632392 2.604630 2.778070 2.485024 2.728249 2.839292 2.903944 2.759786 2.861729 2.721081 2.848845 2.850103 2.862386 2.866396 2.923472 2.763241 2.848836 2.966350 3.043866 2.989154 3.025767 3.040798 2.941834 2.764669 2.601831 2.861663 2.908099 2.726717 2.664455 2.817543 2.574392 2.629546 2.600204 2.658823 2.858273 2.757562 2.716193 2.720959 2.589803 2.754988 2.833618 2.734372 2.778515 2.759841 2.783801 2.891306 2.857465 2.873921 2.778758 2.844819 2.936631 2.888375 2.818721 3.331820 3.193226 2.937428 3.330693 4.029664 5.069474 5.046301 5.075003 5.231001 57.410370 57.407726 57.409858 57.413452 57.408326 57.411530 57.405994 57.394109 57.406634 57.402492 57.399818 57.395444 57.386982 57.371205 57.382753 57.378885 57.387307 57.399081 57.383253 80.074030 80.070726 105.845846 105.848064 105.844333 105.840353</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.144081887566D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9509.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Nov  6 21:00:18 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="306">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                           <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">25  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">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="306">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="306">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  H  1S|2S|27  H  1S|2S|28  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="306">1.13252 0.85918 0.97363 0.86040 1.26986 1.02476 1.08347 0.39532 0.38165 0.26155 1.13239 0.85930 0.94673 0.90711 0.99650 1.25990 1.15858 0.21704 0.47857 0.34175 1.13234 0.85936 0.95489 0.89905 1.15528 1.30271 0.98789 0.34979 0.51478 0.22943 1.13253 0.85914 0.97666 0.85671 1.26954 1.01868 1.08607 0.39474 0.37581 0.25627 1.15941 0.83089 0.82597 0.76638 1.06704 0.91896 1.02141 0.29149 0.05986 0.21699 1.15913 0.83108 0.82338 0.75415 0.98439 1.13196 1.00944 0.14101 0.46834 0.14946 1.17430 0.81429 0.72359 0.61684 0.88154 0.85731 0.91666 0.13289 0.07152 0.21018 1.17429 0.81424 0.72413 0.62236 0.88892 0.90862 0.86318 0.12853 0.17452 0.09068 1.17429 0.81423 0.72376 0.62339 0.92256 0.87165 0.86631 0.18692 0.09672 0.11075 1.17435 0.81420 0.73109 0.63302 0.94124 0.77664 0.90648 0.21989 0.05107 0.12645 1.17436 0.81422 0.73253 0.63038 0.83322 0.89943 0.88920 0.12509 0.16688 0.09788 1.17430 0.81410 0.73088 0.67116 0.87600 0.93815 0.83694 0.10919 0.20899 0.09573 1.17455 0.81409 0.78992 0.26632 0.90673 0.73180 0.83922 0.07905 0.17219 0.08822 1.17441 0.81407 0.76976 0.29527 0.83386 0.78710 0.94435 -0.13206 0.18484 -0.23975 1.17431 0.81427 0.72410 0.61654 0.85990 0.87448 0.91701 0.07802 0.10214 0.18270 1.17428 0.81423 0.72697 0.60819 0.87290 0.86316 0.93037 0.09178 0.08578 0.19983 1.17431 0.81429 0.72486 0.60769 0.86371 0.86768 0.91766 0.06512 0.12283 0.19687 1.17444 0.81412 0.74723 0.62339 0.66751 0.92547 0.98253 0.04049 0.12698 0.20032 1.17423 0.81409 0.73404 0.57716 0.90338 0.85112 0.90817 0.18762 0.30238 0.22096 1.17431 0.81407 0.74557 0.56340 0.90126 0.78781 0.95171 0.02757 0.24343 0.17640 1.17426 0.81391 0.74386 0.49110 0.87759 0.84499 0.91210 -0.05518 0.24797 -0.16914 1.17447 0.81384 0.77392 0.34628 0.95137 0.79208 0.77758 0.01085 0.18465 -0.03122 1.17441 0.81391 0.75447 0.58623 0.95191 0.72342 0.92523 0.05811 0.22426 0.08014 1.17426 0.81437 0.72500 0.68448 0.86653 0.91655 0.91618 0.13697 0.22816 0.23147 1.17460 0.81383 0.80005 0.24332 0.89318 0.74379 0.81282 0.07920 0.16799 0.09404 0.51266 0.29163 0.51505 0.26330 0.51296 0.27975 0.51251 0.29090 0.51240 0.28737 0.51317 0.28388 0.51120 0.29220 0.51633 0.24959 0.51675 0.26409 0.51151 0.30177 0.50750 0.25503 0.50894 0.24537 0.46970 0.17568 0.51275 0.29209 0.51337 0.30341 0.51208 0.28682 0.51171 0.25866 0.51395 0.29044 0.51389 0.28513 0.50960 0.26294 0.51603 0.26693 0.51294 0.27022 0.50542 0.18787 0.51126 0.27265 0.51077 0.27781 0.51092 0.28006 0.51080 0.20988 0.48596 0.16229</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">-0.242341 -0.297871 -0.385503 -0.226152 -0.158394 -0.452345 -0.399128 -0.389452 -0.390576 -0.374431 -0.363190 -0.455448 0.137913 0.568143 -0.343453 -0.367500 -0.355014 -0.302464 -0.673145 -0.385524 0.118549 0.206174 -0.292097 -0.693984 0.177168 0.195712 0.221646 0.207288 0.196592 0.200227 0.202950 0.196600 0.234074 0.219155 0.186717 0.237461 0.245691 0.354620 0.195165 0.183222 0.201103 0.229622 0.195601 0.200982 0.227460 0.217036 0.216842 0.306709 0.216086 0.211413 0.209021 0.279323 0.351747</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.52320033e+00 2.37114932e-01 7.06886370e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.4133 0.6027 1.7967</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6875</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.6678 -149.5169 -159.8572</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6115 20.1407 -2.6131</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">30.6795 -10.1696 -20.5099 -0.6115 20.1407 -2.6131</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">141.6843 -122.1360 22.8756 6.0099 -41.6740 -34.9607 10.2230 -34.5649 -8.8345 -1.4828</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20668.9287 -1465.1974 -1775.5530 1272.9190 44.5451 1287.3377 -91.1834 155.6681 -131.8252 -3878.6930 -4092.3176 -541.5488 -32.5210 -30.4293 467.6765</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1149.762104</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.09E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.307E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">22.8094455,-7.5608456,-15.2485999,-0.4546315,14.9741045,-1.9427446</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C19H28N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.5232003 0.2371149 0.7068864</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.62394373"
