<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000147199</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="2.6145" y3="0.0097" z3="0.0273"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.2936"
                        y3="-4.6182"
                        z3="-0.1891"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.9594"
                        y3="-4.6788"
                        z3="0.6618"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.9329"
                        y3="0.4555"
                        z3="1.7977"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.3149"
                        y3="0.6194"
                        z3="-2.7913"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.5149"
                        y3="1.1622"
                        z3="0.6975"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.9425"
                        y3="2.3341"
                        z3="-0.1656"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.2162"
                        y3="1.1874"
                        z3="-0.6906"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7223"
                        y3="1.4751"
                        z3="-0.4832"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1566"
                        y3="0.3014"
                        z3="-0.9471"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6835"
                        y3="2.5555"
                        z3="1.2569"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.3923"
                        y3="2.1707"
                        z3="-0.2665"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.8006"
                        y3="3.5053"
                        z3="1.6634"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.9223"
                        y3="3.2550"
                        z3="0.6601"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.6054"
                        y3="1.0376"
                        z3="-2.1701"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.4451"
                        y3="-1.0184"
                        z3="-0.5014"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.7807"
                        y3="-1.0768"
                        z3="-0.0418"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.5958"
                        y3="0.5327"
                        z3="-0.5054"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.2974"
                        y3="-2.2109"
                        z3="-0.5954"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.3461"
                        y3="-2.2855"
                        z3="0.3856"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.9035"
                        y3="0.5968"
                        z3="0.8520"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.5998"
                        y3="0.6793"
                        z3="-1.4602"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.2896"
                        y3="-3.3885"
                        z3="-0.1782"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.5738"
                        y3="-3.4236"
                        z3="0.3054"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.2217"
                        y3="0.8086"
                        z3="1.2564"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.9179"
                        y3="0.8909"
                        z3="-1.0555"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.2287"
                        y3="0.9556"
                        z3="0.3027"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.7690"
                        y3="-5.4308"
                        z3="0.3496"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.3411"
                        y3="0.5353"
                        z3="3.1618"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.9825"
                        y3="1.8459"
                        z3="-3.4384"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.7622"
                        y3="1.2174"
                        z3="2.1015"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.4244"
                        y3="2.3883"
                        z3="-1.0169"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.5250"
                        y3="1.6644"
                        z3="0.5707"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.1086"
                        y3="0.2712"
                        z3="-2.0413"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.7516"
                        y3="1.6414"
                        z3="1.8595"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.7252"
                        y3="3.0441"
                        z3="1.4583"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.7743"
                        y3="2.3347"
                        z3="-1.2791"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.7446"
                        y3="1.1945"
                        z3="0.0888"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.4715"
                        y3="4.5491"
                        z3="1.5974"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.1294"
                        y3="3.3216"
                        z3="2.6914"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.8471"
                        y3="2.9434"
                        z3="1.1562"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.1333"
                        y3="4.1758"
                        z3="0.1035"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.4429"
                        y3="1.9655"
                        z3="-2.7303"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.6463"
                        y3="0.7196"
                        z3="-2.2983"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.0225"
                        y3="0.2535"
                        z3="-2.6645"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.3119"
                        y3="-2.2174"
                        z3="-0.9806"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.3660"
                        y3="-2.3286"
                        z3="0.7535"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.4676"
                        y3="0.8594"
                        z3="2.3060"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.7040"
                        y3="1.0050"
                        z3="-1.7977"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.4105"
                        y3="-5.9165"
                        z3="1.2645"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.0249"
                        y3="-6.2048"
                        z3="-0.3830"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.0242"
                        y3="-0.2780"
                        z3="3.4297"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.7415"
                        y3="1.5245"
                        z3="3.4088"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.4411"
                        y3="0.4014"
                        z3="3.7714"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.1561"
                        y3="2.3530"
                        z3="-2.9317"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.8571"
                        y3="2.5030"
                        z3="-3.4724"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-1.6763"
                        y3="1.6195"
                        z3="-4.4634"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.8362"
                        y3="1.3876"
                        z3="2.2314"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.2498"
                        y3="2.0649"
                        z3="2.5698"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-5.5326"
                        y3="0.2646"
                        z3="2.5907"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
               </bondArray>
               <formula concise="C 24 H 29 N 1 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">398.2598999999997</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/C24H29NO6/c1-24(25-7-5-6-8-25)13-17(16-11-19-20(30-14-29-19)12-18(16)31-24)23-21(27-3)9-15(26-2)10-22(23)28-4/h9-12,17H,5-8,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,31,29,30,13,14,11,12,25,26,19,20,9,28,27,16,10,17,23,24,21,22,18,8,7,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)(27,28)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:60OOOOOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s9;s7;s7;s11;s12s13;s8;s10;s1s16;s10;s16;s17;s4s18;s5s18;s2s19;s3s20s23;s21;s22;s6s25s26;s2s3;s4;s5;s6;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s20;s25;s26;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29727.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=000147199.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000147199</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 22 23 25 25 26 26 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">8 17 23 28 24 28 21 29 22 30 27 31 8 11 12 9 15 10 32 33 16 18 34 13 35 36 14 37 38 14 39 40 41 42 43 44 45 17 19 20 21 22 23 46 24 47 25 26 24 27 48 27 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.4356 1.3713 1.361 1.4421 1.3606 1.4422 1.3625 1.4261 1.3626 1.426 1.3612 1.4267 1.4554 1.4627 1.4625 1.5354 1.5372 1.5379 1.0989 1.0888 1.5174 1.5231 1.0957 1.5216 1.097 1.0944 1.5216 1.0946 1.097 1.5256 1.0964 1.0948 1.0947 1.0964 1.096 1.0959 1.095 1.4137 1.4079 1.4012 1.3933 1.3933 1.3804 1.0852 1.3777 1.0851 1.395 1.395 1.3727 1.3947 1.0792 1.3948 1.0871 1.0961 1.096 1.0954 1.0954 1.0952 1.094 1.0945 1.0935 1.0951 1.0955 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="117">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">8 23 24 21 22 27 8 8 11 1 1 1 7 7 9 8 8 8 10 10 32 9 9 9 16 16 18 7 7 7 13 13 35 7 7 7 14 14 37 11 11 11 14 14 39 12 12 12 13 13 41 8 8 8 43 43 44 10 10 17 1 1 16 10 10 21 16 16 23 17 17 24 4 4 18 5 5 18 2 2 19 3 3 20 21 21 27 22 22 27 6 6 25 2 2 2 3 3 50 4 4 4 52 52 53 5 5 5 55 55 56 6 6 6 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">17 28 28 29 30 31 11 12 12 7 9 15 9 15 15 10 32 33 32 33 33 16 18 34 18 34 34 13 35 36 35 36 36 14 37 38 37 38 38 14 39 40 39 40 40 13 41 42 41 42 42 43 44 45 44 45 45 17 19 19 16 20 20 21 22 22 23 46 46 24 47 47 18 25 25 18 26 26 19 24 24 20 23 23 27 48 48 27 49 49 25 26 26 3 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="117">117.1341 100.9752 100.9762 117.0142 117.0154 117.0706 112.4395 112.4459 105.0427 109.1179 110.8611 109.3365 106.8097 107.3155 113.2422 111.8565 110.7246 109.8546 109.4383 108.7295 106.0517 110.3999 109.6714 107.2915 114.9346 104.5949 109.584 102.9611 113.397 113.6782 109.1365 108.3623 108.9842 102.9248 113.144 113.2948 109.5738 108.969 108.7161 105.1703 110.9652 111.5058 109.7119 111.6639 107.8423 105.1471 111.5543 110.8762 111.7027 109.7278 107.8493 111.8336 112.4176 111.6894 109.0682 107.2498 104.1823 120.4012 120.5282 119.0105 123.9249 115.0083 121.0668 119.8797 119.878 120.2422 118.5642 121.453 119.982 117.946 121.1287 120.9179 120.9383 119.1884 119.8733 120.9425 119.1863 119.8712 125.8846 112.3706 121.7448 126.0125 112.3961 121.588 120.0025 120.2907 119.7068 120.0055 120.0734 119.9211 119.9937 120.001 120.0053 113.2808 108.6924 108.6797 108.6821 108.6749 108.7448 111.7708 111.7682 106.8784 