<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182507</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.74459"
                        y3="-2.87328"
                        z3="0.34992"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.46502"
                        y3="-0.14741"
                        z3="1.59162"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.88245"
                        y3="1.08897"
                        z3="-0.34536"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.73658"
                        y3="1.06202"
                        z3="-0.22272"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.18642"
                        y3="-0.60374"
                        z3="0.47541"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.3970"
                        y3="-2.20853"
                        z3="0.83397"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.25764"
                        y3="-0.63344"
                        z3="0.86203"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.12701"
                        y3="-1.50137"
                        z3="2.12606"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.71931"
                        y3="-2.87408"
                        z3="0.46866"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.57367"
                        y3="0.12886"
                        z3="0.79936"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.95749"
                        y3="0.03501"
                        z3="0.27774"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.95046"
                        y3="-2.80714"
                        z3="-1.04148"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.72473"
                        y3="-4.31268"
                        z3="0.98733"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.91939"
                        y3="1.83989"
                        z3="-0.45721"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.46662"
                        y3="-0.1120"
                        z3="0.05057"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.84163"
                        y3="2.81618"
                        z3="-1.47472"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.56286"
                        y3="-0.98914"
                        z3="0.19845"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.11688"
                        y3="1.64763"
                        z3="0.25083"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.65439"
                        y3="1.17934"
                        z3="-0.46787"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.96663"
                        y3="3.58257"
                        z3="-1.7746"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.83643"
                        y3="-0.55925"
                        z3="-0.17276"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.23083"
                        y3="2.42789"
                        z3="-0.06644"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.93895"
                        y3="1.58746"
                        z3="-0.83343"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.16433"
                        y3="3.3924"
                        z3="-1.07565"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.03084"
                        y3="0.72675"
                        z3="-0.68899"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.83855"
                        y3="-1.59274"
                        z3="2.6228"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.93035"
                        y3="-1.41823"
                        z3="2.87258"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.55117"
                        y3="-2.30955"
                        z3="0.98225"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.59487"
                        y3="-3.21185"
                        z3="-0.56716"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.20894"
                        y3="-3.37828"
                        z3="-1.60914"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.93534"
                        y3="-3.21808"
                        z3="-1.30214"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.93609"
                        y3="-1.77136"
                        z3="-1.40684"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.89824"
                        y3="-4.90523"
                        z3="0.57787"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.6592"
                        y3="-4.82248"
                        z3="0.72347"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.63427"
                        y3="-4.34296"
                        z3="2.08064"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.90009"
                        y3="1.34415"
                        z3="-0.77926"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.18758"
                        y3="-1.56092"
                        z3="0.86572"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.91417"
                        y3="2.97718"
                        z3="-2.02029"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.42564"
                        y3="-1.99123"
