<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251697</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.54518"
                        y3="0.1438"
                        z3="-2.03495"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.61073"
                        y3="3.6444"
                        z3="-1.47668"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.73346"
                        y3="-2.36755"
                        z3="0.45584"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.51269"
                        y3="4.66607"
                        z3="0.51107"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.21988"
                        y3="0.64033"
                        z3="2.20743"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.25739"
                        y3="1.27811"
                        z3="0.0074"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.89274"
                        y3="2.42425"
                        z3="-0.58068"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.41587"
                        y3="2.46622"
                        z3="0.24042"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.68099"
                        y3="1.18812"
                        z3="-0.27569"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.48722"
                        y3="0.00408"
                        z3="-1.03971"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.60561"
                        y3="1.14805"
                        z3="0.76853"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.22474"
                        y3="3.70523"
                        z3="-0.15697"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.18476"
                        y3="-1.17174"
                        z3="-0.7752"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.33164"
                        y3="-0.01204"
                        z3="1.06461"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.47812"
                        y3="0.36174"
                        z3="1.05296"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.10936"
                        y3="-1.15554"
                        z3="0.28952"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.09292"
                        y3="-0.92662"
                        z3="0.59341"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.26332"
                        y3="-2.0336"
                        z3="0.37348"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.47755"
                        y3="-1.02352"
                        z3="0.4172"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.2594"
                        y3="-1.00589"
                        z3="-2.87108"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.82858"
                        y3="-3.24598"
                        z3="-0.03091"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.03544"
                        y3="-2.24039"
                        z3="0.01251"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.21249"
                        y3="-3.34896"
                        z3="-0.21162"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.68963"
                        y3="-2.49716"
                        z3="1.5380"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.65597"
                        y3="2.46475"
                        z3="-1.67046"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.49126"
                        y3="3.33476"
                        z3="-0.37348"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.18453"
                        y3="2.54781"
                        z3="1.3469"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.3080"
                        y3="0.97037"
                        z3="-0.96996"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.76767"
                        y3="2.0414"
                        z3="1.37618"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.05704"
                        y3="-2.08183"
                        z3="-1.34997"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.03969"
                        y3="-0.00744"
                        z3="1.88469"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.18493"
                        y3="-1.95085"
                        z3="0.52686"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.11555"
                        y3="-0.15839"
                        z3="0.60037"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.15593"
                        y3="4.42969"
                        z3="-1.75127"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.47568"
                        y3="-0.5937"
                        z3="-3.57461"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.16299"
                        y3="-1.33115"
                        z3="-3.39492"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.17672"
                        y3="-1.8086"
                        z3="-2.26736"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.19139"
                        y3="-4.11363"
                        z3="-0.19505"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.11283"
                        y3="-2.32425"
                        z3="-0.12293"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.65064"
                        y3="-4.29664"
                        z3="-0.52265"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.00346"
                        y3="-3.54416"
                        z3="1.43473"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.19828"
                        y3="-2.32737"
                        z3="2.50071"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.53186"
                        y3="-1.81697"
                        z3="1.38234"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <formula concise="C18H19NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.1962999999998</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/C18H19NO5/c1-23-14-9-8-13(16(11-14)24-2)10-15(18(21)22)19-17(20)12-6-4-3-5-7-12/h3-9,11,15,19,21H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,23,21,22,18,19,11,14,7,13,17,9,16,8,10,15,12,6,5,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,22.1/rA:43OOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s4s8;s10;s11;s5s6;s3s13s14;s15;s17;s17;s1;s18;s19;s21s22;s3;s7;s7;s8;s6;s11;s13;s14;s18;s19;s2;s20;s20;s20;s21;s22;s23;s24;s24;s24;/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-15525.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=000251697.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000251697</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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="43">0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 13 13 14 14 15 17 17 18 18 19 19 20 20 20 21 21 22 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">10 20 12 34 16 24 12 15 8 15 28 8 9 25 26 12 27 10 11 13 14 29 16 30 16 31 17 18 19 21 32 22 33 35 36 37 23 38 23 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.3775 1.45 1.3763 0.9946 1.3734 1.4499 1.2051 1.2154 1.4745 1.4077 1.0259 1.5455 1.4975 1.1159 1.1091 1.5321 1.1333 1.4224 1.3953 1.3925 1.4002 1.0925 1.4102 1.0839 1.3992 1.0835 1.4997 1.4007 1.3992 1.3975 1.0924 1.3985 1.0904 1.0978 1.0939 1.095 1.3995 1.0889 1.3987 1.0891 1.0894 1.0979 1.0941 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">10 12 16 8 8 15 8 8 8 9 9 25 6 6 6 7 7 12 7 7 10 1 1 9 9 9 14 2 2 4 10 10 16 11 11 16 5 5 6 3 3 13 15 15 18 17 17 21 17 17 22 1 1 1 35 35 36 18 18 23 19 19 23 21 21 22 3 3 3 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">20 34 24 15 28 28 9 25 26 25 26 26 7 12 27 12 27 27 10 11 11 9 13 13 14 29 29 4 8 8 16 30 30 16 31 31 6 17 17 13 14 14 18 19 19 21 32 32 22 33 33 35 36 37 36 37 37 23 38 38 23 39 39 22 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">118.0979 112.553 117.9679 119.7787 114.8612 120.3039 111.0959 109.7674 109.5958 109.9096 110.8275 105.4938 112.1735 108.0194 109.1959 109.3415 110.3536 107.6244 120.4009 121.6648 117.9266 113.379 124.4346 122.1826 121.7115 119.4101 118.878 119.9824 111.1629 128.8383 117.525 123.3128 119.1591 118.5282 119.6956 121.7744 121.5328 125.1078 113.3233 112.2865 125.588 122.1253 118.9633 120.2507 120.7711 119.439 120.1832 120.375 119.4381 120.1931 120.3677 101.7596 110.4311 109.987 110.9678 111.216 112.0262 120.0797 119.8806 120.0366 120.0854 119.8424 120.0716 120.1864 119.9073 119.9055 101.7451 110.2861 110.2442 111.0468 111.074 111.9954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">20 20 10 10 10 34 34 24 24 16 16 16 15 15 15 28 28 28 8 8 28 28 9 9 9 25 25 25 26 26 26 8 8 25 25 26 26 6 6 7 7 27 27 7 7 11 11 7 7 10 10 1 1 9 9 9 9 29 29 10 10 30 30 11 11 31 31 5 5 6 6 15 15 19 19 15 15 18 18 17 17 32 32 17 17 33 33 18 18 38 38 19 19 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">10 10 20 20 20 12 12 16 16 24 24 24 8 8 8 8 8 8 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">9 13 35 36 37 4 8 13 14 41 42 43 7 12 27 7 12 27 5 17 5 17 6 12 27 6 12 27 6 12 27 10 11 10 11 10 11 2 4 2 4 2 4 1 13 1 13 14 29 14 29 16 30 16 30 16 31 16 31 3 14 3 14 3 13 3 13 18 19 18 19 21 32 21 32 22 33 22 33 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-179.5576 -0.2589 -177.8661 -59.9875 64.1613 -2.676 178.668 -178.6676 1.1926 179.2591 61.3598 -62.8285 113.6376 -125.7872 -9.0185 -41.3033 79.2719 -163.9594 14.6181 -167.4596 168.1869 -13.8908 -57.1705 -176.9774 64.8278 64.5987 -55.2082 -173.403 -179.9812 60.2119 -57.9829 90.7471 -88.2201 -30.9391 150.0937 -147.1552 33.8776 -58.8388 122.6558 63.4915 -115.0139 -176.6221 4.8726 0.3273 -178.9892 179.3324 0.0158 179.2288 -0.5171 0.2371 -179.5088 -179.4045 1.2345 -0.1651 -179.526 -0.3267 -179.8448 179.4205 -0.0976 179.9374 0.0717 -0.6741 179.4601 -179.6793 0.168 -0.1717 179.6755 -84.0624 94.5493 98.1025 -83.2858 178.819 -0.5757 0.2148 -179.18 -178.7936 0.8215 -0.2073 179.4078 -0.0834 -179.4374 179.3101 -0.0438 0.0685 179.7638 -179.5458 0.1495 -0.0529 -179.7294 179.3 -0.3765 0.0605 179.737 -179.634 0.0424</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">221</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16653 NPrTT= 85639 LenC2= 14608 LenP2D= 45837.