112.7933 106.5919 106.5753 111.3818 110.1335 108.2139 109.8608 108.5788 108.6003 107.0219 111.6871 111.6857 106.7244 106.7247 112.5798</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="162">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="162">17 17 17 8 8 28 28 23 23 23 28 28 24 24 24 29 29 21 21 21 30 30 22 22 22 31 31 27 27 27 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 1 1 1 7 7 7 15 15 15 1 1 1 7 7 7 9 9 9 8 8 8 32 32 32 33 33 33 9 9 18 18 34 34 9 9 16 16 34 34 7 7 7 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 10 10 19 19 10 10 17 17 1 1 16 16 10 10 22 22 10 10 21 21 16 16 46 46 17 17 47 47 4 4 18 18 5 5 18 18 2 2 19 19 21 21 48 48 22 22 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="162">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="162">8 8 8 17 17 23 23 28 28 28 24 24 28 28 28 21 21 29 29 29 22 22 30 30 30 27 27 31 31 31 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="162">7 9 15 16 20 19 24 3 50 51 20 23 2 50 51 18 25 52 53 54 18 26 55 56 57 25 26 58 59 60 1 9 15 1 9 15 13 35 36 13 35 36 14 37 38 14 37 38 10 32 33 10 32 33 10 32 33 43 44 45 43 44 45 43 44 45 16 18 34 16 18 34 16 18 34 17 19 17 19 17 19 21 22 21 22 21 22 14 39 40 14 39 40 14 39 40 13 41 42 13 41 42 13 41 42 12 41 42 12 41 42 12 41 42 1 20 1 20 23 46 23 46 24 47 24 47 4 25 4 25 5 26 5 26 2 24 2 24 3 23 3 23 27 48 27 48 27 49 27 49 3 20 3 20 6 26 6 26 6 25 6 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="162">161.3116 43.9475 -81.5929 -15.0488 165.0849 -179.8001 0.2719 -0.3516 120.5591 -121.2443 -179.4475 -0.1108 0.292 -120.6245 121.1874 -179.9933 0.017 63.7478 -63.7462 -179.9885 -89.9962 89.9948 54.6042 -67.5454 173.8817 -0.0017 179.9971 179.9993 63.5357 -63.5375 -59.8957 60.0006 -178.2646 58.4259 178.3222 -59.943 164.7386 46.9565 -78.2671 42.1412 -75.6408 159.1355 -164.8689 76.973 -47.3583 -42.2757 -160.4338 75.235 -58.8026 178.844 62.0397 -177.5704 60.0762 -56.7281 64.5169 -57.8365 -174.6408 -172.3479 -49.2555 67.4437 -54.1205 68.9718 -174.3289 63.4973 -173.4104 -56.7111 42.7427 170.3771 -70.6694 165.8281 -66.5376 52.4159 -78.7507 48.8836 167.8372 -14.4449 168.4016 -139.1233 43.7232 100.6762 -76.4773 -63.0159 116.9892 62.0437 -117.9511 179.4536 -0.5413 -24.881 93.6827 -146.0755 95.8613 -145.575 -25.3332 -145.5848 -27.0212 93.2206 25.2333 146.4873 -93.2898 145.87 -92.876 27.3468 -95.2921 25.9619 146.1847 -0.2137 -121.3705 119.0788 -119.616 119.2271 -0.3235 120.8774 -0.2795 -119.8301 -0.5003 179.3583 176.6961 -3.4453 -179.993 -0.3165 2.8143 -177.5093 -178.1593 0.8612 1.9702 -179.0093 0.0129 -179.9976 -179.9923 -0.0027 -0.0203 179.9888 179.9848 -0.0061 179.255 -0.8233 -0.4263 179.4954 179.3798 0.0997 0.3572 -178.9229 179.9964 -0.0113 0.0067 179.9989 -179.9801 0.0538 0.0109 -179.9552 -0.1112 179.259 179.9575 -0.6724 179.9971 -0.0018 0.0047 -179.9941 179.9941 -0.007 -0.0397 179.9591</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="162">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">353</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29890 NPrTT= 152263 LenC2= 24991 LenP2D= 75123.</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= 368 RedAO= T EigKep= 2.04D-04 NBF= 368</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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 47 out of a maximum of 353</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="174">0.00157 0.00291 0.00374 0.00518 0.00535 0.00711 0.00836 0.01055 0.01109 0.01256 0.01319 0.01372 0.01399 0.01516 0.01630 0.01767 0.01867 0.02027 0.02095 0.02136 0.02151 0.02162 0.02166 0.02170 0.02189 0.02215 0.02250 0.02262 0.02307 0.02355 0.02365 0.02523 0.02621 0.02915 0.03144 0.03690 0.03750 0.04149 0.04857 0.05020 0.05273 0.05320 0.05495 0.05553 0.05613 0.05729 0.05966 0.06239 0.06361 0.06691 0.06818 0.06979 0.07139 0.07625 0.08214 0.08338 0.08550 0.09163 0.09546 0.09787 0.09830 0.10020 0.10028 0.10155 0.10694 0.10703 0.10727 0.11251 0.11537 0.11622 0.11846 0.14917 0.15301 0.15758 0.15875 0.15950 0.15982 0.15990 0.15999 0.16001 0.16003 0.16009 0.16020 0.16031 0.16074 0.16144 0.16219 0.16799 0.17019 0.19069 0.19931 0.20529 0.21273 0.21541 0.22658 0.23255 0.23491 0.23730 0.24005 0.24372 0.24650 0.24691 0.24758 0.24971 0.25320 0.26416 0.26514 0.27044 0.28172 0.28352 0.28714 0.29320 0.29688 0.30239 0.30524 0.31667 0.32045 0.32377 0.33816 0.33919 0.33971 0.34025 0.34038 0.34072 0.34104 0.34127 0.34139 0.34170 0.34180 0.34191 0.34199 0.34206 0.34219 0.34230 0.34251 0.34291 0.34322 0.34349 0.34441 0.34448 0.34597 0.34772 0.35104 0.35257 0.35389 0.35419 0.35579 0.36158 0.36655 0.37671 0.38067 0.38784 0.39641 0.40024 0.41561 0.41780 0.42093 0.43195 0.43470 0.44240 0.45087 0.45721 0.45846 0.47034 0.47130 0.47879 0.48436 0.49230 0.49332 0.49545 0.52145 0.52948 0.55518 0.61298</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.74493374D-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">0.00139440 0.00000123 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000739 0.00000736 0.00000736</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="343">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000033 0.000006 0.005665 0.001395</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.643716e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 22 23 25 25 26 26 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">8 17 23 28 24 28 21 29 22 30 27 31 8 11 12 9 15 10 32 33 16 18 34 13 35 36 14 37 38 14 39 40 41 42 43 44 45 17 19 20 21 22 23 46 24 47 25 26 24 27 48 27 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.5794 1.4016 1.4319 1.4809 1.4252 1.4871 1.4044 1.4626 1.4087 1.4635 1.4062 1.463 1.4305 1.4994 1.4903 1.5436 1.538 1.5533 1.1052 1.1014 1.5341 1.5284 1.1063 1.5521 1.1068 1.1075 1.5417 1.1044 1.1128 1.5495 1.1036 1.1055 1.1036 1.1057 1.1047 1.1019 1.1015 1.4251 1.4248 1.4276 1.4202 1.4248 1.3922 1.0939 1.3914 1.0919 1.4187 1.4119 1.4101 1.4123 1.0914 1.4115 1.0915 1.1002 1.109 1.107 1.1082 1.1 1.1072 1.1071 1.1001 1.1 1.1079 1.1077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="117">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">8 23 24 21 22 27 8 8 11 1 1 1 7 7 9 8 8 8 10 10 32 9 9 9 16 16 18 7 7 7 13 13 35 7 7 7 14 14 37 11 11 11 14 14 39 12 12 12 13 13 41 8 8 8 43 43 44 10 10 17 1 1 16 10 10 21 16 16 23 17 17 24 4 4 18 5 5 18 2 2 19 3 3 20 21 21 27 22 22 27 6 6 25 2 2 2 3 3 50 4 4 4 52 52 53 5 5 5 55 55 56 6 6 6 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">17 28 28 29 30 31 11 12 12 7 9 15 9 15 15 10 32 33 32 33 33 16 18 34 18 34 34 13 35 36 35 36 36 14 37 38 37 38 38 14 39 40 39 40 40 13 41 42 41 42 42 43 44 45 44 45 45 17 19 19 16 20 20 21 22 22 23 46 46 24 47 47 18 25 25 18 26 26 19 24 24 20 23 23 27 48 48 27 49 49 25 26 26 3 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="117">117.7599 103.9185 103.9592 118.5416 117.845 117.6051 118.6249 120.2181 109.7479 106.23 106.6704 105.5078 111.8243 112.4656 113.4818 113.203 108.4016 108.8912 109.2837 108.8108 108.1311 111.3293 110.6552 107.7828 113.5073 107.7922 105.3999 105.0755 110.8975 110.2739 110.9726 111.2785 108.3464 103.0304 111.0029 111.959 112.0667 110.462 108.3111 103.8165 112.4028 109.9845 112.961 109.6077 108.0173 102.4714 112.3683 109.8901 113.1547 110.3969 108.4631 110.3214 110.7217 110.5056 109.1129 108.7056 107.3979 120.7707 119.9819 119.2356 123.3951 114.8749 121.727 122.6274 120.8331 116.5382 118.5579 120.1336 121.2886 117.1086 120.0317 122.8591 115.122 122.2334 122.6436 115.2151 122.3741 122.4102 128.3292 110.0518 121.5311 127.8399 110.2955 121.8265 118.4163 120.5872 120.9951 118.8678 122.8876 118.2444 124.0855 114.796 121.1181 107.6267 109.1283 109.247 108.9435 108.7044 113.0475 111.267 111.5376 104.9129 109.7658 109.6106 109.6319 111.3167 111.3177 105.0748 109.551 109.7375 109.7531 105.1549 111.3855 111.3853 109.6075 109.6131 109.5966</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="161">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">17 17 17 8 8 28 28 23 23 23 28 28 24 24 24 29 29 21 21 21 30 30 22 22 22 31 31 27 27 27 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 1 1 1 7 7 7 15 15 15 1 1 1 7 7 7 9 9 9 8 8 8 32 32 32 33 33 33 9 9 18 18 34 34 9 9 16 16 34 34 7 7 7 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 10 10 19 19 10 10 17 17 1 1 16 16 10 10 22 22 10 10 21 21 16 16 46 46 17 17 47 47 4 4 18 18 5 5 18 18 2 2 19 19 21 21 48 48 22 22 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26</array>
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                  </module>
                  <module cmlx:templateRef="l103.catchall">
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                        <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>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.2936"
                                 y3="-4.6182"
                                 z3="-0.1891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.9594"
                                 y3="-4.6788"
                                 z3="0.6618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.9329"
                                 y3="0.4555"
                                 z3="1.7977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.3149"
                                 y3="0.6194"
                                 z3="-2.7913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.5149"
                                 y3="1.1622"
                                 z3="0.6975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.9425"
                                 y3="2.3341"
                                 z3="-0.1656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.2162"
                                 y3="1.1874"
                                 z3="-0.6906">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.7223"
                                 y3="1.4751"
                                 z3="-0.4832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.1566"
                                 y3="0.3014"
                                 z3="-0.9471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.6835"
                                 y3="2.5555"
                                 z3="1.2569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.3923"
                                 y3="2.1707"
                                 z3="-0.2665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.8006"
                                 y3="3.5053"
                                 z3="1.6634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.9223"
                                 y3="3.2550"
                                 z3="0.6601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.6054"
                                 y3="1.0376"
                                 z3="-2.1701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.4451"
                                 y3="-1.0184"
                                 z3="-0.5014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.7807"
                                 y3="-1.0768"
                                 z3="-0.0418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.5958"
                                 y3="0.5327"
                                 z3="-0.5054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.2974"
                                 y3="-2.2109"
                                 z3="-0.5954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.3461"