                        z3="0.59717"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.17747"
                        y3="0.90132"
                        z3="1.04936"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.80588"
                        y3="1.86041"
                        z3="-0.58871"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.90996"
                        y3="4.33682"
                        z3="-2.55895"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.68567"
                        y3="-1.23265"
                        z3="-0.0591"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.16002"
                        y3="2.27994"
                        z3="0.48384"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.08622"
                        y3="2.59022"
                        z3="-1.23547"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.03681"
                        y3="3.99467"
                        z3="-1.31522"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.02705"
                        y3="1.05437"
                        z3="-0.97615"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
               </bondArray>
               <formula concise="C 20 H 22 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2255999999998</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/C20H22N2O3/c1-14(2)20(25)13-19(20,17(23)21-15-9-5-3-6-10-15)18(24)22-16-11-7-4-8-12-16/h3-12,14,21-22,25H,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,24,25,20,22,21,23,16,18,17,19,8,9,14,15,10,11,7,6,4,5,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:47OO1O1NNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6s7;s6;s2s4s7;s3s5s7;s9;s9;s4;s5;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s8;s8;s9;s1;s12;s12;s12;s13;s13;s13;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/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-11685.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=000182507.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">000182507</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">6 29 10 11 10 14 36 11 15 37 7 8 9 8 10 11 26 27 12 13 28 30 31 32 33 34 35 16 18 17 19 20 38 21 39 22 40 23 41 24 42 25 43 24 44 25 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4069 0.989 1.2241 1.2267 1.3935 1.435 1.0436 1.3991 1.4357 1.0337 1.5815 1.4975 1.5248 1.5389 1.5222 1.5049 1.0897 1.0998 1.5292 1.5292 1.1289 1.0947 1.0985 1.0984 1.0963 1.0967 1.0975 1.4123 1.4044 1.4117 1.4041 1.3939 1.088 1.3945 1.0872 1.3965 1.0947 1.3965 1.0947 1.3997 1.0896 1.3993 1.0898 1.3976 1.09 1.3978 1.0903 1.0869 1.0873</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">6 10 10 14 11 11 15 1 1 1 7 8 6 6 8 8 10 6 6 7 7 26 6 6 6 12 12 13 2 2 4 3 3 5 9 9 9 30 30 31 9 9 9 33 33 34 4 4 16 5 5 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">29 14 36 36 15 37 37 7 8 9 9 9 10 11 10 11 11 26 27 26 27 27 12 13 28 13 28 28 4 7 7 5 7 7 30 31 32 31 32 32 33 34 35 34 35 35 16 18 18 17 19 19 20 38 38 21 39 39 22 40 40 23 41 41 24 42 42 25 43 43 24 44 44 25 45 45 22 46 46 23 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">110.9747 125.395 118.5853 115.2784 125.8088 118.4964 115.3331 113.9024 111.9435 114.5196 121.024 124.6947 114.952 120.4403 112.9339 120.059 117.3656 120.897 119.3196 119.7983 116.93 110.1301 110.4005 109.4166 108.1652 112.0602 108.4207 108.2709 122.7304 119.3316 117.8156 121.1834 121.9696 116.8469 112.7596 110.6998 111.5788 106.8034 108.098 106.5915 112.2793 111.0213 111.318 107.5332 107.159 107.2826 116.5568 123.1107 120.3198 116.655 122.9219 120.4141 119.3835 120.6982 119.9176 119.3253 120.8703 119.8044 119.2828 120.551 120.164 119.2365 120.6149 120.1483 120.5627 119.5695 119.8677 120.5579 119.5681 119.874 120.7755 119.3044 119.92 120.7648 119.3095 119.9257 119.6746 120.1005 120.2245 119.7012 120.109 120.1898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="118">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">29 29 29 14 14 36 36 10 10 36 36 15 15 37 37 11 11 37 37 1 1 9 9 1 1 9 9 1 1 1 7 7 7 8 8 8 10 10 11 11 6 6 8 8 11 11 6 6 8 8 10 10 6 6 6 13 13 13 28 28 28 6 6 6 12 12 12 28 28 28 4 4 18 18 4 4 16 16 5 5 19 19 5 5 17 17 14 14 38 38 15 15 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">6 6 6 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">7 8 9 2 7 2 7 16 18 16 18 3 7 3 7 17 19 17 19 10 11 10 11 26 27 26 27 12 13 28 12 13 28 12 13 28 26 27 26 27 2 4 2 4 2 4 3 5 3 5 3 5 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 20 38 20 38 22 40 22 40 21 39 21 39 23 41 23 41 24 42 24 42 25 43 25 43 24 44 24 44 25 45 25 45 22 46 22 46 23 47 23 47 20 46 20 46 21 47 21 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-105.3319 -170.9474 39.9314 2.1503 178.097 171.7935 -12.2598 174.6045 -6.6885 4.6588 -176.6342 2.7548 -177.3504 -169.9964 9.8983 -172.2062 8.8821 0.7464 -178.1652 155.2984 5.8165 12.5244 -136.9576 -4.3327 -147.0898 141.0621 -1.6949 -66.4228 57.3547 175.0975 76.1397 -160.0829 -42.34 148.9566 -87.2659 30.4769 -142.4035 -5.0342 2.8361 140.2054 52.2323 -123.8568 -11.0598 172.8511 -157.3044 26.6065 141.5855 -38.3083 -150.9422 29.1639 -7.1876 172.9186 64.6292 -175.7895 -57.254 -57.6072 61.9742 -179.4903 -177.0474 -57.466 61.0695 -58.6216 -179.0341 61.5194 64.1738 -56.2387 -175.6852 -176.2981 63.2893 -56.1572 178.4134 -1.8737 -0.332 179.3809 -178.3718 2.1685 0.2884 -179.1713 -178.7869 1.1832 0.1537 -179.8762 178.7501 -1.4411 -0.122 179.6868 0.1073 179.9876 -179.6079 0.2725 -0.0969 179.9223 179.9327 -0.0482 -0.0203 -179.9135 179.4415 -0.4517 0.0334 -179.9561 -179.7763 0.2342 0.1578 179.9592 -179.7222 0.0792 0.0095 -179.9975 179.9903 -0.0167 -0.2026 179.9963 179.69 -0.1111 0.0229 -179.9701 -179.9877 0.0193</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">259</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18915 NPrTT= 96732 LenC2= 15861 LenP2D= 48815.