                        y3="-0.75050054"
                        z3="-2.95158771">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001786 0.000002455 0.000004408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005959 -0.000004630 0.000020375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000679 -0.000002846 -0.000001901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000016 0.000005914 -0.000009998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006442 0.000000740 0.000000163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001241 0.000001496 -0.000002876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001168 0.000001332 0.000002201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001889 -0.000001679 0.000000700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000195 0.000004195 0.000002028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001475 0.000004987 0.000002037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004288 -0.000000765 0.000002462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002000 -0.000002515 0.000002449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007693 0.000006572 -0.000001571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004294 0.000000754 -0.000003000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003878 -0.000003491 -0.000003118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002840 -0.000003944 0.000000424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005983 -0.000004196 0.000002470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007871 0.000002499 -0.000009611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006106 -0.000002665 -0.000001867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007321 -0.000000887 0.000000514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000014619 0.000001139 0.000002282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003632 -0.000004007 -0.000000072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002261 0.000007501 -0.000008270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001539 -0.000006118 -0.000001683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000022444 -0.000013518 -0.000006701</array>
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               <formula convention="iupac:inchi"
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
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               <parameter dictRef="g:keyword">
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                  <atom elementType="C"
                        id="a25"
                        x3="-3.00034"
                        y3="-0.10265"
                        z3="0.82837"/>
                  <atom elementType="H"
                        id="a26"
                        x3="7.86202"
                        y3="1.23663"
                        z3="1.0574"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.1403"
                        y3="1.30373"
                        z3="2.68273"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.91485"
                        y3="2.80025"
                        z3="1.00533"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.85132"
                        y3="1.54963"
                        z3="1.70241"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.90442"
                        y3="-0.83462"
                        z3="2.26506"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.64145"
                        y3="-1.09114"
                        z3="1.94181"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.24981"
                        y3="1.45938"
                        z3="-1.0574"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.49683"
                        y3="1.66882"
                        z3="-0.75544"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.17726"
                        y3="-2.09842"
                        z3="0.14716"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.28516"
                        y3="-0.84425"
                        z3="-0.50041"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.18263"
                        y3="-0.25848"
                        z3="-2.54034"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.98368"
                        y3="-1.85602"
                        z3="-1.77674"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.28218"
                        y3="-0.47611"
                        z3="0.16479"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.59953"
                        y3="1.05303"
                        z3="0.84536"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.76247"