                                 y3="-2.2855"
                                 z3="0.3856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.9035"
                                 y3="0.5968"
                                 z3="0.8520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.5998"
                                 y3="0.6793"
                                 z3="-1.4602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.2896"
                                 y3="-3.3885"
                                 z3="-0.1782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.5738"
                                 y3="-3.4236"
                                 z3="0.3054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.2217"
                                 y3="0.8086"
                                 z3="1.2564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.9179"
                                 y3="0.8909"
                                 z3="-1.0555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.2287"
                                 y3="0.9556"
                                 z3="0.3027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.7690"
                                 y3="-5.4308"
                                 z3="0.3496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.3411"
                                 y3="0.5353"
                                 z3="3.1618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.9825"
                                 y3="1.8459"
                                 z3="-3.4384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.7622"
                                 y3="1.2174"
                                 z3="2.1015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.4244"
                                 y3="2.3883"
                                 z3="-1.0169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.5250"
                                 y3="1.6644"
                                 z3="0.5707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.1086"
                                 y3="0.2712"
                                 z3="-2.0413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.7516"
                                 y3="1.6414"
                                 z3="1.8595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.7252"
                                 y3="3.0441"
                                 z3="1.4583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.7743"
                                 y3="2.3347"
                                 z3="-1.2791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.7446"
                                 y3="1.1945"
                                 z3="0.0888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.4715"
                                 y3="4.5491"
                                 z3="1.5974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.1294"
                                 y3="3.3216"
                                 z3="2.6914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.8471"
                                 y3="2.9434"
                                 z3="1.1562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.1333"
                                 y3="4.1758"
                                 z3="0.1035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.4429"
                                 y3="1.9655"
                                 z3="-2.7303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.6463"
                                 y3="0.7196"
                                 z3="-2.2983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.0225"
                                 y3="0.2535"
                                 z3="-2.6645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.3119"
                                 y3="-2.2174"
                                 z3="-0.9806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.3660"
                                 y3="-2.3286"
                                 z3="0.7535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.4676"
                                 y3="0.8594"
                                 z3="2.3060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.7040"
                                 y3="1.0050"
                                 z3="-1.7977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.4105"
                                 y3="-5.9165"
                                 z3="1.2645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.0249"
                                 y3="-6.2048"
                                 z3="-0.3830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.0242"
                                 y3="-0.2780"
                                 z3="3.4297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.7415"
                                 y3="1.5245"
                                 z3="3.4088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.4411"
                                 y3="0.4014"
                                 z3="3.7714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.1561"
                                 y3="2.3530"
                                 z3="-2.9317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.8571"
                                 y3="2.5030"
                                 z3="-3.4724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.6763"
                                 y3="1.6195"
                                 z3="-4.4634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.8362"
                                 y3="1.3876"
                                 z3="2.2314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.2498"
                                 y3="2.0649"
                                 z3="2.5698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-5.5326"
                                 y3="0.2646"
                                 z3="2.5907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a31 a60" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 29 N 1 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">398.2598999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H29NO6/c1-24(25-7-5-6-8-25)13-17(16-11-19-20(30-14-29-19)12-18(16)31-24)23-21(27-3)9-15(26-2)10-22(23)28-4/h9-12,17H,5-8,13-14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,31,29,30,13,14,11,12,25,26,19,20,9,28,27,16,10,17,23,24,21,22,18,8,7,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)(27,28)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:60OOOOOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s9;s7;s7;s11;s12s13;s8;s10;s1s16;s10;s16;s17;s4s18;s5s18;s2s19;s3s20s23;s21;s22;s6s25s26;s2s3;s4;s5;s6;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s20;s25;s26;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1566758 0.1169521 0.0872327</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-18.77009 -13.97919 -10.00031 -9.97222 -9.96023 -9.96021 -9.95251 -9.95235 -9.95115 -9.94772 -9.94406 -9.94155 -9.94017 -9.89957 -9.89755 -9.89584 -9.89531 -9.89490 -9.89177 -9.88842 -9.88729 -9.88711 -9.87767 -9.87642 -9.87588 -9.87359 -1.05727 -0.99763 -0.99346 -0.98126 -0.97783 -0.96911 -0.85690 -0.78854 -0.77885 -0.74324 -0.72089 -0.69780 -0.69029 -0.67625 -0.66990 -0.66336 -0.65785 -0.64561 -0.63136 -0.62473 -0.61050 -0.58026 -0.57255 -0.56171 -0.54287 -0.53583 -0.52380 -0.51215 -0.50393 -0.49949 -0.47639 -0.47497 -0.46375 -0.45347 -0.45146 -0.44916 -0.44611 -0.43337 -0.43095 -0.42860 -0.42680 -0.41332 -0.40970 -0.40276 -0.39938 -0.39720 -0.38825 -0.38506 -0.38262 -0.37684 -0.37448 -0.36609 -0.35913 -0.35137 -0.34843 -0.34644 -0.34017 -0.33611 -0.33275 -0.32718 -0.32307 -0.32026 -0.31569 -0.31343 -0.31175 -0.30775 -0.30133 -0.29458 -0.29002 -0.28819 -0.28309 -0.27827 -0.26688 -0.26373 -0.25592 -0.24351 -0.22685 -0.21855 -0.20331 -0.19431 -0.18109 -0.17075 -0.15313</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.02314 -0.01963 -0.01377 0.00748 0.04306 0.05409 0.06640 0.06880 0.07240 0.07693 0.08091 0.08980 0.09229 0.09530 0.10086 0.10454 0.10920 0.11207 0.11395 0.11864 0.12093 0.12479 0.12972 0.13751 0.14617 0.14796 0.15021 0.15210 0.15648 0.15950 0.16108 0.16157 0.16628 0.16730 0.16938 0.17171 0.17630 0.18269 0.18687 0.18700 0.18758 0.19184 0.19455 0.19865 0.20233 0.20605 0.20689 0.21240 0.21806 0.22277 0.22778 0.22956 0.23507 0.24143 0.24560 0.25087 0.25394 0.25691 0.25802 0.26433 0.26814 0.27037 0.27638 0.27682 0.28406 0.28764 0.29165 0.29717 0.29819 0.30033 0.30213 0.30674 0.30744 0.31158 0.31460 0.31811 0.32434 0.32859 0.33103 0.33503 0.33805 0.34462 0.34618 0.35463 0.36145 0.36531 0.37761 0.37827 0.38057 0.38596 0.39327 0.39858 0.40398 0.40832 0.40947 0.41530 0.41655 0.42088 0.42957 0.43564 0.44124 0.44529 0.44756 0.44999 0.45287 0.45762 0.46137 0.46276 0.46754 0.47538 0.48481 0.48801 0.49114 0.49263 0.50339 0.51416 0.52176 0.53040 0.54243 0.55070 0.55800 0.56669 0.57896 0.58106 0.59315 0.60351 0.60610 0.61772 0.62199 0.63325 0.64783 0.65058 0.65714 0.66741 0.67280 0.69481 0.71202 0.72695 0.73495 0.75519 0.76565 0.76993 0.78015 0.78705 0.79191 0.80353 0.80774 0.81866 0.82210 0.82575 0.83252 0.84490 0.85814 0.86187 0.87427 0.88658 0.89797 0.90658 0.91940 0.92408 0.93249 0.94078 0.95219 0.95788 0.96624 0.97314 0.98594 0.99102 1.00299 1.00717 1.01635 1.01921 1.03324 1.03467 1.03918 1.05131 1.05625 1.06350 1.06818 1.07463 1.08132 1.08326 1.08695 1.09555 1.09905 1.11416 1.13343 1.13976 1.14439 1.14564 1.15417 1.16330 1.17075 1.17665 1.18816 1.19720 1.20869 1.21511 1.22239 1.23689 1.24372 1.26274 1.26761 1.27174 1.29357 1.30408 1.31394 1.36112 1.37949 1.39150 1.41931 1.43250 1.46861 1.49592 1.57405 1.59777 1.65744 1.75195 1.80392 1.81598 1.83488 1.87455 1.92967 22.30358 22.39612 22.48685 22.51385 22.51843 22.53428 22.54090 22.56445 22.58284 22.59117 22.60801 22.61478 22.62600 22.65638 22.66278 22.69576 22.72360 22.72561 22.73628 22.74579 22.75631 22.78029 22.83449 22.84860 31.60824 41.54876 41.55903 41.57139 41.59152 41.59979 41.64919</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="368">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                     <array dataType="xsd:string"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.9758 -15.3799 -2.1853</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.0485 -3.4978 10.5464 -2.9758 -15.3799 -2.1853</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-20.6263 -117.2476 17.4422 -10.8562 21.7847 67.2918 -51.0843 23.1983 1.9785 5.9575</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8862.4420 -5581.2597 -2307.2825 -59.1825 -330.7972 -127.1358 -43.4422 -40.0858 -63.5494 -2639.2739 -1704.7459 -1384.6050 67.7464 -13.0211 -101.5305</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>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.758284"
                                 y3="0.019018"
                                 z3="0.156364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.452631"
                                 y3="-4.561396"
                                 z3="0.015183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.795488"
                                 y3="-4.750278"
                                 z3="0.820487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.90648"
                                 y3="0.408841"