</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= 294 RedAO= T EigKep= 8.00D-04 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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 13 out of a maximum of 259</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="135">0.00262 0.00370 0.00413 0.00512 0.00806 0.01102 0.01219 0.01444 0.01531 0.01603 0.01741 0.01763 0.01771 0.01980 0.01987 0.02045 0.02052 0.02071 0.02081 0.02103 0.02106 0.02109 0.02111 0.02120 0.02120 0.02125 0.02126 0.02134 0.02137 0.02246 0.02366 0.02530 0.03347 0.03432 0.03606 0.03856 0.04604 0.04694 0.05026 0.05045 0.05281 0.05470 0.05576 0.05622 0.05984 0.08398 0.10702 0.13211 0.14953 0.15952 0.15993 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16007 0.16025 0.16160 0.16353 0.16679 0.16995 0.19956 0.20322 0.21937 0.22000 0.22000 0.22000 0.22157 0.22789 0.23153 0.23462 0.23531 0.24115 0.24683 0.24938 0.25450 0.26212 0.28593 0.29449 0.29493 0.29839 0.30253 0.30447 0.31553 0.33555 0.33802 0.33833 0.33856 0.33958 0.34046 0.34117 0.34231 0.34284 0.34763 0.34804 0.34839 0.34847 0.34854 0.34995 0.35102 0.35133 0.35177 0.35649 0.37786 0.40254 0.40857 0.41013 0.41317 0.41709 0.41746 0.43056 0.43133 0.44688 0.44728 0.45253 0.45353 0.45956 0.45974 0.46001 0.46434 0.47918 0.49703 0.54423 0.56962 0.75446 0.93093 1.02934</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.69174375D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00122765 0.00000114 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000047 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="249">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</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">0.000141 0.000025 0.007000 0.001228</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">-3.583328e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">6 29 10 11 10 14 36 11 15 37 7 8 9 8 10 11 26 27 12 13 28 30 31 32 33 34 35 16 18 17 19 20 38 21 39 22 40 23 41 24 42 25 43 24 44 25 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4532 0.9909 1.2785 1.2862 1.3776 1.4209 1.046 1.3807 1.4256 1.0338 1.6345 1.4923 1.532 1.5647 1.5371 1.5252 1.0946 1.0942 1.5492 1.5489 1.1028 1.1108 1.104 1.1055 1.1055 1.105 1.105 1.4234 1.4222 1.4229 1.4209 1.4085 1.0969 1.4086 1.0975 1.4121 1.091 1.4121 1.0904 1.4152 1.0958 1.4149 1.0956 1.4136 1.0961 1.4134 1.0958 1.0954 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">6 10 10 14 11 11 15 1 1 1 7 8 6 6 8 8 10 6 6 7 7 26 6 6 6 12 12 13 2 2 4 3 3 5 9 9 9 30 30 31 9 9 9 33 33 34 4 4 16 5 5 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">29 14 36 36 15 37 37 7 8 9 9 9 10 11 10 11 11 26 27 26 27 27 12 13 28 13 28 28 4 7 7 5 7 7 30 31 32 31 32 32 33 34 35 34 35 35 16 18 18 17 19 19 20 38 38 21 39 39 22 40 40 23 41 41 24 42 42 25 43 43 24 44 44 25 45 45 22 46 46 23 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">109.2962 128.3993 113.0546 118.0912 128.6928 114.3863 116.0683 115.2731 112.6118 113.0051 121.8983 124.3579 115.3822 119.4928 112.158 118.9533 119.2903 118.6062 116.9453 117.0744 113.3437 116.1279 111.4286 109.8061 106.6985 111.8621 108.3818 108.4742 124.0894 119.4675 116.4421 121.633 121.5852 116.7763 112.6152 109.9728 111.5793 106.1426 108.5887 107.6832 111.6425 110.0691 111.0435 108.1951 107.8607 107.8987 116.4954 124.0374 119.4658 116.333 124.0886 119.5716 120.4063 119.4815 120.1122 120.4051 119.6859 119.9079 119.396 119.2702 121.3314 119.2939 119.4254 121.2789 120.3158 119.5188 120.1654 120.2424 119.5403 120.217 121.2349 118.9446 119.8203 121.2797 118.8854 119.8348 119.1811 120.3459 120.4729 119.2069 120.3346 120.4585</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">29 29 29 14 14 36 36 10 10 36 36 15 15 37 37 11 11 37 37 1 1 9 9 1 1 9 9 1 1 1 7 7 7 8 8 8 10 10 11 11 6 6 8 8 11 11 6 6 8 8 10 10 6 6 6 13 13 13 28 28 28 6 6 6 12 12 12 28 28 28 4 4 18 18 4 4 16 16 5 5 19 19 5 5 17 17 14 14 38 38 15 15 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">6 6 6 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">7 8 9 2 7 2 7 16 18 16 18 3 7 3 7 17 19 17 19 10 11 10 11 26 27 26 27 12 13 28 12 13 28 12 13 28 26 27 26 27 2 4 2 4 2 4 3 5 3 5 3 5 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 20 38 20 38 22 40 22 40 21 39 21 39 23 41 23 41 24 42 24 42 25 43 25 43 24 44 24 44 25 45 25 45 22 46 22 46 23 47 23 47 20 46 20 46 21 47 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">-101.7225 -167.8294 44.9232 -1.2959 178.3304 170.7202 -9.6535 177.6249 -2.801 5.9545 -174.4714 3.7362 -175.4258 -165.1557 15.6823 -175.5217 5.4294 -6.7866 174.1646 157.0214 4.0879 13.6131 -139.3204 -1.3214 -148.4521 141.5769 -5.5539 -61.2562 63.2519 -179.3825 