                        y3="0.7790"
                        z3="-0.9041"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.40343"
                        y3="1.67199"
                        z3="-1.25469"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.2444"
                        y3="1.91446"
                        z3="0.5059"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.43311"
                        y3="3.25408"
                        z3="-1.32031"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.27147"
                        y3="3.52671"
                        z3="0.42602"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.52765"
                        y3="-0.54413"
                        z3="0.90011"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.71519"
                        y3="-0.81357"
                        z3="-0.88149"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.61343"
                        y3="-0.2578"
                        z3="1.84585"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.45534"
                        y3="-0.59313"
                        z3="-2.33035"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-9.62128"
                        y3="4.06326"
                        z3="-0.34874"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.64709"
                        y3="2.6831"
                        z3="0.78588"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-9.80958"
                        y3="2.39801"
                        z3="-0.9698"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.95405"
                        y3="-0.40779"
                        z3="-1.63681"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.05607"
                        y3="-0.04434"
                        z3="3.37088"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a53" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
               </bondArray>
               <formula concise="C 19 H 28 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.21429999999975</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/C19H28N2O4/c1-2-3-7-12-25-19(24)16-9-8-15(13-17(16)22)20-18(23)14-21-10-5-4-6-11-21/h8-9,13,20,22H,2-7,10-12,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,17,15,7,8,9,16,20,23,10,11,18,19,12,14,21,22,13,25,6,5,3,1,4,2/E:(5,6)(10,11)/CRV:8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:53O1OOO1NNCCCCCCC3C3CCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s5s9;s5;s1s6s12;s6;;s15;s15;s2s16;s14;s14;;s3s19s21;s20s21;s17;s2s4s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s24;s24;s23;s3;/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-4084.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=000203170-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">000203170</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000318 0.000063 0.081053 0.023651</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">-1.490353e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2080.6879494357</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">306</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">712</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">306</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">94</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">C19H28N2O4</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="2.694415"
                                 y3="3.114668"
                                 z3="0.050708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.739349"
                                 y3="0.616833"
                                 z3="-0.898789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.842367"
                                 y3="-2.550698"
                                 z3="-1.069364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.471151"
                                 y3="-1.699902"
                                 z3="-1.008046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.208053"
                                 y3="0.420644"
                                 z3="0.172947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.620408"
                                 y3="0.772822"
                                 z3="-0.31423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.802096"
                                 y3="-1.871144"
                                 z3="1.113014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.496912"
                                 y3="-1.440827"
                                 z3="1.820643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.769572"
                                 y3="-1.448954"
                                 z3="-0.373989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.238449"
                                 y3="0.065837"
                                 z3="1.623917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.483115"
                                 y3="0.059592"
                                 z3="-0.511369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.790264"
                                 y3="1.82764"
                                 z3="-0.042962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.251185"