                                 z3="1.843254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.997236"
                                 y3="0.995722"
                                 z3="-2.769466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.573839"
                                 y3="1.368695"
                                 z3="0.477759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.202748"
                                 y3="2.37986"
                                 z3="-0.024308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.38976"
                                 y3="1.354387"
                                 z3="-0.602154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.887117"
                                 y3="1.604843"
                                 z3="-0.353156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.017725"
                                 y3="0.446145"
                                 z3="-0.854451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.987043"
                                 y3="2.742131"
                                 z3="1.414632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.654456"
                                 y3="2.45961"
                                 z3="-0.351468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.389023"
                                 y3="3.146447"
                                 z3="1.943656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.182128"
                                 y3="3.497125"
                                 z3="0.659481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.731456"
                                 y3="1.095981"
                                 z3="-2.079324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.521933"
                                 y3="-0.917733"
                                 z3="-0.404985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.86106"
                                 y3="-1.053679"
                                 z3="0.063046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.473252"
                                 y3="0.68743"
                                 z3="-0.455419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.310232"
                                 y3="-2.071914"
                                 z3="-0.4780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.383424"
                                 y3="-2.312205"
                                 z3="0.488662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.911986"
                                 y3="0.657941"
                                 z3="0.894952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.464133"
                                 y3="0.965342"
                                 z3="-1.440772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.211918"
                                 y3="-3.295817"
                                 z3="-0.068705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.532732"
                                 y3="-3.410501"
                                 z3="0.411643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.264881"
                                 y3="0.871416"
                                 z3="1.264881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.818511"
                                 y3="1.188606"
                                 z3="-1.110075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.206517"
                                 y3="1.135833"
                                 z3="0.246054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.64218"
                                 y3="-5.52142"
                                 z3="0.285164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.298225"
                                 y3="0.182551"
                                 z3="3.234138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.973849"
                                 y3="1.2398"
                                 z3="-3.831789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.043399"
                                 y3="1.327355"
                                 z3="1.862773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.599677"
                                 y3="2.540543"
                                 z3="-0.866226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.722671"
                                 y3="1.741915"
                                 z3="0.727245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.009314"
                                 y3="0.465189"
                                 z3="-1.960509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.582453"
                                 y3="1.882175"
                                 z3="1.981873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.269399"
                                 y3="3.581814"
                                 z3="1.495557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.807576"
                                 y3="2.78322"
                                 z3="-1.396261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.167318"
                                 y3="1.48232"
                                 z3="-0.209441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.342276"
                                 y3="3.982433"
                                 z3="2.662541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.864308"
                                 y3="2.28628"
                                 z3="2.449941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.27571"
                                 y3="3.433978"
                                 z3="0.79399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.929765"
                                 y3="4.517817"
                                 z3="0.317362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.535398"
                                 y3="2.000591"
                                 z3="-2.68239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.789902"
                                 y3="0.810663"
                                 z3="-2.190508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.123618"
                                 y3="0.267861"
                                 z3="-2.476807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.34397"
                                 y3="-1.982579"
                                 z3="-0.82447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.411216"
                                 y3="-2.383137"
                                 z3="0.850411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.565749"
                                 y3="0.83841"
                                 z3="2.313494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.58456"
                                 y3="1.398556"
                                 z3="-1.85872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.309937"
                                 y3="-6.242155"
                                 z3="1.047067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.947648"
                                 y3="-6.004267"
                                 z3="-0.665288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.015336"
                                 y3="-0.656553"
                                 z3="3.31786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.734327"
                                 y3="1.094895"
                                 z3="3.687563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.363665"
                                 y3="-0.077372"
                                 z3="3.752743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.447786"
                                 y3="2.234394"
                                 z3="-3.722066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.755941"
                                 y3="0.45641"
                                 z3="-3.847244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.394573"
                                 y3="1.205353"
                                 z3="-4.76642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-7.122986"
                                 y3="1.530631"
                                 z3="1.806598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.550425"
                                 y3="2.104261"
                                 z3="2.479823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-5.875792"
                                 y3="0.330818"
                                 z3="2.316525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a31 a60" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 29 N 1 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">398.2598999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H29NO6/c1-24(25-7-5-6-8-25)13-17(16-11-19-20(30-14-29-19)12-18(16)31-24)23-21(27-3)9-15(26-2)10-22(23)28-4/h9-12,17H,5-8,13-14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,31,29,30,13,14,11,12,25,26,19,20,9,28,27,16,10,17,23,24,21,22,18,8,7,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)(27,28)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:60OOOOOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s9;s7;s7;s11;s12s13;s8;s10;s1s16;s10;s16;s17;s4s18;s5s18;s2s19;s3s20s23;s21;s22;s6s25s26;s2s3;s4;s5;s6;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s20;s25;s26;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1527763 0.1081013 0.0821136</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= 349 349 351 351 352 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29890 NPrTT= 152263 LenC2= 24620 LenP2D= 73456.