82.8966 -152.5953 -35.2297 155.9709 -79.521 37.8447 -142.985 -3.5849 3.0115 142.4116 40.4846 -139.1599 -20.6541 159.7014 -166.5237 13.8319 150.2339 -30.6036 -145.2114 33.9511 -1.6433 177.5192 67.967 -173.878 -54.4523 -55.3778 62.7771 -177.7972 -174.9237 -56.7687 62.6569 -61.5806 178.2463 58.8306 62.6761 -57.4971 -176.9128 -177.8324 61.9945 -57.4213 179.5123 -0.5301 -0.0824 179.8753 -179.4035 1.1467 0.1588 -179.2911 -179.1547 0.4469 -0.0603 179.5412 178.9008 -1.5918 -0.1191 179.3884 -0.0532 179.9177 179.9894 -0.0397 0.1567 179.972 -179.4439 0.3714 -0.1028 -179.9081 179.3354 -0.47 0.2065 -179.919 -179.2915 0.583 0.1102 179.9762 -179.8606 0.0055 -0.0714 179.8944 -179.8855 0.0803 -0.0319 -179.8978 179.7718 -0.0941 -0.1115 179.9227 -179.9849</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="0.744588"
                                 y3="-2.873284"
                                 z3="0.349919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.465015"
                                 y3="-0.147412"
                                 z3="1.591621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.882454"
                                 y3="1.088968"
                                 z3="-0.345356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.73658"
                                 y3="1.062022"
                                 z3="-0.222719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.186415"
                                 y3="-0.603743"
                                 z3="0.475412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.396999"
                                 y3="-2.208531"
                                 z3="0.833971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.25764"
                                 y3="-0.633438"
                                 z3="0.862034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.127011"
                                 y3="-1.501372"
                                 z3="2.126061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.719307"
                                 y3="-2.874081"
                                 z3="0.468663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.573668"
                                 y3="0.128861"
                                 z3="0.799355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.957487"
                                 y3="0.035009"
                                 z3="0.277742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.950463"
                                 y3="-2.80714"
                                 z3="-1.04148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.724725"
                                 y3="-4.312676"
                                 z3="0.987326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.919387"
                                 y3="1.839886"
                                 z3="-0.457207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.466623"
                                 y3="-0.112002"
                                 z3="0.050571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.841626"
                                 y3="2.816175"
                                 z3="-1.474717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.562858"
                                 y3="-0.989136"
                                 z3="0.198448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.116878"
                                 y3="1.647625"
                                 z3="0.250825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.65439"
                                 y3="1.179337"
                                 z3="-0.467872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.966627"
                                 y3="3.582571"
                                 z3="-1.774598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.836426"
                                 y3="-0.559248"
                                 z3="-0.172764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.230828"
                                 y3="2.427889"
                                 z3="-0.066436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.938946"
                                 y3="1.587457"
                                 z3="-0.833429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.164328"
                                 y3="3.392397"
                                 z3="-1.075646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.030842"
                                 y3="0.726747"
                                 z3="-0.688992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.838547"
                                 y3="-1.592738"
                                 z3="2.622801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.930354"
                                 y3="-1.418228"
                                 z3="2.872581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.551168"
                                 y3="-2.309553"
                                 z3="0.982249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.594872"
                                 y3="-3.211854"
                                 z3="-0.567157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