                                 y3="1.986403"
                                 z3="-0.080859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.245261"
                                 y3="0.490245"
                                 z3="-0.455315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.382193"
                                 y3="0.129386"
                                 z3="0.30785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.841801"
                                 y3="0.238048"
                                 z3="0.390384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-8.045757"
                                 y3="-0.029759"
                                 z3="1.695218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.210691"
                                 y3="0.418659"
                                 z3="-0.997616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.870178"
                                 y3="-0.857512"
                                 z3="-0.684842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.238269"
                                 y3="1.492751"
                                 z3="-0.377895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.513518"
                                 y3="-0.227553"
                                 z3="-0.758114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.487412"
                                 y3="-1.219639"
                                 z3="-0.835426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.104414"
                                 y3="1.116574"
                                 z3="-0.530222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-9.583678"
                                 y3="-0.138862"
                                 z3="1.616447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.955505"
                                 y3="-0.562075"
                                 z3="-0.898159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.667349"
                                 y3="-1.389356"
                                 z3="1.613316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.947725"
                                 y3="-2.963912"
                                 z3="1.2010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.545999"
                                 y3="-1.663011"
                                 z3="2.903302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.642827"
                                 y3="-2.011736"
                                 z3="1.405385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.97693"
                                 y3="-2.013376"
                                 z3="-0.903382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.731218"
                                 y3="-1.683529"
                                 z3="-0.868368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.033671"
                                 y3="0.651644"
                                 z3="2.148649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.269141"
                                 y3="0.354167"
                                 z3="2.071539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.393479"
                                 y3="0.337966"
                                 z3="-1.577789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.340418"
                                 y3="0.636625"
                                 z3="-0.083185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.17652"
                                 y3="2.530701"
                                 z3="0.726171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.173593"
                                 y3="2.178054"
                                 z3="-1.02038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.324256"
                                 y3="0.00735"
                                 z3="-0.359477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.660277"
                                 y3="-0.735615"
                                 z3="-0.329483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.79434"
                                 y3="1.032138"
                                 z3="-0.190534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.5610"
                                 y3="1.096542"
                                 z3="1.031528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.426986"
                                 y3="-0.674342"
                                 z3="0.859027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.766527"
                                 y3="0.833766"
                                 z3="2.332878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.633591"
                                 y3="-0.930588"
                                 z3="2.193179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.411077"
                                 y3="-0.459773"
                                 z3="-1.637766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.570214"
                                 y3="1.338718"
                                 z3="-1.489526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.646461"