</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= 368 RedAO= T EigKep= 2.58D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 351 351 351 351 351 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.60805223679</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.75982272260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151770485813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.04286023451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.283037511907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.03729501595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005565218561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.07412447234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036829456390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.07824485388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004120381543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.07836668957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121835686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.07840874051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042050943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.07841181441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003073903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.07852995215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118137737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.07858428594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054333794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.07858343941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000846535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.07858447277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001033365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.07858448624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.07858448688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.07858448697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.07858448697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1436.07858449</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.431885731828e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.945529297199e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.782005954895e+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=      429358 IEndB=      429358 NGot=   939524096 MDV=   939247171</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939247171 LenY=   939111306</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.79695350e-01 8.99645606e-01 1.26601323e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017875798 -0.006311673 0.016040164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014505592 -0.024029411 -0.001590584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011388074 -0.020902182 0.007900358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031209802 -0.005305768 -0.001275671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004490946 -0.027061169 -0.027215690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030068057 0.004600511 -0.015983692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007446801 -0.014505443 -0.003913430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012617730 0.041247822 -0.029460553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005360468 -0.005385061 -0.006193120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003042104 0.003250276 0.000545927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001299845 0.017077024 0.017359446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020648063 0.009673148 -0.002902701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002058211 0.011147814 0.013589021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016381717 0.008407261 -0.000268908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005540962 -0.010725844 -0.008499434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001576097 0.004881926 0.000453351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011125363 -0.013660557 0.000419134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041896537 -0.011237096 -0.011492185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003404212 0.003611805 -0.000946904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011307044 -0.002207458 0.003899992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028463236 0.003056864 -0.000520742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016735326 0.006827462 0.027384783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018345527 0.045533621 -0.014928223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022770190 0.043219044 0.002150391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000953828 0.000723539 0.005756729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018352669 0.003671013 -0.011487834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017903000 -0.003860803 0.001089162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006971752 -0.071186764 0.009340032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012332740 -0.002309136 0.019277888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001917552 0.012038729 -0.009482702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017972687 0.002844964 0.010352235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003504144 0.002826057 -0.004012361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001281798 -0.002053935 0.006799314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007097687 0.002063371 -0.007797197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001997505 -0.010498820 0.001876184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006996428 -0.001733201 -0.002549537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001979063 -0.001997095 -0.006340828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000247094 -0.010399955 0.000973990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002399949 0.004296262 0.001399790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000105372 0.000360799 0.006614664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006484230 -0.001082971 0.000772875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002660924 0.003281784 -0.002987457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000166192 0.005435623 0.001064991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005240844 0.001457314 0.003210019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006257818 -0.004904758 -0.001430804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005842452 0.002310923 -0.001330350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004989332 0.001727023 0.001104448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000873113 0.000109893 0.004911862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003711556 0.000077982 -0.003075763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002525261 -0.001907828 0.006992855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002333315 -0.004086620 -0.005870781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008598879 -0.002258661 0.001612641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007921962 0.005192316 0.001713114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006495576 -0.001253034 -0.000746585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006526398 0.006291510 0.004451682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005762372 0.008350397 0.000135644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000850422 -0.003666573 -0.004609027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005376857 0.000795801 -0.003493023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007009074 0.003030230 0.005595745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005791129 -0.004888291 0.005617653</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071186764</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012751293</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13923439520</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13919004247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044352733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13919565989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005617418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13956038151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000364721627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13959882380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038442287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13959807074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000753056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13959896901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000898262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13959898328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13959898445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13959898462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13959898459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-1436.13959898</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.429289603813e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.790864352973e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.706921226415e+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=      429358 IEndB=      429358 NGot=   939524096 MDV=   939247171</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939247171 LenY=   939111306</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                        z3="1.26488074"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.8185114"
                        y3="1.18860615"
                        z3="-1.11007515"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.20651733"
                        y3="1.13583292"
                        z3="0.24605403"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.6421796"
                        y3="-5.52142013"
                        z3="0.28516415"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.29822521"
                        y3="0.18255106"
                        z3="3.23413789"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.97384949"
                        y3="1.23979992"
                        z3="-3.83178941"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.0433993"
                        y3="1.3273547"
                        z3="1.86277281"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.59967716"
                        y3="2.54054343"
                        z3="-0.8662257"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.72267149"
                        y3="1.74191455"
                        z3="0.7272452"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.00931436"
                        y3="0.4651893"
                        z3="-1.96050943"/>
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                        id="a35"
                        x3="2.58245268"
                        y3="1.88217459"
                        z3="1.98187334"/>
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                        id="a36"
                        x3="2.26939916"
                        y3="3.58181424"
                        z3="1.49555685"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.8075761"
                        y3="2.78322049"
                        z3="-1.39626136"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.16731809"
                        y3="1.48231962"
                        z3="-0.20944105"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.34227608"
                        y3="3.98243287"
                        z3="2.66254147"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.86430775"
                        y3="2.28628039"
                        z3="2.44994069"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.27571014"
                        y3="3.4339778"
                        z3="0.79398977"/>
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                        id="a42"
                        x3="4.92976481"
                        y3="4.51781661"
                        z3="0.31736161"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.53539801"
                        y3="2.00059084"
                        z3="-2.68239021"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.78990227"
                        y3="0.8106627"
                        z3="-2.19050755"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.12361838"
                        y3="0.2678606"
                        z3="-2.47680651"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.34396993"
                        y3="-1.98257874"
                        z3="-0.82447032"/>
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                        id="a47"
                        x3="3.41121561"
                        y3="-2.38313734"
                        z3="0.8504112"/>
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                        id="a48"