</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= 278 RedAO= T EigKep= 4.51D-04 NBF= 278</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</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 22 out of a maximum of 221</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="123">0.00090 0.00191 0.00395 0.00741 0.00850 0.01026 0.01107 0.01277 0.01535 0.01621 0.01781 0.01894 0.02015 0.02027 0.02043 0.02053 0.02078 0.02088 0.02092 0.02097 0.02102 0.02105 0.02109 0.02110 0.02118 0.02123 0.02131 0.02153 0.02226 0.03072 0.03856 0.04563 0.04689 0.05078 0.05462 0.05943 0.06521 0.09457 0.09924 0.09992 0.10572 0.10600 0.13065 0.15224 0.15489 0.15944 0.15992 0.15999 0.16000 0.16001 0.16004 0.16008 0.16012 0.16019 0.16023 0.16046 0.16076 0.16233 0.16614 0.17712 0.19928 0.21047 0.21832 0.21997 0.22008 0.22444 0.23240 0.23519 0.23713 0.24709 0.24814 0.24918 0.25082 0.25233 0.25842 0.27102 0.27606 0.28617 0.29244 0.30303 0.31312 0.32092 0.32465 0.32698 0.33916 0.33928 0.34258 0.34350 0.34375 0.34420 0.34517 0.34536 0.34669 0.34894 0.34925 0.35002 0.35232 0.35516 0.35653 0.36040 0.38209 0.38868 0.39386 0.41069 0.41665 0.41867 0.42458 0.43465 0.44214 0.44902 0.45412 0.45807 0.45925 0.46087 0.46291 0.46841 0.47958 0.48695 0.49957 0.50384 0.55175 0.86074 1.00467</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.14828043D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00067062 0.00000026</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="211">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="211">2.67732 2.77471 2.63736 1.88138 2.65046 2.76975 2.36225 2.41032 2.75944 2.60831 1.94000 2.95274 2.87230 2.08931 2.08617 2.90217 2.09138 2.69717 2.66488 2.65822 2.67286 2.07230 2.67822 2.06428 2.67171 2.06526 2.84779 2.67958 2.68247 2.66481 2.06917 2.66899 2.07212 2.07905 2.08945 2.09061 2.67458 2.07033 2.67288 2.07100 2.07079 2.07816 2.09219 2.09237 2.05584 1.89813 2.04984 2.09644 2.04386 2.14084 1.97870 1.89546 1.86946 1.92685 1.90782 1.88241 1.92986 1.98569 1.91543 1.89926 1.90469 1.82505 2.12813 2.11265 2.04238 2.01589 2.14175 2.12554 2.14210 2.06518 2.07588 2.14055 1.97846 2.16244 2.08384 2.14092 2.05837 2.06989 2.09095 2.12233 2.11322 2.12853 2.04138 1.99967 2.18093 2.10259 2.05003 2.15222 2.08061 2.10282 2.05821 2.12211 2.09955 2.10300 2.07974 1.83738 1.93291 1.94008 1.91560 1.91752 1.91885 2.09611 2.09255 2.09452 2.09733 2.09247 2.09330 2.08978 2.09754 2.09579 1.83424 1.94187 1.94200 1.91548 1.91512 1.91369 3.03449 -0.11225 -3.05734 -0.98802 1.15049 -0.07832 3.12432 -3.12691 0.01462 3.13286 1.06087 -1.07869 2.98903 -1.15075 0.88694 -0.08577 2.05763 -2.18787 -0.02580 3.12736 3.04517 -0.08485 -1.13050 2.95974 0.97799 1.01800 -1.17494 3.12650 3.04674 0.85379 -1.12795 1.51327 -1.63637 -0.61785 2.51569 -2.68580 0.44775 -0.42939 2.77414 1.73070 -1.34896 -2.51906 0.68447 -0.02077 3.12592 3.12856 -0.00794 -3.13180 0.00214 0.00213 3.13607 -3.12799 0.00226 0.00813 3.13839 0.00333 3.13856 -3.13057 0.00467 3.13920 -0.00234 0.00841 -3.13313 3.13842 -0.00324 0.00330 -3.13835 -0.31992 2.79394 2.80999 -0.35934 3.13458 0.00260 0.01954 -3.11244 -3.12676 -0.03084 -0.01336 3.08255 -0.01004 3.13627 3.12159 -0.01530 -0.00229 3.12502 -3.09881 0.02850 -0.00581 -3.13509 3.13107 0.00179 0.01194 3.14124 -3.11537 0.01393</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">0.000072 0.000010 0.002733 0.000671</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.392240e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 13 13 14 14 15 17 17 18 18 19 19 20 20 20 21 21 22 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">10 20 12 34 16 24 12 15 8 15 28 8 9 25 26 12 27 10 11 13 14 29 16 30 16 31 17 18 19 21 32 22 33 35 36 37 23 38 23 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4168 1.4683 1.3956 0.9956 1.4026 1.4657 1.25 1.2755 1.4602 1.3803 1.0266 1.5625 1.52 1.1056 1.104 1.5358 1.1067 1.4273 1.4102 1.4067 1.4144 1.0966 1.4173 1.0924 1.4138 1.0929 1.507 1.418 1.4195 1.4102 1.095 1.4124 1.0965 1.1002 1.1057 1.1063 1.4153 1.0956 1.4144 1.0959 1.0958 1.0997 1.1071 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">10 12 16 8 8 15 8 8 8 9 9 25 6 6 6 7 7 12 7 7 10 1 1 9 9 9 14 2 2 4 10 10 16 11 11 16 5 5 6 3 3 13 15 15 18 17 17 21 17 17 22 1 1 1 35 35 36 18 18 23 19 19 23 21 21 22 3 3 3 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">20 34 24 15 28 28 9 25 26 25 26 26 7 12 27 12 27 27 10 11 11 9 13 13 14 29 29 4 8 8 16 30 30 16 31 31 6 17 17 13 14 14 18 19 19 21 32 32 22 33 33 35 36 37 36 37 37 23 38 38 23 39 39 22 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">117.791 108.7548 117.447 120.1172 117.1045 122.6614 113.3711 108.6017 107.1121 110.4003 109.3103 107.8541 110.5729 113.7716 109.7463 108.8194 109.1308 104.5675 121.9327 121.046 117.0198 115.5019 122.7131 121.7844 122.7335 118.3259 118.9391 122.6445 113.3574 123.8987 119.3951 122.6658 117.936 118.5959 119.8027 121.6004 121.0783 121.9555 116.9627 114.5725 124.958 120.4694 117.4579 123.3134 119.21 120.4827 117.9269 121.588 120.2954 120.4932 119.1605 105.2739 110.7475 111.1585 109.7558 109.8656 109.9423 120.098 119.894 120.0074 120.1681 119.8897 119.9372 119.7358 120.1804 120.0801 105.0943 111.2608 111.2685 109.7489 109.7282 109.6463</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">20 20 10 10 10 34 34 24 24 16 16 16 15 15 15 28 28 28 8 8 28 28 9 9 9 25 25 25 26 26 26 8 8 25 25 26 26 6 6 7 7 27 27 7 7 11 11 7 7 10 10 1 1 9 9 9 9 29 29 10 10 30 30 11 11 31 31 5 5 6 6 15 15 19 19 15 15 18 18 17 17 32 32 17 17 33 33 18 18 38 38 19 19 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">10 10 20 20 20 12 12 16 16 24 24 24 8 8 8 8 8 8 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">9 13 35 36 37 4 8 13 14 41 42 43 7 12 27 7 12 27 5 17 5 17 6 12 27 6 12 27 6 12 27 10 11 10 11 10 11 2 4 2 4 2 4 1 13 1 13 14 29 14 29 16 30 16 30 16 31 16 31 3 14 3 14 3 13 3 13 18 19 18 19 21 32 21 32 22 33 22 33 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">173.8634 -6.4316 -175.1728 -56.6093 65.9185 -4.4873 179.0104 -179.1589 0.8378 179.4997 60.7832 -61.8044 171.2591 -65.9332 50.8181 -4.9145 117.8933 -125.3554 -1.4785 179.1846 174.4752 -4.8617 -64.7731 169.5804 56.0348 58.3273 -67.3192 179.1352 174.5651 48.9186 -64.627 86.7043 -93.7568 -35.4003 144.1386 -153.8849 25.654 -24.602 158.9464 99.162 -77.2897 -144.3314 39.217 -1.1901 179.1019 179.2534 -0.4546 -179.439 0.1226 0.1218 179.6833 -179.2208 0.1296 0.466 179.8164 0.1908 179.8264 -179.3682 0.2674 179.8627 -0.1341 0.4817 -179.5152 179.8181 -0.1854 0.1893 -179.8142 -18.3298 160.0808 161.0008 -20.5885 179.5979 0.1488 1.1196 -178.3296 -179.1499 -1.7671 -0.7657 176.6171 -0.575 179.6949 178.8536 -0.8764 -0.1314 179.0506 -177.5489 1.6331 -0.3328 -179.6274 179.397 0.1024 0.6843 179.9796 -178.4973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.545177"
                                 y3="0.1438"
                                 z3="-2.034954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.610731"
                                 y3="3.644403"
                                 z3="-1.476681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.733463"
                                 y3="-2.367552"
                                 z3="0.455843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.512685"
                                 y3="4.666066"
                                 z3="0.511065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.219876"
                                 y3="0.640331"
                                 z3="2.207433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.257387"
                                 y3="1.278109"
                                 z3="0.007397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.892742"
                                 y3="2.424252"
                                 z3="-0.580677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.415872"
                                 y3="2.466222"
                                 z3="0.240419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.680989"
                                 y3="1.188123"
                                 z3="-0.275688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.487218"
                                 y3="0.004077"
                                 z3="-1.039712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.605609"
                                 y3="1.148049"
                                 z3="0.768526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.22474"
                                 y3="3.70523"
                                 z3="-0.156966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.184757"
                                 y3="-1.171741"
                                 z3="-0.7752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.331638"
                                 y3="-0.012042"
                                 z3="1.064613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.478123"
                                 y3="0.361736"
                                 z3="1.052963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.109357"
                                 y3="-1.155542"
                                 z3="0.289521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.092919"
                                 y3="-0.92662"
                                 z3="0.593412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.263323"
                                 y3="-2.033601"
                                 z3="0.373478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.477549"
                                 y3="-1.023517"
                                 z3="0.417198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.2594"
                                 y3="-1.005886"
                                 z3="-2.871081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.828581"
                                 y3="-3.245975"
                                 z3="-0.030907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.035439"
                                 y3="-2.240395"
                                 z3="0.012511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.21249"
                                 y3="-3.348955"
                                 z3="-0.211621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.68963"
                                 y3="-2.497164"
                                 z3="1.537998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.655972"
                                 y3="2.464748"
                                 z3="-1.670464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.49126"
                                 y3="3.334761"
                                 z3="-0.373479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.184526"
                                 y3="2.54781"
                                 z3="1.346899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.307996"
                                 y3="0.970374"
                                 z3="-0.969957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.767671"
                                 y3="2.041395"
                                 z3="1.376178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.05704"
                                 y3="-2.081831"
                                 z3="-1.349972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.039694"
                                 y3="-0.007444"
                                 z3="1.88469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.184929"
                                 y3="-1.950852"
                                 z3="0.526861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.115554"
                                 y3="-0.158386"
                                 z3="0.600365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.155926"
                                 y3="4.429693"
                                 z3="-1.751271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.475682"
                                 y3="-0.593702"
                                 z3="-3.574612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.162988"
                                 y3="-1.331145"
                                 z3="-3.394918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.176715"
                                 y3="-1.808602"
                                 z3="-2.267357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.191394"
                                 y3="-4.113626"
                                 z3="-0.195052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.11283"
                                 y3="-2.324255"
                                 z3="-0.122931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.650635"
                                 y3="-4.296642"
                                 z3="-0.522654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.003457"
                                 y3="-3.544158"
                                 z3="1.434729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.198282"