                                 y3="-1.632815"
                                 z3="-0.750874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.524521"
                                 y3="2.530695"
                                 z3="-0.202441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-10.03323"
                                 y3="-0.246028"
                                 z3="2.62081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.889317"
                                 y3="-1.015399"
                                 z3="1.014503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-10.021618"
                                 y3="0.761034"
                                 z3="1.14436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.88755"
                                 y3="1.876128"
                                 z3="-0.474383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.031975"
                                 y3="-3.120371"
                                 z3="-1.109381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a53" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 28 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.21429999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H28N2O4/c1-2-3-7-12-25-19(24)16-9-8-15(13-17(16)22)20-18(23)14-21-10-5-4-6-11-21/h8-9,13,20,22H,2-7,10-12,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,17,15,7,8,9,16,20,23,10,11,18,19,12,14,21,22,13,25,6,5,3,1,4,2/E:(5,6)(10,11)/CRV:8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:53O1OOO1NNCCCCCCC3C3CCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s5s9;s5;s1s6s12;s6;;s15;s15;s2s16;s14;s14;;s3s19s21;s20s21;s17;s2s4s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s24;s24;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5235075 0.0585695 0.0563990</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= 21321 NPrTT= 107562 LenC2= 15082 LenP2D= 45747.</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= 306 RedAO= T EigKep= 3.88D-04 NBF= 306</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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= 274 274 275 275 275 MxSgAt= 53 MxSgA2= 53.</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">-1149.20046425908</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.07921051583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.121253743253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.52159965660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.442389140767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.47996375338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041635903219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.68244097569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202477222307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.75870832687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076267351187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76077641577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002068088901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76186612850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001089712728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76197449794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108369436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76197874007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004242135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76199906740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020327331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76200530288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006235475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76200309146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002211419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76200596573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002874270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76200606856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76200607303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76200607328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.76200607332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1149.76200607</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.144082547831e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.842913414987e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.468380911648e+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=      303748 IEndB=      303748 NGot=   939524096 MDV=   939330931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939330931 LenY=   939236854</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=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 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=111</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= 939523256 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= 580000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 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 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 5.70D+02 1.70D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 2.03D+02 2.