                        x3="-3.56574852"
                        y3="0.83841033"
                        z3="2.31349442"/>
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                        id="a49"
                        x3="-4.58456038"
                        y3="1.39855568"
                        z3="-1.85871995"/>
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                        id="a50"
                        x3="0.30993739"
                        y3="-6.24215546"
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                        id="a51"
                        x3="0.94764767"
                        y3="-6.004267"
                        z3="-0.66528761"/>
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                        id="a52"
                        x3="-2.01533578"
                        y3="-0.65655315"
                        z3="3.31785976"/>
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                        id="a53"
                        x3="-1.73432675"
                        y3="1.0948954"
                        z3="3.68756331"/>
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                        id="a54"
                        x3="-0.36366533"
                        y3="-0.07737175"
                        z3="3.75274282"/>
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                        id="a55"
                        x3="-3.44778576"
                        y3="2.23439358"
                        z3="-3.72206631"/>
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                        id="a56"
                        x3="-3.75594142"
                        y3="0.45641023"
                        z3="-3.84724386"/>
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                        id="a57"
                        x3="-2.39457348"
                        y3="1.20535342"
                        z3="-4.76642015"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-7.12298609"
                        y3="1.53063075"
                        z3="1.8065982"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.55042536"
                        y3="2.10426142"
                        z3="2.47982254"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-5.87579157"
                        y3="0.3308181"
                        z3="2.31652453"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">398.2598999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H29NO6/c1-24(25-7-5-6-8-25)13-17(16-11-19-20(30-14-29-19)12-18(16)31-24)23-21(27-3)9-15(26-2)10-22(23)28-4/h9-12,17H,5-8,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,31,29,30,13,14,11,12,25,26,19,20,9,28,27,16,10,17,23,24,21,22,18,8,7,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)(27,28)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:60OOOOOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s9;s7;s7;s11;s12s13;s8;s10;s1s16;s10;s16;s17;s4s18;s5s18;s2s19;s3s20s23;s21;s22;s6s25s26;s2s3;s4;s5;s6;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s20;s25;s26;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000147199</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H29NO6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.75828"
                        y3="0.01902"
                        z3="0.15636"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.45263"
                        y3="-4.5614"
                        z3="0.01518"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.79549"
                        y3="-4.75028"
                        z3="0.82049"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.90648"
                        y3="0.40884"
                        z3="1.84325"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.99724"
                        y3="0.99572"
                        z3="-2.76947"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.57384"
                        y3="1.3687"
                        z3="0.47776"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.20275"
                        y3="2.37986"
                        z3="-0.02431"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.38976"
                        y3="1.35439"
                        z3="-0.60215"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.88712"
                        y3="1.60484"
                        z3="-0.35316"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.01773"
                        y3="0.44615"
                        z3="-0.85445"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.98704"
                        y3="2.74213"
                        z3="1.41463"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.65446"
                        y3="2.45961"
                        z3="-0.35147"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.38902"
                        y3="3.14645"
                        z3="1.94366"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.18213"
                        y3="3.49713"
                        z3="0.65948"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.73146"
                        y3="1.09598"
                        z3="-2.07932"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.52193"
                        y3="-0.91773"
                        z3="-0.40499"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.86106"
                        y3="-1.05368"
                        z3="0.06305"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.47325"
                        y3="0.68743"
                        z3="-0.45542"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.31023"
                        y3="-2.07191"
                        z3="-0.4780"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.38342"
                        y3="-2.31221"
                        z3="0.48866"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.91199"
                        y3="0.65794"
                        z3="0.89495"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.46413"
                        y3="0.96534"
                        z3="-1.44077"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.21192"
                        y3="-3.29582"
                        z3="-0.06871"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.53273"
                        y3="-3.4105"
                        z3="0.41164"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.26488"
                        y3="0.87142"
                        z3="1.26488"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.81851"
                        y3="1.18861"
                        z3="-1.11008"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.20652"
                        y3="1.13583"
                        z3="0.24605"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.64218"
                        y3="-5.52142"
                        z3="0.28516"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.29823"
                        y3="0.18255"
                        z3="3.23414"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.97385"
                        y3="1.2398"
                        z3="-3.83179"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.0434"
                        y3="1.32736"
                        z3="1.86277"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.59968"
                        y3="2.54054"
                        z3="-0.86623"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.72267"
                        y3="1.74192"
                        z3="0.72725"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.00931"
                        y3="0.46519"
                        z3="-1.96051"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.58245"
                        y3="1.88218"
                        z3="1.98187"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.2694"
                        y3="3.58181"
                        z3="1.49556"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.80758"
                        y3="2.78322"
                        z3="-1.39626"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.16732"
                        y3="1.48232"
                        z3="-0.20944"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.34228"
                        y3="3.98243"
                        z3="2.66254"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.86431"
                        y3="2.28628"
                        z3="2.44994"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.27571"
                        y3="3.43398"
                        z3="0.79399"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.92977"
                        y3="4.51782"
                        z3="0.31736"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.5354"
                        y3="2.00059"
                        z3="-2.68239"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.7899"
                        y3="0.81066"
                        z3="-2.19051"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.12362"
                        y3="0.26786"
                        z3="-2.47681"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.34397"
                        y3="-1.98258"
                        z3="-0.82447"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.41122"
                        y3="-2.38314"
                        z3="0.85041"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.56575"
                        y3="0.83841"
                        z3="2.31349"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.58456"
                        y3="1.39856"
                        z3="-1.85872"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.30994"
                        y3="-6.24216"
                        z3="1.04707"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.94765"
                        y3="-6.00427"
                        z3="-0.66529"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.01534"
                        y3="-0.65655"
                        z3="3.31786"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.73433"
                        y3="1.09489"
                        z3="3.68756"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.36367"
                        y3="-0.07737"
                        z3="3.75274"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.44779"
                        y3="2.23439"
                        z3="-3.72207"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.75594"
                        y3="0.45641"
                        z3="-3.84724"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.39457"
                        y3="1.20535"
                        z3="-4.76642"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-7.12299"
                        y3="1.53063"
                        z3="1.8066"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.55043"
                        y3="2.10426"
                        z3="2.47982"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-5.87579"
                        y3="0.33082"
                        z3="2.31652"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
               </bondArray>