                                 y3="-2.327372"
                                 z3="2.50071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.531856"
                                 y3="-1.816972"
                                 z3="1.382344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H19NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.1962999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19NO5/c1-23-14-9-8-13(16(11-14)24-2)10-15(18(21)22)19-17(20)12-6-4-3-5-7-12/h3-9,11,15,19,21H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,23,21,22,18,19,11,14,7,13,17,9,16,8,10,15,12,6,5,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,22.1/rA:43OOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s4s8;s10;s11;s5s6;s3s13s14;s15;s17;s17;s1;s18;s19;s21s22;s3;s7;s7;s8;s6;s11;s13;s14;s18;s19;s2;s20;s20;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 4.148955 0.000000 4.761946 8.272766 0.000000 5.582822 2.237083 8.774788 0.000000 4.621667 4.769687 6.054007 4.378349 0.000000 2.950778 2.815437 6.196816 3.434692 2.290923 0.000000 2.726937 2.925572 5.666168 3.464637 3.926714 2.506497 0.000000 3.390366 2.400881 6.374069 2.472966 2.801686 1.474469 1.545455 0.000000 2.340021 4.279149 4.170205 4.786922 3.857588 2.953352 1.497453 2.509329 0.000000 1.377487 4.800021 3.592621 5.756602 4.275176 3.201945 2.534041 3.364914 1.422408 0.000000 3.621242 5.389829 3.705304 5.422460 4.118564 3.939413 2.526451 3.338536 1.395318 2.414373 0.000000 4.398094 1.376349 7.863714 1.205149 3.870919 2.432899 2.510810 1.532098 3.846191 4.672525 4.697583 0.000000 2.450684 6.171957 2.311692 7.028908 4.875575 4.296810 3.826004 4.585796 2.464194 1.392507 2.818090 5.982619 0.000000 4.170847 6.652426 2.465865 6.757113 4.737922 4.882760 3.819780 4.567813 2.441607 2.798272 1.400213 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5.103802 9.132827 7.278148 9.652298 4.984563 2.491727 7.550535 6.034240 7.146891 5.406449 4.310999 0.000000 6.293601 8.254185 7.694397 9.271976 6.142936 6.089864 8.112710 7.535403 7.653094 6.720198 8.393592 8.369507 6.624242 8.344420 5.376138 7.498242 3.876742 3.409350 3.409784 5.624283 2.159999 2.159312 1.089414 8.777496 8.098193 9.203241 7.896560 5.781825 9.217968 6.177977 9.128729 4.314549 4.313060 8.938265 5.753828 6.341533 4.615458 2.487707 2.487590 0.000000 6.746554 10.193096 1.988845 10.522407 7.539025 8.030548 7.522085 8.180475 6.029826 5.574654 5.311338 9.689043 4.296186 3.925278 7.577112 3.256471 7.610379 6.533037 8.905979 6.891219 6.993836 9.242518 8.381549 1.097884 8.040510 7.932507 8.002184 8.123912 6.016691 4.309795 3.693190 5.502926 9.762990 11.179877 7.988720 6.555312 6.599377 6.430914 10.307945 8.904543 0.000000 6.326462 9.231813 2.097416 9.245648 6.184635 6.998602 6.557398 7.026939 5.138468 5.031909 4.197097 8.536082 4.015140 2.859056 6.445840 2.729157 6.721540 5.868607 8.059742 6.790969 6.601212 8.601910 7.957381 1.094105 7.273999 6.902802 6.656402 7.296558 4.732583 4.412818 2.405555 4.821865 8.799755 10.203589 7.858822 6.705513 6.491855 6.285415 9.673692 8.638533 1.806984 0.000000 6.355275 9.434892 2.096607 9.613244 7.232219 7.587083 6.585045 7.417898 5.158376 5.053877 4.210825 8.860913 4.034153 2.863509 7.348134 2.738659 7.717016 6.873078 9.095628 6.822630 7.629899 9.674134 9.019495 1.093725 7.171263 6.778620 7.192329 7.751528 4.746341 4.428323 2.398602 5.781990 9.820128 10.389531 7.884054 6.491939 6.775557 7.277698 10.762552 9.700305 1.806965 1.813745 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2553849 0.2087576 0.1429525</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="191">-0.04870 -0.04234 -0.03942 -0.03197 -0.01831 -0.01362 0.03410 0.04163 0.04808 0.07456 0.08982 0.09270 0.09478 0.09622 0.10179 0.10740 0.11596 0.12031 0.12761 0.13520 0.13835 0.14088 0.14106 0.14617 0.15376 0.15591 0.16214 0.16331 0.16921 0.17203 0.17411 0.18914 0.19601 0.19919 0.20398 0.20914 0.21457 0.22124 0.22526 0.22630 0.23624 0.24569 0.25144 0.25594 0.26034 0.26764 0.27595 0.27988 0.28289 0.29587 0.29730 0.30333 0.30409 0.31322 0.31598 0.31734 0.32906 0.33301 0.33957 0.34299 0.35511 0.35813 0.36204 0.36724 0.37128 0.37545 0.37920 0.38418 0.39301 0.39598 0.40143 0.40993 0.41580 0.42388 0.42441 0.42833 0.43399 0.44337 0.44446 0.44876 0.45736 0.46872 0.47413 0.48013 0.49116 0.49867 0.51616 0.52993 0.53327 0.53856 0.55106 0.55572 0.57038 0.57785 0.59713 0.60911 0.61227 0.61746 0.62821 0.63333 0.63939 0.64296 0.65184 0.66013 0.67391 0.69201 0.69959 0.71443 0.71733 0.72467 0.74658 0.75354 0.76082 0.77095 0.77578 0.79073 0.80797 0.81873 0.83427 0.84014 0.85818 0.86766 0.88102 0.88529 0.90762 0.91781 0.92404 0.93315 0.94137 0.96094 0.96464 0.97401 0.99321 1.00373 1.00632 1.04533 1.05475 1.06377 1.06433 1.07460 1.09370 1.09953 1.10896 1.12323 1.13070 1.14256 1.15135 1.17129 1.18149 1.19514 1.21039 1.23105 1.23675 1.27316 1.29061 1.30892 1.35317 1.37270 1.47068 1.48385 1.52360 1.57204 1.59742 1.69705 1.74042 1.78101 1.86610 22.29457 22.31896 22.44802 22.51722 22.51872 22.52397 22.54887 22.56154 22.58892 22.59511 22.61953 22.66409 22.67424 22.68317 22.71189 22.72947 22.79887 22.80924 31.50580 41.45454 41.54077 41.55642 41.56270 41.59683</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="278">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="278">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                     <matrix cols="278"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="278">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</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.1702 -3.9040 -8.2661 0.4864 18.5443 -7.2764</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.1644 -59.4140 -34.6386 2.1742 -28.9352 34.6712 26.7495 -6.7271 -50.5826 6.9820</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4390.8998 -4301.1411 -1226.0403 32.8433 126.2519 213.9052 -168.4575 -58.5269 74.7567 -1370.1252 -995.5892 -871.6622 -76.4647 152.3649 -24.4501</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"
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                                 z3="-1.901593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.320852"
                                 y3="3.23839"
                                 z3="-0.217007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
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                                 y3="-1.991003"
                                 z3="-0.158491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.878392"
                                 y3="4.332243"
                                 z3="1.237428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-2.366097"
                                 y3="0.922327"
                                 z3="2.140491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-1.102703"
                                 y3="0.825617"
                                 z3="0.20554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.859128"
                                 y3="2.230953"
                                 z3="-0.38905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-0.34928"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.89962"
                                 y3="1.126178"
                                 z3="-0.304693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.79519"
                                 y3="-0.069745"
                                 z3="-1.076694">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="3.022117"
                                 y3="1.247292"
                                 z3="0.540279">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.194006"
                                 y3="3.301841"
                                 z3="0.603957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.769577"
                                 y3="-1.082092"
                                 z3="-1.010078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.017444"
                                 y3="0.247102"
                                 z3="0.637834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.101469"
                                 y3="0.350707"
                                 z3="1.0314">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
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                                 x3="3.882633"
                                 y3="-0.920613"
                                 z3="-0.147735">
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                                 z3="-0.170581">
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                           <atom elementType="C"
                                 id="a24"
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                                 y3="-1.898171"
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                              <property dictRef="g:atomicType">
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                                 id="a39"
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                                 id="a40"
                                 x3="-4.885645"
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                                 id="a41"
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                                 id="a42"
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                                 y3="-1.824567"
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                                 id="a43"
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                                 y3="-1.031998"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                        </bondArray>
                        <formula concise="C18H19NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.1962999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19NO5/c1-23-14-9-8-13(16(11-14)24-2)10-15(18(21)22)19-17(20)12-6-4-3-5-7-12/h3-9,11,15,19,21H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,23,21,22,18,19,11,14,7,13,17,9,16,8,10,15,12,6,5,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,22.1/rA:43OOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s4s8;s10;s11;s5s6;s3s13s14;s15;s17;s17;s1;s18;s19;s21s22;s3;s7;s7;s8;s6;s11;s13;s14;s18;s19;s2;s20;s20;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.096520 3.251729 3.921974 2.169416 3.437162 8.729377 4.168284 5.579105 4.779100 2.100462 6.778184 5.248826 7.880300 4.336569 0.000000 5.770758 0.995582 9.745819 2.393833 3.930909 3.709479 4.135139 3.307301 5.580991 6.289305 6.537418 1.957665 7.670745 7.886825 3.986975 8.373943 5.018323 5.993656 5.430258 6.913708 7.135292 6.667130 7.433506 10.663450 3.958805 4.247046 3.993629 4.290342 6.385593 8.357355 8.658849 6.037589 5.033347 0.000000 2.053649 5.759773 6.145532 7.193541 6.252343 4.180344 4.681599 5.084675 4.453166 3.346414 5.716273 6.040659 3.940193 6.116197 4.999001 5.352079 4.702324 5.923493 3.650661 1.100188 6.263137 4.182217 5.516639 7.582543 4.068686 5.690193 5.888985 3.161585 6.607577 3.662299 7.201971 6.785339 2.775291 6.643486 0.000000 2.128085 6.768365 4.769327 7.739785 7.160525 4.979437 4.766066 5.571169 4.055783 2.750796 5.045456 6.726357 2.826163 5.120286 5.984290 4.162034 5.916929 7.098872 5.097239 1.105691 7.522573 5.676983 6.892500 6.202861 4.314255 5.652544 6.214929 3.992758 6.045261 2.373815 6.147452 7.847111 4.323093 7.677713 1.804253 0.000000 2.133659 6.495015 4.815656 7.584146 6.127052 4.251652 4.882166 5.201469 4.166219 2.823452 5.166699 6.473798 2.874824 5.226376 4.925670 4.235939 4.572171 5.581664 3.787269 1.106302 5.892605 4.237543 5.302594 6.259941 4.655485 5.923066 5.713973 3.315129 6.179886 2.349202 6.258572 6.364763 3.317644 