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 6.40D-01 5.76D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 2.94D-04 1.11D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 4.06D-08 1.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 3.52D-12 1.25D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.38D-15 1.95D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 733 with 162 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 253.83 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">368.759 13.241 232.363 6.664 8.207 160.378</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">523.089 46.725 491.550 23.507 35.528 253.584</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">PT6305.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Nov  6 21:35:50 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-18.79729 -18.78278 -18.74374 -18.73829 -14.04018 -14.02103 -10.01167 -10.00907 -9.98271 -9.96597 -9.94374 -9.93881 -9.93733 -9.93700 -9.91971 -9.91735 -9.90975 -9.90927 -9.90917 -9.90792 -9.89862 -9.88672 -9.88546 -9.88528 -9.87606 -0.98476 -0.97790 -0.95623 -0.90678 -0.87601 -0.85843 -0.78000 -0.74080 -0.72158 -0.70568 -0.69903 -0.68050 -0.67421 -0.65942 -0.61883 -0.59373 -0.58074 -0.57739 -0.57333 -0.54793 -0.52771 -0.51231 -0.51079 -0.50101 -0.49225 -0.47526 -0.46214 -0.45793 -0.43990 -0.42424 -0.42325 -0.41286 -0.40720 -0.40593 -0.39751 -0.39499 -0.38909 -0.38378 -0.38275 -0.37806 -0.37461 -0.36843 -0.36457 -0.35903 -0.35562 -0.34694 -0.34311 -0.33553 -0.33415 -0.32301 -0.32199 -0.31440 -0.31132 -0.30289 -0.30040 -0.29907 -0.29347 -0.29047 -0.28629 -0.28110 -0.27362 -0.27125 -0.26210 -0.23226 -0.21822 -0.21300 -0.20513 -0.19799 -0.19488</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="212">-0.07691 -0.03437 -0.02715 0.02672 0.02693 0.05544 0.05968 0.06760 0.07889 0.08248 0.08725 0.09162 0.09613 0.10045 0.10362 0.11119 0.11297 0.11330 0.11858 0.12717 0.13643 0.14087 0.14494 0.14608 0.14933 0.15250 0.15439 0.16053 0.16279 0.16700 0.17383 0.17551 0.18034 0.18246 0.18313 0.18323 0.18572 0.18705 0.19235 0.19505 0.19845 0.19877 0.20211 0.21122 0.21708 0.22311 0.22548 0.22859 0.23161 0.23878 0.24517 0.24597 0.25477 0.25798 0.26171 0.26608 0.27731 0.28022 0.28236 0.28726 0.28936 0.29531 0.29701 0.30158 0.30911 0.31238 0.31421 0.31741 0.32237 0.32525 0.33328 0.33514 0.34039 0.34629 0.34750 0.35249 0.35865 0.36160 0.36750 0.37538 0.37981 0.38863 0.39737 0.40191 0.40392 0.40827 0.41049 0.41840 0.42054 0.43031 0.43413 0.43842 0.44036 0.45238 0.45449 0.46206 0.46875 0.47471 0.48334 0.49161 0.49286 0.50547 0.50844 0.51144 0.51879 0.52119 0.53183 0.56623 0.57476 0.57822 0.60522 0.62019 0.63591 0.65502 0.65822 0.66941 0.68406 0.69077 0.71357 0.72657 0.74807 0.75893 0.77451 0.78285 0.79785 0.80570 0.81970 0.82648 0.83466 0.84861 0.85548 0.86726 0.87743 0.88929 0.89731 0.91552 0.92313 0.92845 0.93406 0.94185 0.95590 0.96586 0.96976 0.97771 0.98596 0.99249 1.00214 1.00424 1.01373 1.01631 1.02564 1.04336 1.06861 1.08504 1.08598 1.08723 1.09183 1.10067 1.11119 1.12379 1.12770 1.14147 1.14864 1.15202 1.15494 1.16600 1.18511 1.18982 1.20851 1.21372 1.23176 1.23883 1.24521 1.29982 1.32506 1.34651 1.35730 1.37784 1.42228 1.43619 1.45389 1.48616 1.55073 1.71047 1.72140 1.73486 1.78995 22.27763 22.42620 22.47639 22.48988 22.51433 22.56257 22.56677 22.57550 22.58304 22.58621 22.62212 22.62435 22.65106 22.65725 22.66382 22.67668 22.68373 22.72360 22.78136 31.50488 31.52732 41.51630 41.54334 41.55531 41.57885</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="53">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">-0.242344 -0.297879 -0.385526 -0.226160 -0.158198 -0.452323 -0.399057 -0.389555 -0.390751 -0.374407 -0.363033 -0.455408 0.137872 0.568228 -0.343493 -0.367568 -0.354968 -0.302425 -0.673207 -0.385541 0.118611 0.206186 -0.292103 -0.694000 0.177181 0.195697 0.221642 0.207308 0.196609 0.200230 0.202958 0.196540 0.234044 0.219104 0.186687 0.237451 0.245650 0.354609 0.195172 0.183231 0.201125 0.229642 0.195588 0.200970 0.227453 0.217032 0.216851 0.306705 0.216087 0.211421 0.209025 0.279294 0.351744</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O O N N 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="25">-0.242344 -0.297879 -0.033782 -0.226160 -0.158198 -0.097714 0.018283 0.014361 0.012437 0.056177 0.042758 0.027693 0.137872 0.568228 0.034910 0.063200 0.041590 0.142060 -0.456356 -0.078836 0.118611 0.206186 -0.012809 -0.057468 0.177181</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.47835645e+00 -8.08859276e-01 3.54554285e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.68758734e+02 1.32409750e+01 2.32362778e+02 6.66410715e+00 8.20687716e+00 1.60377740e+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">-26.8874 -9.4117 -0.9643 -0.0014 0.0010 0.0015 2.2999 11.0126 27.3818</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="153">-16.7083 9.9787 27.2464 33.5444 35.8427 39.6230 49.3782 68.6472 77.4066 84.0941 99.5174 124.1048 124.9992 131.5519 158.1342 192.1303 221.4564 223.0651 232.8469 239.7339 268.7301 290.2496 304.4086 311.3408 321.8455 331.6808 337.6557 374.6091 384.4045 394.5925 404.3859 446.3639 452.3025 469.3173 482.9536 511.5060 552.8084 562.0669 576.7402 597.5317 628.5720 672.5874 678.0364 732.1596 736.4332 751.8564 759.4629 772.3291 796.4446 802.1492 825.7785 850.5344 851.4956 