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                           </atom>
                           <atom elementType="H"
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                                 x3="-2.935336"
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                           <atom elementType="H"
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                                 y3="-4.905229"
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                           </atom>
                           <atom elementType="H"
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                                 x3="-2.659196"
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                           <atom elementType="H"
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                                 y3="-1.560919"
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                           </atom>
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                                 id="a38"
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                                 y3="2.977182"
                                 z3="-2.020289">
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                                 id="a39"
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                                 y3="-1.991232"
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                                 z3="1.049364">
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                                 y3="1.860407"
                                 z3="-0.588713">
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                                 id="a42"
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                                 z3="-2.558953">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.16002"
                                 y3="2.279942"
                                 z3="0.483838">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.086222"
                                 y3="2.590219"
                                 z3="-1.235469">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.036812"
                                 y3="3.994672"
                                 z3="-1.315222">
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                           <atom elementType="H"
                                 id="a47"
                                 x3="7.027049"
                                 y3="1.054373"
                                 z3="-0.976151">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 22 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2255999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N2O3/c1-14(2)20(25)13-19(20,17(23)21-15-9-5-3-6-10-15)18(24)22-16-11-7-4-8-12-16/h3-12,14,21-22,25H,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,24,25,20,22,21,23,16,18,17,19,8,9,14,15,10,11,7,6,4,5,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:47OO1O1NNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6s7;s6;s2s4s7;s3s5s7;s9;s9;s4;s5;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s8;s8;s9;s1;s12;s12;s12;s13;s13;s13;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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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">24  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">25  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="294">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="294">1.13224 0.85952 0.93722 0.90678 1.14196 1.24762 1.08906 0.39559 0.44680 0.30218 1.13239 0.85927 0.96279 0.85683 1.16413 1.16615 1.09811 0.29149 0.40615 0.32075 1.13237 0.85933 0.95997 0.85560 1.31437 1.06376 1.05690 0.45810 0.25069 0.34456 1.15916 0.83102 0.82177 0.78146 1.00846 1.05256 1.04967 0.21708 0.29182 0.27276 1.15915 0.83106 0.82075 0.77865 0.95991 1.03159 1.12358 0.11572 0.24701 0.41278 1.17438 0.81390 0.75121 0.41923 0.82394 0.80177 0.91228 0.00562 -0.05109 0.04029 1.17418 0.81380 0.71933 0.61567 0.89147 0.85350 0.90867 0.09844 -0.02725 0.10144 1.17418 0.81422 0.73095 0.64471 0.97360 0.87353 0.85608 0.29285 0.15130 0.10556 1.17427 0.81410 0.72009 0.58637 0.87901 0.88270 0.87708 0.16097 0.03999 0.02773 1.17443 0.81387 0.78358 0.27218 0.89106 0.81886 0.80977 0.07540 0.09985 0.09123 1.17445 0.81390 0.78560 0.23581 0.88498 0.84039 0.79041 0.07569 0.06043 0.12368 1.17421 0.81428 0.72374 0.69867 0.91992 0.93348 0.87314 0.23292 0.23495 0.12589 1.17421 0.81428 0.72409 0.69461 0.92914 0.87033 0.92415 0.21542 0.14590 0.22816 1.17439 0.81406 0.76682 0.30348 0.85193 0.84075 0.88281 -0.11923 0.01637 -0.00386 1.17439 0.81407 0.76748 0.29025 0.82956 0.92794 0.82013 -0.11154 -0.14790 0.14647 1.17432 0.81408 0.74845 0.54232 0.92952 0.85576 0.85749 0.19494 0.16356 0.18491 1.17431 0.81409 0.74795 0.54207 0.91697 0.91217 0.81530 0.09627 0.20066 0.25706 1.17432 0.81406 0.75191 0.53656 0.88865 0.87598 0.87634 0.01780 0.19310 0.20908 1.17432 0.81407 0.75226 0.53677 0.95637 0.89766 0.78688 0.08201 0.12935 0.20892 1.17439 0.81413 0.75679 0.50092 0.90659 0.85537 0.85931 -0.03127 0.18094 0.18402 1.17439 0.81413 0.75697 0.50097 0.92816 0.91174 0.78106 0.07311 0.05689 0.20111 