7.464280 1.805969 1.811319 0.000000 7.406852 7.357058 9.942578 8.652370 4.921275 5.849939 8.294160 7.113746 8.383142 7.982474 9.201650 7.683213 8.462898 9.637761 4.674739 9.284136 3.446000 2.174580 3.921815 7.472903 1.095572 3.440916 2.180452 10.953491 8.450318 9.208109 7.161064 6.030167 9.705007 8.431400 10.414533 2.529833 5.017435 7.966956 7.319874 8.531099 6.851867 0.000000 5.035447 6.457293 8.724939 8.357280 5.838176 5.017820 6.970882 6.443411 7.041700 6.183782 8.258368 7.119019 6.749183 8.719034 4.748939 8.029198 3.447776 3.919837 2.176813 4.499962 3.440815 1.095924 2.179179 10.085721 6.592357 8.038904 7.071133 4.482795 9.021943 6.434609 9.745190 5.014157 2.492949 7.205507 3.875939 5.441247 4.154750 4.347092 0.000000 6.930447 7.758791 9.902067 9.470926 6.174041 6.230331 8.534575 7.671899 8.553967 7.816829 9.586948 8.321590 8.240035 9.959368 5.440527 9.325326 3.935065 3.441530 3.442835 6.548778 2.182509 2.180623 1.095813 11.120626 8.402092 9.571895 8.023599 6.012256 10.280126 7.948730 10.875440 4.360995 4.339549 8.436002 6.160859 7.526260 5.934467 2.514129 2.510618 0.000000 6.898037 10.746130 2.048682 10.315113 9.767579 8.455230 7.648296 8.403349 6.139653 5.706813 5.368589 9.849380 4.420739 3.963620 9.194679 3.327564 9.560522 10.196625 9.617658 7.016449 10.819432 10.282676 10.859616 1.099717 8.181571 7.979310 8.103667 8.074006 6.059294 4.454355 3.694173 10.374086 9.390445 11.645541 8.113331 6.662665 6.698510 11.442940 10.539978 11.511028 0.000000 6.432174 9.652126 2.133271 8.989555 8.479918 7.423354 6.642437 7.225863 5.209325 5.111616 4.229572 8.631500 4.082042 2.876279 8.085097 2.771003 8.634140 9.218085 8.929818 6.885660 10.001201 9.742916 10.247274 1.107139 7.365238 6.892114 6.752570 7.237480 4.760005 4.486455 2.398234 9.241567 8.776046 10.512548 7.970675 6.767668 6.591959 10.593950 10.169158 11.004297 1.804978 0.000000 6.454679 9.905713 2.133439 9.229127 9.320900 7.919269 6.650350 7.582794 5.220700 5.127559 4.235721 8.911527 4.095218 2.879732 8.820656 2.778401 9.439336 10.229173 9.562718 6.873913 11.041514 10.433691 11.137311 1.107233 7.225095 6.775977 7.285694 7.612167 4.759747 4.503301 2.389410 10.353637 9.207640 10.736836 7.952233 6.501065 6.815201 11.750454 10.729895 11.910298 1.804825 1.809979 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2802127 0.1501881 0.1156565</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= 266 266 266 266 267 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16653 NPrTT= 85639 LenC2= 14107 LenP2D= 43685.</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= 278 RedAO= T EigKep= 4.82D-04 NBF= 278</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</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= 268 268 268 268 268 MxSgAt= 43 MxSgA2= 43.</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">-1126.30948668694</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.24417049229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.065316194654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.55686395158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.312693459297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.58579505794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028931106359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.73945707930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153662021353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.74488005534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005422976042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.74577160095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000891545617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.74602757985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000255978899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.74603479111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007211253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.74586743185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000167359261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.74586745727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.74586807100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000613735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.74586830231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.74586836413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.74586836712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.74586836730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.74586836732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.74586836739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</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">-1126.74586837</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.122547339901e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.817680769867e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.475787771242e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=763114875.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      253824 IEndB=      253824 NGot=   939524096 MDV=   187267902</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   187267902 LenY=   187190177</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38781 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.91144224e-01 -1.18107089e+00 -1.64937420e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008664328 0.004232638 -0.008895698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004419194 -0.011621605 -0.029620687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004345544 -0.013787830 -0.001521556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012341065 0.052197721 0.047988747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015429528 0.009996412 0.071234105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008253049 -0.003633256 0.004366320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003423030 0.007081687 -0.014914695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008603958 0.010316006 0.011133832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005045826 0.000378868 0.000819652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001055920 0.009686418 0.007254067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000093599 0.005648429 0.002393848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014821361 -0.036733281 -0.020625215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000168918 0.005708450 0.000812053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004482990 -0.001685312 0.004994026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013578049 0.002552533 -0.067173431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005333998 -0.001999050 -0.007262970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005460795 0.008955938 0.002961910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008704206 -0.001732844 0.001762562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006133669 0.005594392 0.000107889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006456483 0.008717564 -0.004175984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005836595 -0.008257781 -0.001376882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010492356 -0.000439507 -0.001007747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004681131 -0.010284886 -0.003577032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001869171 -0.011094288 -0.007043942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001304329 -0.000686117 0.007684559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001658441 -0.001511810 0.003550092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006398768 -0.004029940 -0.017048543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001411284 -0.001722496 0.002266336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076810 0.002681426 0.000712665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055232 -0.005064355 -0.002000138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004509300 -0.000856969 0.004849773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001766130 0.000556683 0.000806282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001566724 0.002855315 0.000578130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001619280 0.000003846 0.004444071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001752063 -0.006723166 -0.004839881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004747856 -0.004876322 -0.004823382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002431455 -0.007289319 0.000416496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002697768 -0.003898326 -0.000736318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004415205 -0.000543143 -0.000558076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001851717 -0.003837931 -0.001277890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005444411 -0.000572775 0.006105270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000057942 0.001444396 0.008603163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007531385 0.004273588 0.002634219</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071234105</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012985885</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77322990011</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77327438400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044483893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77327404928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000334722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77327455338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000504101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77327460030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77327460774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77327460783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77327460793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77327460795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1126.77327461</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.121393412729e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.646719320751e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.390965209614e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=763114875.