854.8172 870.1689 875.1539 891.9023 893.9518 919.9957 929.1796 955.1049 969.9146 980.4228 988.0503 997.6691 1000.1613 1008.4547 1023.0835 1047.6093 1058.1962 1074.2665 1078.9828 1104.5679 1107.5317 1116.8082 1119.4444 1145.6132 1154.4411 1161.5037 1165.1249 1174.6697 1182.8007 1207.7955 1211.2006 1232.1308 1250.2038 1253.7416 1262.3539 1272.6326 1272.8084 1285.8088 1290.1455 1292.3859 1297.7298 1310.6429 1313.0960 1319.8824 1333.7927 1340.4580 1349.8651 1354.9771 1359.9484 1373.0442 1373.9854 1380.5260 1388.3021 1414.2705 1449.6095 1451.3970 1453.2762 1462.3228 1466.1634 1466.3821 1469.6668 1470.0118 1475.4466 1479.8455 1480.2734 1488.0660 1507.2556 1514.3829 1588.1962 1619.7627 1627.6492 1636.3540 2873.2776 2880.0387 2952.0901 2955.7871 2970.0706 2972.2842 2973.9649 2983.8702 2986.0113 2989.2711 2998.3423 3016.8084 3025.1134 3028.6616 3032.7287 3034.7454 3042.0270 3047.7733 3051.2578 3056.6844 3069.0639 3071.8888 3093.7156 3101.6889 3180.0626 3200.4083 3244.8844 3547.8876</array>
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                  <atom elementType="H"
                        id="a29"
                        x3="4.851316"
                        y3="1.549628"
                        z3="1.702411"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.904424"
                        y3="-0.834618"
                        z3="2.265059"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.64145"
                        y3="-1.091143"
                        z3="1.941814"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.249815"
                        y3="1.459381"
                        z3="-1.057397"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.496828"
                        y3="1.668823"
                        z3="-0.75544"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.177257"
                        y3="-2.098424"
                        z3="0.147159"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.285157"
                        y3="-0.844252"
                        z3="-0.500409"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.182634"
                        y3="-0.258475"
                        z3="-2.540335"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.983681"
                        y3="-1.856017"
                        z3="-1.776735"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.282175"
                        y3="-0.476107"
                        z3="0.164791"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.599526"
                        y3="1.053031"
                        z3="0.845357"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.762466"
                        y3="0.778996"
                        z3="-0.904096"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.403432"
                        y3="1.671989"
                        z3="-1.254685"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.244402"
                        y3="1.91446"
                        z3="0.505901"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.433113"
                        y3="3.254077"
                        z3="-1.320311"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.271469"
                        y3="3.52671"
                        z3="0.426021"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.527646"
                        y3="-0.544125"
                        z3="0.900107"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.715189"
                        y3="-0.813566"
                        z3="-0.881493"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.613434"
                        y3="-0.257798"
                        z3="1.845854"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.455338"
                        y3="-0.593134"
                        z3="-2.330353"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-9.621282"
                        y3="4.063258"
                        z3="-0.348741"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.647094"
                        y3="2.6831"
                        z3="0.785879"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-9.80958"
                        y3="2.398012"
                        z3="-0.969799"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.954048"
                        y3="-0.40779"
                        z3="-1.636808"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.056065"
                        y3="-0.044335"
                        z3="3.37088"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a53" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.21429999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H28N2O4/c1-2-3-7-12-25-19(24)16-9-8-15(13-17(16)22)20-18(23)14-21-10-5-4-6-11-21/h8-9,13,20,22H,2-7,10-12,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,17,15,7,8,9,16,20,23,10,11,18,19,12,14,21,22,13,25,6,5,3,1,4,2/E:(5,6)(10,11)/CRV:8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:53O1OOO1NNCCCCCCC3C3CCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s5s9;s5;s1s6s12;s6;;s15;s15;s2s16;s14;s14;;s3s19s21;s20s21;s17;s2s4s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s24;s24;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