               <formula concise="C 24 H 29 N 1 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">398.2598999999997</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/C24H29NO6/c1-24(25-7-5-6-8-25)13-17(16-11-19-20(30-14-29-19)12-18(16)31-24)23-21(27-3)9-15(26-2)10-22(23)28-4/h9-12,17H,5-8,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,31,29,30,13,14,11,12,25,26,19,20,9,28,27,16,10,17,23,24,21,22,18,8,7,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)(27,28)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:60OOOOOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s9;s7;s7;s11;s12s13;s8;s10;s1s16;s10;s16;s17;s4s18;s5s18;s2s19;s3s20s23;s21;s22;s6s25s26;s2s3;s4;s5;s6;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s20;s25;s26;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32077.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=000147199-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">000147199</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000267 0.000054 0.068318 0.022344</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">-1.402421e-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">3218.5139967607</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">860</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">114</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H29NO6</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="2.697311"
                                 y3="0.300871"
                                 z3="0.018201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.854487"
                                 y3="4.621005"
                                 z3="0.195049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.402446"
                                 y3="5.008369"
                                 z3="-0.508112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.859061"
                                 y3="-0.291818"
                                 z3="-1.833554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.080616"
                                 y3="-1.142692"
                                 z3="2.704638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.489796"
                                 y3="-1.649422"
                                 z3="-0.700709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.312022"
                                 y3="-2.025822"
                                 z3="0.129545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.401834"
                                 y3="-1.08753"
                                 z3="0.710593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.933301"
                                 y3="-1.43861"
                                 z3="0.389943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.075527"
                                 y3="-0.371312"
                                 z3="0.895667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.180461"
                                 y3="-2.345054"
                                 z3="-1.329598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.751788"
                                 y3="-2.010687"
                                 z3="0.513856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.628539"
                                 y3="-2.622654"
                                 z3="-1.814255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.395438"
                                 y3="-2.964768"
                                 z3="-0.51198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.665314"
                                 y3="-0.863977"
                                 z3="2.209314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.376293"
                                 y3="1.045791"
                                 z3="0.520048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.718441"
                                 y3="1.299415"
                                 z3="0.113712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.491981"
                                 y3="-0.703736"
                                 z3="0.427525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.543139"
                                 y3="2.131171"
                                 z3="0.601029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.160087"
                                 y3="2.609301"
                                 z3="-0.242725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.878887"
                                 y3="-0.652711"
                                 z3="-0.937964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.496492"
                                 y3="-1.09374"
                                 z3="1.359649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.099718"
                                 y3="3.405887"
                                 z3="0.259593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.226274"
                                 y3="3.63746"
                                 z3="-0.160594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.196319"
                                 y3="-0.950975"
                                 z3="-1.371731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.816185"
                                 y3="-1.403443"
                                 z3="0.964627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.154087"
                                 y3="-1.325221"
                                 z3="-0.403628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.174097"
                                 y3="5.669688"
                                 z3="0.006831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.212486"
                                 y3="-0.039581"
                                 z3="-3.230227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.076465"
                                 y3="-1.501013"
                                 z3="3.715463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.906968"
                                 y3="-1.587485"
                                 z3="-2.101634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.697868"
                                 y3="-2.412898"
                                 z3="0.855487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.821818"
                                 y3="-1.544033"
                                 z3="-0.700725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.10868"
                                 y3="-0.434058"
                                 z3="1.999642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.734221"
                                 y3="-1.495421"
                                 z3="-1.880937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.532191"
                                 y3="-3.231751"
                                 z3="-1.471523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.888276"
                                 y3="-2.363715"
                                 z3="1.551403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.194257"
                                 y3="-0.993121"
                                 z3="0.429731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.673238"
                                 y3="-3.430274"
                                 z3="-2.564991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.056595"
                                 y3="-1.709962"
                                 z3="-2.267984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.485489"
                                 y3="-2.815292"
                                 z3="-0.59827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.208036"
                                 y3="-4.01428"
                                 z3="-0.218809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.515078"
                                 y3="-1.804116"
                                 z3="2.769683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.693977"
                                 y3="-0.505591"
                                 z3="2.37511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.981492"
                                 y3="-0.099871"
                                 z3="2.611524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.579816"
                                 y3="1.951535"
                                 z3="0.900476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.192827"
                                 y3="2.770772"
                                 z3="-0.558359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.457851"
                                 y3="-0.898326"
                                 z3="-2.430046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.592632"
                                 y3="-1.699541"
                                 z3="1.672324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.181946"
                                 y3="6.393778"
                                 z3="-0.741011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.40494"
                                 y3="6.135334"
                                 z3="0.986472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.987318"
                                 y3="0.746675"
                                 z3="-3.312626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.560257"
                                 y3="-0.962836"
                                 z3="-3.73501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.280864"
                                 y3="0.309585"
                                 z3="-3.699352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.469057"
                                 y3="-2.522828"
                                 z3="3.549214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.915674"
                                 y3="-0.779076"
                                 z3="3.727305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.538218"
                                 y3="-1.461214"
                                 z3="4.674102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.969414"
                                 y3="-1.872408"
                                 z3="-2.098171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.332942"
                                 y3="-2.300271"
                                 z3="-2.725964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-5.797847"
                                 y3="-0.563851"