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      253824 IEndB=      253824 NGot=   939524096 MDV=   187267902</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   187267902 LenY=   187190177</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38781 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="278">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="278">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="278">-18.814672 -18.806176 -18.800660 -18.760584 -18.721633 -14.014792 -10.031342 -9.991010 -9.978258 -9.975555 -9.966847 -9.957558 -9.956614 -9.920486 -9.919734 -9.917002 -9.916809 -9.916234 -9.914293 -9.913907 -9.913419 -9.911154 -9.910534 -9.906583 -1.012571 -0.984879 -0.976224 -0.935677 -0.931445 -0.841181 -0.789188 -0.781534 -0.729952 -0.699954 -0.695458 -0.681618 -0.679298 -0.650147 -0.647258 -0.603473 -0.579813 -0.559818 -0.553028 -0.544458 -0.532314 -0.527697 -0.498266 -0.488036 -0.461620 -0.457828 -0.447122 -0.438154 -0.432903 -0.426915 -0.419199 -0.417013 -0.409516 -0.406836 -0.402268 -0.394990 -0.388688 -0.385413 -0.378752 -0.376662 -0.361616 -0.359299 -0.347751 -0.343613 -0.343001 -0.336856 -0.325349 -0.322709 -0.315167 -0.313412 -0.309168 -0.302745 -0.298868 -0.289403 -0.269277 -0.267826 -0.237947 -0.232783 -0.227219 -0.217509 -0.205949 -0.196052 -0.194951 -0.067583 -0.050628 -0.043040 -0.040077 -0.029768 0.015839 0.021437 0.036246 0.042027 0.059241 0.083930 0.087668 0.090648 0.098530 0.103680 0.110880 0.114757 0.123529 0.124226 0.129575 0.135730 0.138907 0.140688 0.144992 0.149174 0.154563 0.157638 0.162181 0.162639 0.165852 0.178443 0.184171 0.189732 0.192644 0.195159 0.198076 0.207800 0.219409 0.224013 0.228504 0.236307 0.242996 0.253187 0.259008 0.263926 0.269361 0.269813 0.280508 0.283612 0.287458 0.292948 0.295016 0.299492 0.307035 0.312796 0.315933 0.318058 0.329176 0.332421 0.340995 0.344595 0.348890 0.354415 0.359646 0.367632 0.371749 0.376800 0.380851 0.385027 0.386446 0.393704 0.399833 0.401638 0.407443 0.412563 0.416027 0.420411 0.426167 0.428180 0.437207 0.443698 0.450069 0.452421 0.461637 0.471528 0.476574 0.490920 0.495240 0.514565 0.515747 0.527802 0.534917 0.546242 0.558436 0.578374 0.589167 0.595443 0.601633 0.612047 0.617108 0.621909 0.627676 0.630351 0.656442 0.673077 0.682084 0.696843 0.705168 0.716873 0.726282 0.729365 0.754941 0.770040 0.780539 0.787833 0.793788 0.796859 0.820331 0.837157 0.845127 0.855744 0.868376 0.892240 0.900921 0.913793 0.918133 0.930412 0.938312 0.944237 0.953685 0.981622 0.985546 0.995672 1.017914 1.028511 1.034855 1.039173 1.046138 1.051034 1.064232 1.068904 1.082324 1.096004 1.107384 1.121528 1.130215 1.131096 1.140614 1.163644 1.176911 1.212743 1.227300 1.245794 1.262066 1.296506 1.308423 1.352785 1.377050 1.450668 1.466366 1.496291 1.570919 1.625872 1.717127 1.741459 1.756849 1.817840 22.278227 22.304160 22.440910 22.498540 22.505940 22.506632 22.533620 22.554465 22.578138 22.598760 22.610207 22.656974 22.664821 22.681398 22.690860 22.709249 22.774906 22.785610 31.550768 41.464307 41.532346 41.551278 41.565426 41.584433</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="278">29.116835 29.116031 29.116494 29.116937 29.117625 22.043926 15.956762 15.956532 15.955861 15.956596 15.958253 15.958328 15.957716 15.954380 15.953649 15.955913 15.954725 15.954415 15.955772 15.956260 15.952760 15.954347 15.955812 15.954456 2.506843 2.532271 2.541934 2.429998 2.838426 2.094824 1.587057 1.507789 1.600645 1.669301 1.658098 1.642137 1.632752 1.649223 1.666623 1.686105 1.711010 1.528051 1.533396 1.679993 1.564313 1.578219 1.474176 1.269485 1.398918 1.470184 1.494346 1.337315 1.458563 1.293009 1.169649 1.424044 1.454261 1.717373 1.814116 1.496411 1.414047 1.423451 1.250466 1.335511 1.268557 1.300539 1.302251 2.014395 1.907808 1.351703 1.539178 1.868234 1.583537 1.473185 1.629783 1.483505 1.925975 2.095075 2.246174 1.738165 2.130743 1.156710 1.496877 1.619798 2.107610 1.733394 2.358795 1.650933 2.012946 1.400524 1.702428 1.818588 1.920315 1.948443 1.904810 1.562818 1.212508 1.214818 1.511018 1.685251 1.434274 1.663268 1.374347 1.565242 1.321860 1.418283 1.442938 1.238226 1.451593 1.290840 1.468218 1.465002 1.287597 1.781868 1.245655 1.394001 1.477376 2.104760 1.533185 1.929435 1.788639 1.744417 1.438696 1.747206 1.240055 1.168087 1.250630 1.608136 1.480684 1.458472 1.725120 1.814319 1.522703 1.554534 1.568957 1.701486 2.038756 1.972336 1.649876 1.791185 1.538041 1.721132 1.538008 1.610607 1.466657 1.513422 1.405052 1.895258 1.833592 1.558180 1.656474 1.685099 1.617683 1.623229 1.684094 1.814997 2.194750 1.914158 2.025222 1.943534 1.764594 1.983762 1.945088 2.432574 2.001747 1.710813 1.827138 1.818223 2.009149 1.814072 2.336599 2.575975 1.975001 2.049018 2.334476 2.031443 2.141129 2.334483 1.847613 2.342449 2.390271 2.141179 2.348235 2.083615 2.923251 2.317073 2.742145 2.556280 2.375569 2.877846 2.039927 2.134395 1.956844 2.480830 2.569308 2.701322 2.526499 2.469740 2.623210 2.532642 2.645997 2.551197 2.537803 2.499103 2.957565 2.851664 2.892046 2.848202 2.842209 2.845476 2.894731 2.795994 2.803771 2.809333 2.962577 2.796538 2.721531 2.914125 2.875338 2.938136 2.703695 2.839495 2.861804 2.515314 2.743285 2.799152 2.900599 2.914837 2.703446 2.765417 2.957747 2.703303 2.908336 2.898581 2.700787 2.855945 2.657487 2.921132 2.804639 2.814608 2.794581 2.928992 2.768024 2.800612 3.007162 3.003149 3.402186 3.018010 3.783342 4.764769 5.148290 5.285581 5.295769 5.454236 57.409201 57.409119 57.404540 57.392014 57.390914 57.408206 57.408439 57.405701 57.407029 57.401318 57.399903 57.395250 57.390435 57.395887 57.392410 57.397997 57.381617 57.385028 80.072373 105.853466 105.841870 105.841370 105.840198 105.843561</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.121393412729D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11732.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  8 19:56:48 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.297122 -0.426805 -0.264943 -0.186230 -0.204626 -0.396911 -0.640914 -0.136363 0.397295 0.228825 -0.371608 0.157810 -0.549564 -0.405044 0.100659 0.347226 0.278053 -0.376364 -0.392489 -0.548765 -0.256525 -0.220836 -0.237842 -0.538522 0.266219 0.232501 0.299389 0.348229 0.240181 0.276850 0.246268 0.275281 0.255318 0.382047 0.241096 0.228582 0.247212 0.239265 0.234214 0.233917 0.243101 0.227964 0.223971</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="278">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</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="278">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="278">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="278">1.13230 0.85943 0.93647 0.91801 1.13770 1.16152 1.13611 0.37507 0.34649 0.33362 1.13238 0.85935 0.95612 0.88688 1.07935 1.15981 1.20356 0.30046 0.37260 0.45196 1.13233 0.85936 0.94508 0.90206 1.05339 1.15951 1.21668 0.23330 0.37249 0.39584 1.13254 0.85914 0.97741 0.85147 1.20113 1.10767 1.06652 0.42512 0.26855 0.34544 1.13251 0.85920 0.97054 0.86814 1.18010 1.16110 1.03546 0.41980 0.38829 0.27082 1.15912 0.83108 0.81849 0.75355 1.05500 1.01886 1.04903 0.26036 0.26310 0.23771 1.17423 0.81411 0.71745 0.73100 0.86522 0.90748 0.91253 0.14341 0.19087 0.20743 1.17434 0.81404 0.73614 0.58020 0.86034 0.79517 0.95089 0.05151 -0.00395 0.12476 1.17431 0.81396 0.74802 0.38885 0.88682 0.86668 0.85513 -0.02147 -0.13122 0.02376 1.17446 0.81381 0.77072 0.36566 0.78688 0.93474 0.80471 0.05817 -0.02326 0.08510 1.17439 0.81399 0.75098 0.57044 0.87254 0.90464 0.83188 0.08499 0.20777 0.18196 1.17471 0.81382 0.81307 0.24094 0.78291 0.89390 0.73534 0.10147 0.11396 0.14532 1.17423 0.81404 0.73971 0.56124 0.87903 0.91218 0.87289 0.14349 0.18944 0.21657 1.17428 0.81413 0.74257 0.53519 0.90571 0.87849 0.86293 0.17581 0.07648 0.21928 1.17451 0.81399 0.79035 0.24284 0.81426 0.85468 0.82849 0.11397 0.08734 0.09101 1.17447 0.81393 0.77532 0.33637 0.82782 0.82233 0.87581 -0.01134 -0.00454 0.05397 1.17437 0.81387 0.75389 0.48110 0.82619 0.85835 0.91669 0.13231 0.02334 -0.23345 1.17440 0.81401 0.75549 0.56230 0.79129 0.86341 0.95045 0.15789 0.08724 0.19504 1.17438 0.81398 0.75207 0.55879 0.81742 0.87434 0.92017 0.19401 0.14418 0.07820 1.17435 0.81430 0.74842 0.69250 0.97588 0.80596 0.85047 0.21863 0.11288 0.14097 1.17442 0.81415 0.75557 0.52763 0.81347 0.87200 0.91965 0.20014 0.10601 0.04344 1.17441 0.81414 0.75457 0.52039 0.80957 0.86393 0.93245 0.15354 0.07631 0.14851 1.17444 0.81416 0.75796 0.52450 0.80959 0.87765 0.90978 0.20002 0.17563 -0.01077 1.17435 0.81432 0.74858 0.68775 0.78547 0.97764 0.87155 0.10936 0.22221 0.14460 0.50937 0.23530 0.51117 0.24428 0.50677 0.19924 0.48014 0.14306 0.51528 0.24387 0.51063 0.22429 0.51496 0.24051 0.50968 0.21463 0.51721 0.27283 0.47302 0.14644 0.51311 0.24906 0.51103 0.25326 0.51081 0.25565 0.51561 0.25341 0.51631 0.25753 0.51571 0.25412 0.51291 0.24119 0.51141 0.26368 0.51166 0.26590</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.336713 -0.402467 -0.270033 -0.234991 -0.285967 -0.446319 -0.663741 -0.083436 0.395171 0.228993 -0.393575 0.184557 -0.502831 -0.384875 0.188571 0.335856 0.253337 -0.351525 -0.327541 -0.534357 -0.226468 -0.247817 -0.232944 -0.535825 0.255335 0.244542 0.293988 0.376798 0.240849 0.265076 0.244534 0.275685 0.209969 0.380540 0.237831 0.235707 0.233538 0.230977 0.226152 0.230171 0.245903 0.224906 0.222438</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.32486653e+00 -1.49688798e+00 -1.67189763e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.3675 -3.8047 -4.2495</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6238</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.5632 -139.8717 -137.6626</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1778 15.2191 -5.6423</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.4693 -7.8392 -5.6301 4.1778 15.2191 -5.6423</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">142.3470 -37.1444 -45.5962 -42.0543 -41.0773 46.0820 14.2319 -42.1762 -43.2413 12.9307</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6806.8955 -3665.2013 -1247.4695 -244.3226 512.6440 -130.1575 -395.6940 254.6870 -224.2625 -1531.6898 -1476.2606 -822.9832 -176.2574 136.8918 25.7821</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1126.7732746</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.035E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.628E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.0140755,-5.8282222,-4.1858533,3.1060812,11.3150022,-4.1949211</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H19N1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3248665 -1.496888 -1.6718976</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.64726704"
                        y3="-0.16499484"
                        z3="-1.90159293">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000013668 -0.000011410 0.000010305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000042346 0.000003945 0.000033943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000006051 -0.000003134 0.000000809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000026253 0.000052582 0.000038986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000018291 0.000015619 0.000018440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000019966 0.000027653 0.000014616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013325 0.000010670 -0.000017886</array>
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                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
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               <parameter dictRef="cc:jobname">
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251697</scalar>
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Feb-2018</scalar>
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               <parameter dictRef="cc:program">
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               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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            </parameterList>
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               <parameter dictRef="cc:method">
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               </parameter>
               <parameter dictRef="cc:basis">
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               </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>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
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                        y3="2.15994"
                        z3="1.13923"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.70263"
                        y3="-2.00407"
                        z3="-1.5921"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.86954"
                        y3="0.39215"
                        z3="1.30663"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.54099"
                        y3="-1.25144"
                        z3="2.57793"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.38466"
                        y3="-0.71219"
                        z3="-1.5667"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.82407"