1.17439 0.81408 0.75542 0.52432 0.92642 0.84302 0.85030 0.13270 0.08730 0.12550 1.17439 0.81408 0.75576 0.52473 0.91903 0.92175 0.77841 -0.03992 0.14772 0.23248 1.17437 0.81416 0.75397 0.51396 0.91898 0.85707 0.85119 0.10744 0.16033 0.10798 1.17437 0.81416 0.75416 0.51650 0.93676 0.89868 0.79136 0.13545 0.01888 0.21844 0.51167 0.22947 0.50116 0.20821 0.50050 0.23187 0.48026 0.16614 0.51837 0.29843 0.51177 0.24562 0.51252 0.23722 0.51391 0.27980 0.51369 0.25909 0.51328 0.25348 0.46697 0.16195 0.47938 0.16528 0.51906 0.24330 0.51965 0.24531 0.50457 0.18899 0.50471 0.18746 0.51924 0.25360 0.51897 0.25241 0.51917 0.25313 0.51858 0.25135 0.52004 0.25001 0.51955 0.24829</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3445 -3.3083 -1.3777</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8276</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.8496 -136.0930 -147.6595</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1927 2.8245 -4.8564</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.6845 5.4410 -6.1255 -1.1927 2.8245 -4.8564</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">102.8451 -12.6482 -1.2300 16.3306 6.7702 -14.0029 19.4273 0.7503 -38.4084 0.4615</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8947.5061 -4057.3533 -964.6998 485.8698 -186.1005 684.2563 449.5728 -23.6070 472.1747 -2119.1896 -1912.9960 -784.8228 50.7146 36.4402 209.0308</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.845935"
                                 y3="-2.901299"
                                 z3="0.350945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.675993"
                                 y3="-0.392226"
                                 z3="1.41628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.772999"
                                 y3="1.250388"
                                 z3="-0.378828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.821382"
                                 y3="1.158633"
                                 z3="-0.12349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.094839"
                                 y3="-0.535511"
                                 z3="0.318727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.367944"
                                 y3="-2.247653"
                                 z3="0.810283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.337772"
                                 y3="-0.613858"
                                 z3="0.772772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.161327"
                                 y3="-1.472706"
                                 z3="2.0688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.63639"
                                 y3="-3.041636"
                                 z3="0.4822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.713377"
                                 y3="0.069336"
                                 z3="0.712856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.876684"
                                 y3="0.101538"
                                 z3="0.190074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.812167"
                                 y3="-3.221226"
                                 z3="-1.046495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.610874"
                                 y3="-4.401374"
                                 z3="1.223517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.968366"
                                 y3="1.951754"
                                 z3="-0.396076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.389747"
                                 y3="-0.06486"
                                 z3="-0.047373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.781368"
                                 y3="3.059348"
                                 z3="-1.270332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.464067"
                                 y3="-0.983922"
                                 z3="0.11319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.26003"
                                 y3="1.69427"
                                 z3="0.140413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.65368"
                                 y3="1.244771"
                                 z3="-0.531369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.865166"
                                 y3="3.894508"
                                 z3="-1.60477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.782104"
                                 y3="-0.602648"
                                 z3="-0.205564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.33594"
                                 y3="2.540493"
                                 z3="-0.206485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.981251"
                                 y3="1.611868"
                                 z3="-0.842553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.152808"
                                 y3="3.640255"
                                 z3="-1.075469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.050455"
                                 y3="0.700863"
                                 z3="-0.685923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.830781"