                                 z3="-2.510699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a31 a60" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 29 N 1 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">398.2598999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H29NO6/c1-24(25-7-5-6-8-25)13-17(16-11-19-20(30-14-29-19)12-18(16)31-24)23-21(27-3)9-15(26-2)10-22(23)28-4/h9-12,17H,5-8,13-14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,31,29,30,13,14,11,12,25,26,19,20,9,28,27,16,10,17,23,24,21,22,18,8,7,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)(27,28)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:60OOOOOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s9;s7;s7;s11;s12s13;s8;s10;s1s16;s10;s16;s17;s4s18;s5s18;s2s19;s3s20s23;s21;s22;s6s25s26;s2s3;s4;s5;s6;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s20;s25;s26;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1527763 0.1081013 0.0821136</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= 29890 NPrTT= 152263 LenC2= 24620 LenP2D= 73456.</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= 368 RedAO= T EigKep= 2.58D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 350 351 351 351 351 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.70603787335</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.82838826946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122350396105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.08897336305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.260585093596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.08353295790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005440405156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13405205191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050519094014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13924686384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005194811934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13942645929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179595447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13947879330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052334004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13950144502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022651726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13955123422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049789203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13953913056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012103661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13955290845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013777884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13955349616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000587715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13955349982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13955350011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.13955350023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</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">-1436.13955350</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.429289740735e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.790864609006e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.706921318010e+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=      429970 IEndB=      429970 NGot=   939524096 MDV=   939246559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939246559 LenY=   939110694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523124 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 950000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 2.90D-14 1.00D-09 XBig12= 5.25D+02 9.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.90D-14 1.00D-09 XBig12= 2.43D+02 3.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.90D-14 1.00D-09 XBig12= 9.31D-01 7.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 2.90D-14 1.00D-09 XBig12= 8.04D-04 2.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">127 vectors produced by pass 4 Test12= 2.90D-14 1.00D-09 XBig12= 8.41D-08 1.77D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 2.90D-14 1.00D-09 XBig12= 6.86D-12 3.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.90D-14 1.00D-09 XBig12= 4.10D-15 3.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.75D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 876 with 183 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 295.01 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">332.505 -1.318 296.654 -3.254 -11.357 255.866</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">571.065 11.023 492.181 -24.870 -41.335 455.983</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">PT13983.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T11:27:30.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="114">-18.79211 -18.79071 -18.79026 -18.78896 -18.78791 -18.74925 -13.98258 -9.99912 -9.97306 -9.96570 -9.96345 -9.96316 -9.95245 -9.94951 -9.94928 -9.94705 -9.94058 -9.93886 -9.91045 -9.90797 -9.90143 -9.90079 -9.90012 -9.89446 -9.89384 -9.89042 -9.88981 -9.88928 -9.88853 -9.88062 -9.87767 -1.00536 -0.96836 -0.96582 -0.96492 -0.92405 -0.92083 -0.83860 -0.77711 -0.76284 -0.73470 -0.71371 -0.68598 -0.68285 -0.66303 -0.65906 -0.65401 -0.65006 -0.63675 -0.63589 -0.61476 -0.59791 -0.56682 -0.55423 -0.54544 -0.53349 -0.53050 -0.51800 -0.51076 -0.48841 -0.48345 -0.46433 -0.46160 -0.44806 -0.44108 -0.43928 -0.43774 -0.43527 -0.42700 -0.41998 -0.41589 -0.41055 -0.40925 -0.40759 -0.39385 -0.38993 -0.38697 -0.38321 -0.37804 -0.37409 -0.36822 -0.36669 -0.36078 -0.35366 -0.34707 -0.34510 -0.34156 -0.33830 -0.33191 -0.32955 -0.32201 -0.30791 -0.30558 -0.30463 -0.30238 -0.29750 -0.29532 -0.29288 -0.29245 -0.29093 -0.28861 -0.28567 -0.28092 -0.27707 -0.27545 -0.26314 -0.24617 -0.22741 -0.21712 -0.19119 -0.18829 -0.17783 -0.16202 -0.14840</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.02287 -0.01757 -0.01543 0.00462 0.03321 0.04301 0.04544 0.05187 0.06664 0.07284 0.08305 0.08580 0.09031 0.09135 0.09213 0.09625 0.10336 0.10435 0.10664 0.11286 0.11505 0.11853 0.12356 0.12892 0.13703 0.14050 0.14488 0.14921 0.15411 0.15693 0.15936 0.16090 0.16232 0.16575 0.16655 0.16982 0.17313 0.17420 0.17647 0.17799 0.18360 0.18539 0.18848 0.19228 0.19680 0.19942 0.20346 0.20472 0.20745 0.21080 0.21832 0.21985 0.22676 0.22799 0.23068 0.23244 0.24122 0.24265 0.24604 0.24682 0.25432 0.25645 0.25917 0.26059 0.26728 0.27762 0.28371 0.28605 0.29156 0.29381 0.29759 0.29805 0.30230 0.30476 0.30594 0.31401 0.31708 0.32229 0.32571 0.32764 0.33189 0.33455 0.34362 0.34728 0.34905 0.35979 0.36187 0.36526 0.37360 0.37752 0.38716 0.39212 0.39496 0.39562 0.40464 0.40877 0.41219 0.41763 0.41955 0.42053 0.42429 0.42644 0.42813 0.43552 0.44086 0.44602 0.44910 0.45683 0.45940 0.46241 0.46585 0.47161 0.47578 0.48092 0.49181 0.50385 0.51218 0.51724 0.52562 0.53025 0.54804 0.55720 0.57067 0.57627 0.58433 0.58696 0.59739 0.59994 0.60498 0.61124 0.62980 0.64023 0.64288 0.64645 0.65956 0.66459 0.69405 0.70357 0.71991 0.74167 0.75740 0.77129 0.77365 0.78140 0.79050 0.79190 0.79930 0.81690 0.82226 0.82662 0.83409 0.84977 0.85243 0.85945 0.86227 0.86980 0.88881 0.89390 0.89664 0.90118 0.91676 0.93922 0.94711 0.95992 0.96431 0.97272 0.98244 0.98775 0.99442 1.00038 1.01711 1.02311 1.02889 1.03793 1.03947 1.04566 1.04871 1.05172 1.05989 1.06738 1.07501 1.08404 1.09263 1.09391 1.10120 1.10683 1.11700 1.12048 1.13007 1.14202 1.15159 1.16083 1.17037 1.17584 1.18085 1.18956 1.19831 1.21211 1.21284 1.22033 1.23909 1.24960 1.25783 1.28725 1.29157 1.31051 1.32791 1.33890 1.37172 1.38391 1.40350 1.42691 1.45022 1.46622 1.47063 1.60015 1.66269 1.73718 1.76139 1.79764 1.83243 1.86314 1.89733 22.29779 22.39239 22.47714 22.49930 22.50930 22.51659 22.52255 22.55967 22.57221 22.57470 22.59457 22.59977 22.62901 22.64683 22.65478 22.68190 22.68918 22.71071 22.72742 22.73812 22.74841 22.77197 22.81369 22.82128 31.60182 41.53439 41.54540 41.57142 41.57839 41.59799 41.64215</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.296267 -0.274544 -0.270847 -0.277123 -0.279941 -0.265311 -0.146102 0.348400 -0.544686 -0.306838 -0.371034 -0.369780 -0.467683 -0.460102 -0.790733 0.369943 0.170123 0.221570 -0.518601 -0.536673 0.258926 0.179357 0.166271 0.200092 -0.557759 -0.552371 0.339031 -0.208574 -0.536004 -0.531576 -0.536000 0.236427 0.275384 0.292340 0.234278 0.209362 0.225563 0.212298 0.222215 0.220448 0.218803 0.216222 0.225089 0.246452 0.252332 0.264308 0.265003 0.252395 0.262323 0.233200 0.221026 0.224684 0.211699 0.249729 0.222195 0.224091 0.242460 0.245881 0.218309 0.220322</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.296267 -0.274544 -0.270847 -0.277123 -0.279941 -0.265311 -0.146102 0.348400 -0.032875 -0.014497 0.072606 0.068081 -0.025019 -0.025077 -0.066861 0.369943 0.170123 0.221570 -0.254293 -0.271670 0.258926 0.179357 0.166271 0.200092 -0.305364 -0.290048 0.339031 0.245652 0.150107 0.157171 0.148512</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">-8.81839785e-01 -1.01746652e+00 -5.51718213e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.32505294e+02 -1.31793807e+00 2.96653670e+02 -3.25414204e+00 -1.13572818e+01 2.55865672e+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">-6.2396 -5.9949 -0.0009 -0.0004 0.0006 3.2232 21.4741 25.8114 29.7303</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="174">21.4592 25.6205 29.4535 38.3769 50.3401 56.0724 66.9161 82.1100 95.3259 108.0905 112.8171 120.8865 123.6435 149.6672 157.1447 165.0087 184.3353 187.2689 193.0383 199.4993 219.4061 237.0302 243.5147 244.6478 257.2108 262.6687 267.3062 280.1056 295.3232 309.4903 333.7199 344.0875 353.7067 360.6122 366.2635 394.1447 424.4843 434.2051 440.4636 496.5275 498.0021 515.8249 529.7376 556.1251 557.2716 573.0436 588.6494 594.1409 622.5618 625.1709 643.0360 653.8451 673.1732 694.3277 706.4599 728.7109 748.5782 759.0221 762.8922 790.8710 813.7028 829.4332 833.7013 842.4636 848.7195 849.8086 869.1936 874.1233 882.3470 904.4608 908.6533 916.7547 928.2059 935.2651 971.4517 983.5276 991.1970 993.4672 1024.6703 1033.9440 1047.2498 1066.9430 1077.3557 1080.4824 1090.1190 1110.5223 1111.6786 1112.5418 1114.5889 1123.0426 1131.4390 1135.9259 1141.3617 1152.8687 1155.1723 1158.4116 1159.4252 1164.6211 1166.0548 1187.9629 1206.2811 1218.7712 1219.8004 1226.9533 1241.3040 1259.3958 1270.4130 1283.8383 1302.0906 1303.3975 1311.0766 1313.3957 1318.1267 1335.7497 1344.7669 1357.5128 1366.2161 1390.6913 1396.2632 1404.4221 1410.5494 1411.3491 1430.8987 1444.6609 1447.3044 1458.5760 1463.5276 1464.5936 1464.8979 1465.5722 1467.2953 1468.6879 1470.3702 1473.5116 1474.1975 1476.2875 1482.6579 1484.3230 1491.2734 1493.5328 1498.3087 1594.7963 1611.2853 1620.8719 1626.3678 2930.1637 2955.6466 2957.0414 2962.0485 2966.5100 2972.8816 3000.3792 3002.3557 3004.7728 3006.5122 3017.6162 3022.5217 3036.6385 3042.8740 3046.3550 3051.2679 3070.3189 3085.5511 3092.7057 3098.9908 3109.5101 3110.3984 3122.6495 3122.8911 3123.7667 3157.8215 3183.2308 3186.4612 3187.7550</array>
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                  <atom elementType="H"
                        id="a59"
                        x3="-5.550425"
                        y3="2.104261"
                        z3="2.479823"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-5.875792"
                        y3="0.330818"
                        z3="2.316525"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">398.2598999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H29NO6/c1-24(25-7-5-6-8-25)13-17(16-11-19-20(30-14-29-19)12-18(16)31-24)23-21(27-3)9-15(26-2)10-22(23)28-4/h9-12,17H,5-8,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,31,29,30,13,14,11,12,25,26,19,20,9,28,27,16,10,17,23,24,21,22,18,8,7,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)(27,28)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:60OOOOOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s8;s9;s7;s7;s11;s12s13;s8;s10;s1s16;s10;s16;s17;s4s18;s5s18;s2s19;s3s20s23;s21;s22;s6s25s26;s2s3;s4;s5;s6;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s20;s25;s26;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