                        y3="4.09366"
                        z3="-0.13656"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.35405"
                        y3="-1.13237"
                        z3="-3.41124"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.43613"
                        y3="-1.34371"
                        z3="-3.48812"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.46595"
                        y3="-2.25994"
                        z3="-2.26331"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.8366"
                        y3="-3.3293"
                        z3="1.94235"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.65832"
                        y3="-2.75861"
                        z3="-2.20291"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.88565"
                        y3="-4.08031"
                        z3="-0.45649"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.51201"
                        y3="-2.83215"
                        z3="0.56294"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.64879"
                        y3="-1.82457"
                        z3="1.78669"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.5914"
                        y3="-1.0320"
                        z3="0.46029"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
               </bondArray>
               <formula concise="C18H19NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.1962999999998</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/C18H19NO5/c1-23-14-9-8-13(16(11-14)24-2)10-15(18(21)22)19-17(20)12-6-4-3-5-7-12/h3-9,11,15,19,21H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,23,21,22,18,19,11,14,7,13,17,9,16,8,10,15,12,6,5,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,22.1/rA:43OOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s4s8;s10;s11;s5s6;s3s13s14;s15;s17;s17;s1;s18;s19;s21s22;s3;s7;s7;s8;s6;s11;s13;s14;s18;s19;s2;s20;s20;s20;s21;s22;s23;s24;s24;s24;/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-16694.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=000251697-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">000251697</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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="43">0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000319 0.000073 0.103826 0.026326</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">-1.036584e-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">2007.5874208362</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">278</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">652</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">278</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.647267"
                                 y3="-0.164995"
                                 z3="-1.901593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.320852"
                                 y3="3.23839"
                                 z3="-0.217007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.788906"
                                 y3="-1.991003"
                                 z3="-0.158491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.878392"
                                 y3="4.332243"
                                 z3="1.237428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.366097"
                                 y3="0.922327"
                                 z3="2.140491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.102703"
                                 y3="0.825617"
                                 z3="0.20554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.859128"
                                 y3="2.230953"
                                 z3="-0.38905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.34928"
                                 y3="2.019516"
                                 z3="0.578689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.89962"
                                 y3="1.126178"
                                 z3="-0.304693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.79519"
                                 y3="-0.069745"
                                 z3="-1.076694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.022117"
                                 y3="1.247292"
                                 z3="0.540279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.194006"
                                 y3="3.301841"
                                 z3="0.603957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.769577"
                                 y3="-1.082092"
                                 z3="-1.010078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.017444"
                                 y3="0.247102"
                                 z3="0.637834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.101469"
                                 y3="0.350707"
                                 z3="1.0314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.882633"
                                 y3="-0.920613"
                                 z3="-0.147735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.846014"
                                 y3="-0.874887"
                                 z3="0.568169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.563648"
                                 y3="-1.611775"
                                 z3="1.544208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.885988"
                                 y3="-1.297214"
                                 z3="-0.786461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.556507"
                                 y3="-1.307707"
                                 z3="-2.819153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.289625"
                                 y3="-2.764372"
                                 z3="1.179485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.619202"
                                 y3="-2.447411"
                                 z3="-1.152832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.316946"
                                 y3="-3.188319"
                                 z3="-0.170581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.954571"
                                 y3="-1.898171"
                                 z3="0.725168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.473085"
                                 y3="2.318773"
                                 z3="-1.42135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.326565"
                                 y3="3.194032"
                                 z3="-0.11942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.028799"
                                 y3="1.914807"
                                 z3="1.613529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.81348"
                                 y3="0.338629"
                                 z3="-0.650675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.126467"
                                 y3="2.159944"
                                 z3="1.13923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.702633"
                                 y3="-2.004074"
                                 z3="-1.592096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.869544"
                                 y3="0.392152"
                                 z3="1.306634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.540989"
                                 y3="-1.25144"
                                 z3="2.577926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.384662"
                                 y3="-0.712192"
                                 z3="-1.566703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.824072"
                                 y3="4.093658"
                                 z3="-0.136561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.354049"
                                 y3="-1.132374"
                                 z3="-3.411235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.436134"
                                 y3="-1.343712"
                                 z3="-3.488118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.465949"
                                 y3="-2.259937"
                                 z3="-2.263311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.836597"
                                 y3="-3.329298"
                                 z3="1.942346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.658323"
                                 y3="-2.758607"
                                 z3="-2.202915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.885645"
                                 y3="-4.080307"
                                 z3="-0.456492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.512013"
                                 y3="-2.832152"
                                 z3="0.562944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.64879"
                                 y3="-1.824567"
                                 z3="1.786694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.591398"
                                 y3="-1.031998"
                                 z3="0.460291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                        </bondArray>
                        <formula concise="C18H19NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.1962999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19NO5/c1-23-14-9-8-13(16(11-14)24-2)10-15(18(21)22)19-17(20)12-6-4-3-5-7-12/h3-9,11,15,19,21H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,23,21,22,18,19,11,14,7,13,17,9,16,8,10,15,12,6,5,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,22.1/rA:43OOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s4s8;s10;s11;s5s6;s3s13s14;s15;s17;s17;s1;s18;s19;s21s22;s3;s7;s7;s8;s6;s11;s13;s14;s18;s19;s2;s20;s20;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 4.819812 0.000000 4.850349 8.826020 0.000000 5.692648 2.322194 8.605248 0.000000 5.157623 3.305146 8.060203 3.828357 0.000000 2.912682 2.735673 6.540407 3.662176 2.312910 0.000000 2.841344 3.340180 5.772454 3.174874 4.302692 2.485415 0.000000 3.452100 2.450690 6.559623 2.462235 2.776797 1.460233 1.562522 0.000000 2.405329 4.720330 4.252783 4.513794 4.921059 3.060166 1.519956 2.576037 0.000000 1.416777 5.350198 3.673781 5.646300 5.352644 3.292959 2.577262 3.421119 1.427278 0.000000 3.687439 5.751980 3.754514 5.021644 5.630198 4.159808 2.551424 3.458919 1.410194 2.419615 0.000000 4.656932 1.395632 8.024385 1.250050 3.065423 2.509733 2.519568 1.535760 3.889688 4.809103 4.690514 0.000000 2.477916 6.723689 2.372553 6.904635 6.349719 4.484600 3.874501 4.676689 2.476055 1.406668 2.809522 6.126497 0.000000 4.239883 7.060634 2.497679 6.404459 6.592686 5.170828 3.868477 4.713091 2.479175 2.824608 1.414416 6.040843 2.457548 0.000000 4.052647 3.153627 7.374057 4.170251 1.275484 1.380260 3.783932 2.461714 4.288964 4.450257 5.224576 3.116952 5.472443 6.132432 0.000000 3.756936 7.468958 1.402562 7.223471 6.905001 5.294119 4.374035 5.203954 2.854178 2.438106 2.431802 6.645782 1.417252 1.413807 6.230256 0.000000 4.336667 4.220349 7.750210 5.606572 2.435671 2.462183 4.928548 3.822481 5.223714 4.989449 6.240143 4.491711 5.836836 6.954910 1.506987 6.766779 0.000000 5.630144 5.307591 8.532770 6.529630 2.865546 3.713376 6.169683 4.944761 6.384522 6.161504 7.249444 5.535603 6.849429 7.858110 2.500455 7.667299 1.417976 0.000000 3.874188 4.606013 7.731732 6.310099 3.709946 2.944585 5.160600 4.393088 5.385812 4.848128 6.568139 5.093856 5.664071 7.216017 2.575992 6.809114 1.419500 2.447486 0.000000 1.468313 5.976400 5.045713 7.093928 6.173551 4.056207 4.303382 4.841094 3.748367 2.470435 4.888050 6.002492 2.867287 5.132862 4.964064 4.283623 4.820626 6.008915 3.997839 0.000000 6.373594 6.469885 9.209126 7.874123 4.267932 4.898271 7.343244 6.226786 7.459619 7.026829 8.364425 6.834693 7.580012 8.852669 3.809681 8.482144 2.455173 1.410158 2.826251 6.449494 0.000000 4.896205 5.906760 8.478992 7.693445 4.875590 4.346338 6.521188 5.800344 6.629274 5.913944 7.786178 6.482421 6.534598 8.293687 3.860550 7.721325 2.456114 2.824075 1.412368 4.638113 2.447373 0.000000 6.064677 6.729720 9.184239 8.388385 5.103359 5.156017 7.497198 6.589789 7.568260 6.921326 8.604755 7.243952 7.440414 9.050840 4.344859 8.507415 2.839253 2.448152 2.450148 5.856806 1.415329 1.414429 0.000000 6.170190 9.785427 1.465690 9.261201 8.898981 7.582490 6.652420 7.423494 5.162357 4.887770 4.304348 8.840643 3.717694 2.891761 8.369648 2.451633 8.861267 9.557685 8.988974 6.484594 10.290785 9.771677 10.390905 0.000000 2.535759 3.178399 6.228587 3.598562 4.764213 2.712820 1.105615 2.183116 2.168919 2.751685 3.390225 2.801336 4.124185 4.592879 4.064184 4.872446 5.017377 6.367021 4.976125 3.887437 7.435463 6.287720 7.405193 7.241329 0.000000 3.862726 3.648992 6.234895 2.828144 4.889130 3.408274 1.103956 2.162244 2.153773 3.433398 2.664563 2.624533 4.600086 4.061854 4.600033 4.844026 5.868500 7.055326 6.193693 5.305394 8.290436 7.573271 8.519756 6.932698 1.785925 0.000000 4.130879 3.259385 6.407342 2.609300 2.645417 2.109281 2.190826 1.106708 2.793113 3.780990 3.249214 2.106739 4.834933 4.431987 2.706164 5.098401 4.140014 5.034606 4.957118 5.505610 6.382155 6.323734 6.936169 7.102307 3.093714 2.514702 0.000000 1.988018 3.296794 6.087377 4.417929 3.246834 1.026602 2.539086 2.133588 2.846199 2.674588 4.117747 3.240297 3.871165 5.000646 2.118593 4.887956 2.662592 4.023060 2.643806 3.047882 5.006165 3.985757 4.994410 7.259665 2.483981 3.607679 2.884509 0.000000 4.560524 5.716267 4.655979 4.557129 5.718608 4.531896 2.735235 3.523456 2.158411 3.413815 1.096615 4.500770 3.906110 2.168917 5.533198 3.423141 6.723603 7.690742 7.197905 5.856457 8.902187 8.484416 9.258721 4.963660 3.690831 2.427588 3.143342 4.695118 0.000000 2.775343 7.389838 2.531389 7.808896 6.941761 5.071413 4.772974 5.496886 3.478608 2.197890 3.901343 6.939681 1.092372 3.430614 5.958785 2.156958 6.060470 7.018303 5.690464 2.568356 7.559854 6.352566 7.259313 3.994500 4.866934 5.575181 5.725648 4.328693 4.997882 0.000000 5.332050 7.881900 2.798664 6.969066 7.302801 6.088352 4.726518 5.514920 3.457690 3.917302 2.175213 6.762151 3.456937 1.092889 6.976567 2.193749 7.853697 8.671268 8.208732 6.205959 9.688663 9.282828 9.969631 2.600186 5.521106 4.736756 5.083845 6.010881 2.488258 4.340511 0.000000 6.227997 5.427611 8.798982 6.329603 2.509379 3.985928 6.347522 4.988297 6.600211 6.574759 7.312320 5.489740 7.261246 7.946036 2.651572 7.915102 2.159608 1.094956 3.427860 6.776511 2.192044 3.918548 3.450783 9.696217 6.697270 7.122568 4.868118 4.515694 7.626425 7.545751 8.663408 0.000000 3.099059 4.175266 7.421489 5.964757 4.051578 2.673784 4.535542 4.025881 4.829839 4.257230 6.124721 4.716131 5.197388 6.838654 2.821363 6.429300 2.190204 3.446306 1.096520 3.251729 3.921973 2.169415 3.437162 8.729377 4.168284 5.579106 4.779100 2.100463 6.778184 5.248826 7.880301 4.336569 0.000000 5.770759 0.995583 9.745820 2.393834 3.930909 3.709479 4.135140 3.307301 5.580992 6.289305 6.537418 1.957666 7.670745 7.886826 3.986975 8.373944 5.018323 5.993657 5.430258 6.913708 7.135292 6.667130 7.433507 10.663450 3.958806 4.247047 3.993630 4.290342 6.385594 8.357355 8.658850 6.037589 5.033347 0.000000 2.053649 5.759773 6.145533 7.193542 6.252343 4.180344 4.681599 5.084676 4.453166 3.346415 5.716272 6.040659 3.940193 6.116197 4.999001 5.352079 4.702323 5.923493 3.650661 1.100189 6.263137 4.182216 5.516639 7.582543 4.068686 5.690193 5.888984 3.161585 6.607578 3.662299 7.201971 6.785338 2.775291 6.643487 0.000000 2.128085 6.768365 4.769327 7.739786 7.160526 4.979437 4.766066 5.571169 4.055782 2.750796 5.045456 6.726357 2.826163 5.120286 5.984291 4.162034 5.916929 7.098872 5.097240 1.105692 7.522573 5.676983 6.892500 6.202860 4.314254 5.652544 6.214929 3.992758 6.045261 2.373815 6.147453 7.847111 4.323093 7.677713 1.804253 0.000000 2.133658 6.495015 4.815657 7.584146 6.127052 4.251651 4.882165 5.201469 4.166218 2.823452 5.166698 6.473797 2.874824 5.226376 4.925669 4.235939 4.572170 5.581663 3.787269 1.106302 5.892604 4.237543 5.302593 6.259940 4.655484 5.923066 5.713972 3.315129 6.179886 2.349202 6.258573 6.364762 3.317644 7.464280 1.805969 1.811320 0.000000 7.406851 7.357058 9.942578 8.652370 4.921275 5.849938 8.294159 7.113746 8.383142 7.982474 9.201650 7.683213 8.462897 9.637761 4.674739 9.284136 3.446000 2.174580 3.921814 7.472903 1.095571 3.440916 2.180452 10.953490 8.450318 9.208109 7.161064 6.030167 9.705007 8.431399 10.414533 2.529833 5.017435 7.966956 7.319873 8.531099 6.851867 0.000000 5.035447 6.457293 8.724939 8.357280 5.838176 5.017819 6.970881 6.443411 7.041699 6.183782 8.258367 7.119018 6.749182 8.719033 4.748939 8.029197 3.447775 3.919836 2.176813 4.499961 3.440815 1.095923 2.179178 10.085720 6.592356 8.038904 7.071132 4.482795 9.021943 6.434608 9.745190 5.014156 2.492949 7.205507 3.875938 5.441247 4.154749 4.347092 0.000000 6.930447 7.758791 9.902067 9.470926 6.174042 6.230331 8.534575 7.671900 8.553967 7.816829 9.586948 8.321590 8.240035 9.959368 5.440528 9.325326 3.935066 3.441530 3.442835 6.548778 2.182509 2.180623 1.095813 11.120626 8.402093 9.571895 8.023599 6.012257 10.280126 7.948730 10.875441 4.360995 4.339549 8.436003 6.160859 7.526261 5.934467 2.514129 2.510618 0.000000 6.898037 10.746130 2.048682 10.315114 9.767579 8.455230 7.648296 8.403349 6.139653 5.706814 5.368589 9.849380 4.420739 3.963621 9.194679 3.327564 9.560522 10.196624 9.617658 7.016450 10.819432 10.282676 10.859616 1.099718 8.181571 7.979310 8.103667 8.074006 6.059294 4.454356 3.694173 10.374086 9.390445 11.645541 8.113332 6.662665 6.698510 11.442939 10.539977 11.511027 0.000000 6.432175 9.652126 2.133271 8.989555 8.479918 7.423354 6.642437 7.225863 5.209325 5.111617 4.229572 8.631499 4.082042 2.876279 8.085097 2.771003 8.634141 9.218085 8.929819 6.885660 10.001201 9.742917 10.247275 1.107139 7.365238 6.892114 6.752570 7.237480 4.760005 4.486456 2.398234 9.241567 8.776047 10.512549 7.970676 6.767668 6.591959 10.593950 10.169157 11.004298 1.804978 0.000000 6.454679 9.905713 2.133438 9.229127 9.320900 7.919269 6.650350 7.582794 5.220700 5.127559 4.235720 8.911527 4.095218 2.879732 8.820656 2.778401 9.439336 10.229173 9.562718 6.873913 11.041514 10.433691 11.137311 1.107233 7.225095 6.775977 7.285693 7.612167 4.759748 4.503301 2.389410 10.353637 9.207640 10.736836 7.952234 6.501065 6.815201 11.750453 10.729894 11.910298 1.804825 1.809978 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H19NO5</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="-0.785903"
                                 y3="-0.553454"
                                 z3="1.787095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.294257"
                                 y3="3.071271"
                                 z3="1.009546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.798053"
                                 y3="-1.942859"
                                 z3="-0.557705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.956855"
                                 y3="4.449543"
                                 z3="-0.295945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.501158"
                                 y3="1.26186"
                                 z3="-1.748572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.106615"
                                 y3="0.805829"
                                 z3="0.039398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.890714"
                                 y3="2.095288"
                                 z3="0.764147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.381715"
                                 y3="2.060374"
                                 z3="-0.142042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.92364"
                                 y3="1.043495"
                                 z3="0.393927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.87382"
                                 y3="-0.281927"
                                 z3="0.921088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.984782"
                                 y3="1.343952"
                                 z3="-0.484906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.227071"
                                 y3="3.310546"
                                 z3="0.142568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.841964"
                                 y3="-1.247519"
                                 z3="0.590871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.971663"
                                 y3="0.396644"
                                 z3="-0.844417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.159885"
                                 y3="0.487771"
                                 z3="-0.794015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.892455"
                                 y3="-0.904214"
                                 z3="-0.29638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.869661"
                                 y3="-0.815381"
                                 z3="-0.531294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.6527"
                                 y3="-1.356844"
                                 z3="-1.582162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.815345"
                                 y3="-1.495582"
                                 z3="0.713438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.759772"
                                 y3="-1.855039"
                                 z3="2.466165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.350832"
                                 y3="-2.568848"
                                 z3="-1.402708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.520584"
                                 y3="-2.705659"
                                 z3="0.895466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.284208"
                                 y3="-3.249561"
                                 z3="-0.163617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.899599"
                                 y3="-1.661931"
                                 z3="-1.482866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.57709"
                                 y3="1.973513"
                                 z3="1.817331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.337654"
                                 y3="3.099128"
                                 z3="0.657995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.076201"
                                 y3="2.165973"
                                 z3="-1.200489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.758394"
                                 y3="0.164643"
                                 z3="0.761571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.046718"
                                 y3="2.357705"
                                 z3="-0.898469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.816177"
                                 y3="-2.266565"
                                 z3="0.983499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.775253"
                                 y3="0.682165"
                                 z3="-1.527885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.702002"
                                 y3="-0.80058"
                                 z3="-2.524004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.261558"
                                 y3="-1.06774"
                                 z3="1.55761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.802449"
                                 y3="3.918421"
                                 z3="1.133087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.107679"
                                 y3="-1.812225"
                                 z3="3.141525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.683677"
                                 y3="-2.008881"
                                 z3="3.053775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.631579"
                                 y3="-2.681034"
                                 z3="1.741456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.948965"
                                 y3="-2.981047"
                                 z3="-2.222833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.486605"
                                 y3="-3.217186"
                                 z3="1.864091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.831089"
                                 y3="-4.188338"
                                 z3="-0.020699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.467607"
                                 y3="-2.601513"
                                 z3="-1.545563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.520922"
                                 y3="-1.386056"
                                 z3="-2.485988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.552639"
                                 y3="-0.855457"
                                 z3="-1.096728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                        </bondArray>
                        <formula concise="C18H19NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.1962999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19NO5/c1-23-14-9-8-13(16(11-14)24-2)10-15(18(21)22)19-17(20)12-6-4-3-5-7-12/h3-9,11,15,19,21H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,23,21,22,18,19,11,14,7,13,17,9,16,8,10,15,12,6,5,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,22.1/rA:43OOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s4s8;s10;s11;s5s6;s3s13s14;s15;s17;s17;s1;s18;s19;s21s22;s3;s7;s7;s8;s6;s11;s13;s14;s18;s19;s2;s20;s20;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2802127 0.1501881 0.1156565</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= 16653 NPrTT= 85639 LenC2= 14107 LenP2D= 43685.</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= 278 RedAO= T EigKep= 4.82D-04 NBF= 278</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</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= 267 268 268 268 268 MxSgAt= 43 MxSgA2= 43.</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">-1126.34956460990</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.21157415702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.137990452882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57843534312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.366861186104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.55182606565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.026609277470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.71459172458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162765658927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77216429303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057572568446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77245902273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000294729701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77316926789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000710245167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77320454295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035275051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77320854306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77332332890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114785841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77332349333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77332383405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000340718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77332409678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77332418263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77332418528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77332418561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77332418566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.77332418572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</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">-1126.77332419</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.121393165691e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.646718819364e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.390964908650e+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">Keep J ints in memory in canonical form, NReq=763115335.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      254284 IEndB=      254284 NGot=   939524096 MDV=   187267442</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   187267442 LenY=   187189717</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38781 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 939523384 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="9">Keep J ints in memory in canonical form, NReq=762873821.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 4.35D+02 8.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.57D+02 2.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 6.56D-01 8.60D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 3.25D-04 1.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">97 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 4.24D-08 1.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 5.25D-12 2.04D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 2.05D-15 2.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 626 with 132 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 220.05 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">244.013 -13.760 238.563 15.920 -17.096 177.580</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">376.530 -29.731 449.639 29.911 -67.742 364.749</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">PT4874S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  8 20:17:18 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-18.81467 -18.80618 -18.80065 -18.76059 -18.72163 -14.01478 -10.03135 -9.99101 -9.97828 -9.97558 -9.96685 -9.95756 -9.95662 -9.92051 -9.91972 -9.91700 -9.91682 -9.91623 -9.91429 -9.91390 -9.91344 -9.91117 -9.91053 -9.90658 -1.01257 -0.98488 -0.97622 -0.93568 -0.93145 -0.84118 -0.78920 -0.78153 -0.72996 -0.69995 -0.69546 -0.68162 -0.67930 -0.65015 -0.64726 -0.60348 -0.57981 -0.55983 -0.55303 -0.54446 -0.53232 -0.52770 -0.49827 -0.48803 -0.46163 -0.45783 -0.44713 -0.43816 -0.43290 -0.42691 -0.41920 -0.41702 -0.40952 -0.40684 -0.40227 -0.39499 -0.38869 -0.38541 -0.37875 -0.37666 -0.36162 -0.35930 -0.34776 -0.34362 -0.34300 -0.33686 -0.32535 -0.32271 -0.31517 -0.31341 -0.30917 -0.30274 -0.29887 -0.28940 -0.26928 -0.26783 -0.23795 -0.23278 -0.22721 -0.21751 -0.20595 -0.19605 -0.19495</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="191">-0.06758 -0.05064 -0.04304 -0.04009 -0.02978 0.01584 0.02143 0.03624 0.04202 0.05924 0.08393 0.08765 0.09063 0.09853 0.10368 0.11088 0.11476 0.12353 0.12422 0.12957 0.13574 0.13890 0.14068 0.14498 0.14917 0.15456 0.15763 0.16219 0.16264 0.16585 0.17843 0.18416 0.18973 0.19263 0.19515 0.19808 0.20780 0.21942 0.22401 0.22853 0.23631 0.24300 0.25321 0.25902 0.26393 0.26935 0.26979 0.28049 0.28363 0.28744 0.29294 0.29498 0.29948 0.30702 0.31278 0.31595 0.31808 0.32914 0.33244 0.34099 0.34460 0.34889 0.35443 0.35961 0.36765 0.37175 0.37678 0.38085 0.38498 0.38644 0.39367 0.39983 0.40166 0.40746 0.41259 0.41602 0.42040 0.42614 0.42820 0.43718 0.44366 0.45005 0.45243 0.46163 0.47152 0.47656 0.49090 0.49524 0.51453 0.51573 0.52779 0.53488 0.54625 0.55843 0.57838 0.58917 0.59544 0.60163 0.61206 0.61711 0.62193 0.62771 0.63036 0.65646 0.67311 0.68211 0.69686 0.70517 0.71689 0.72627 0.72935 0.75495 0.77002 0.78052 0.78784 0.79380 0.79685 0.82035 0.83715 0.84514 0.85574 0.86836 0.89222 0.90092 0.91380 0.91812 0.93040 0.93828 0.94424 0.95370 0.98166 0.98556 0.99568 1.01792 1.02852 1.03486 1.03917 1.04613 1.05102 1.06420 1.06894 1.08232 1.09601 1.10739 1.12153 1.13022 1.13109 1.14060 1.16363 1.17692 1.21274 1.22734 1.24579 1.26208 1.29649 1.30842 1.35279 1.37705 1.45068 1.46635 1.49631 1.57091 1.62587 1.71714 1.74145 1.75684 1.81785 22.27822 22.30416 22.44090 22.49854 22.50594 22.50664 22.53360 22.55447 22.57812 22.59877 22.61020 22.65697 22.66483 22.68140 22.69085 22.70923 22.77492 22.78559 31.55078 41.46430 41.53235 41.55127 41.56543 41.58444</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.336663 -0.402490 -0.269994 -0.235000 -0.285969 -0.446104 -0.663266 -0.083689 0.395033 0.229104 -0.393633 0.184562 -0.503037 -0.384835 0.188442 0.335697 0.253547 -0.351584 -0.327613 -0.534451 -0.226445 -0.247859 -0.232930 -0.535824 0.255292 0.244507 0.294014 0.376747 0.240866 0.265169 0.244574 0.275717 0.209919 0.380541 0.237836 0.235753 0.233555 0.230949 0.226169 0.230150 0.245894 0.224900 0.222450</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O O N 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="24">-0.336663 -0.021948 -0.269994 -0.235000 -0.285969 -0.069356 -0.163468 0.210325 0.395033 0.229104 -0.152767 0.184562 -0.237868 -0.140261 0.188442 0.335697 0.253547 -0.075866 -0.117694 0.172693 0.004504 -0.021690 -0.002781 0.157420</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.43852153e+00 -1.77632202e+00 1.25113382e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.44012541e+02 -1.37601441e+01 2.38562723e+02 1.59202010e+01 -1.70959037e+01 1.77579671e+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">-9.2495 -3.2090 -0.0007 -0.0005 -0.0003 4.3632 11.4013 15.2942 38.1361</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">4.6725 4.4110 6.3982 5.3932 6.3834 6.0668 5.5192 3.8325 4.7198 3.7953 6.2169 4.8342 4.4715 2.0484 2.0298 4.4403 1.4033 2.6858 2.3942 3.8921 6.3984 4.6645 3.7907 4.5011 2.8147 5.2678 4.1400 3.1640 4.7855 4.3647 4.7900 3.2772 3.3531 2.5007 2.7048 6.3494 3.5931 4.0377 3.2733 1.7194 2.2589 2.0281 2.9610 3.2947 4.2858 2.4100 1.4891 4.4811 1.7087 1.2786 4.8625 5.6759 2.1900 1.4511 1.3978 1.4220 8.2125 5.6742 1.3424 3.4862 2.6292 2.6725 2.1561 2.3164 2.1172 1.2732 2.1957 1.3628 1.5374 1.5434 1.6804 1.0619 1.6706 1.1393 1.5218 1.9045 2.2257 2.2236 1.3948 2.1810 1.3512 1.4514 2.2515 1.3208 9.1324 4.4667 2.4996 2.2086 1.1808 1.4067 1.1983 1.0555 1.0502 1.1047 1.1906 1.5593 2.6121 1.9985 5.8770 7.7190 6.4064 6.0168 6.9279 9.0387 1.0328 1.0317 1.0649 1.0789 1.1041 1.1047 1.1024 1.0853 1.1011 1.0988 1.0907 1.0880 1.0930 1.0957 1.1002 1.0940 1.0911 1.0814 1.0640</array>
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               <property>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,23,21,22,18,19,11,14,7,13,17,9,16,8,10,15,12,6,5,2,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,22.1/rA:43OOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s4s8;s10;s11;s5s6;s3s13s14;s15;s17;s17;s1;s18;s19;s21s22;s3;s7;s7;s8;s6;s11;s13;s14;s18;s19;s2;s20;s20;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