                                 y3="-1.478856"
                                 z3="2.53114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.011785"
                                 y3="-1.403622"
                                 z3="2.753851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.486841"
                                 y3="-2.451824"
                                 z3="0.863145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.71024"
                                 y3="-3.231762"
                                 z3="-0.573288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.784469"
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                                 z3="-1.260817">
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                           <atom elementType="H"
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                                 x3="-1.790525"
                                 y3="-2.250543"
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.75203"
                                 y3="-5.021789"
                                 z3="0.907882">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.53842"
                                 y3="-4.964443"
                                 z3="1.014882">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.540412"
                                 y3="-4.256068"
                                 z3="2.316605">
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                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.899073"
                                 y3="1.482036"
                                 z3="-0.496065">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.028722"
                                 y3="-1.536997"
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.784746"
                                 y3="3.259404"
                                 z3="-1.682659">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a39"
                                 x3="4.263371"
                                 y3="-1.993515"
                                 z3="0.494047">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
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                                 y3="0.851395"
                                 z3="0.819388">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.827317"
                                 y3="1.943886"
                                 z3="-0.663014">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.704493"
                                 y3="4.743943"
                                 z3="-2.278086">
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                                 id="a43"
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                                 y3="-1.321509"
                                 z3="-0.076083">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.328004"
                                 y3="2.336124"
                                 z3="0.212475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.177364"
                                 y3="2.623993"
                                 z3="-1.214055">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.9959"
                                 y3="4.289635"
                                 z3="-1.33491">
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                           <atom elementType="H"
                                 id="a47"
                                 x3="7.07483"
                                 y3="0.999442"
                                 z3="-0.932565">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 22 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2255999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N2O3/c1-14(2)20(25)13-19(20,17(23)21-15-9-5-3-6-10-15)18(24)22-16-11-7-4-8-12-16/h3-12,14,21-22,25H,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,24,25,20,22,21,23,16,18,17,19,8,9,14,15,10,11,7,6,4,5,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:47OO1O1NNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6s7;s6;s2s4s7;s3s5s7;s9;s9;s4;s5;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s8;s8;s9;s1;s12;s12;s12;s13;s13;s13;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.441754 4.024587 5.769052 6.775813 3.911164 5.968535 7.460389 6.402883 5.873325 7.440567 6.490359 6.301635 2.281950 8.301262 0.000000 6.464811 2.205858 5.322314 2.760222 6.657491 5.083304 4.316132 4.990595 4.784566 2.797583 5.364079 5.172111 5.959793 2.174862 7.888540 3.442856 9.076956 1.091004 8.172988 3.926863 10.333695 2.187805 9.554987 3.455286 10.556724 5.974370 4.504335 3.816159 6.685715 6.247728 5.256132 4.706454 6.913045 6.108818 6.040671 3.790224 6.860200 4.345600 9.121775 0.000000 5.331961 6.329873 2.186761 4.745325 2.765457 5.472596 4.315244 5.297915 6.789082 5.101456 2.815489 6.953434 7.969873 5.801832 2.174949 5.750690 3.442893 7.137107 1.090398 7.034284 3.927451 8.197750 2.186756 8.168855 3.454598 5.089592 6.133472 7.063406 5.592620 7.042002 7.980109 6.304722 7.987495 8.906822 8.148289 3.758611 3.776983 4.903202 4.347893 7.455622 0.000000 9.277280 6.409866 5.988326 4.587247 8.261255 8.339844 7.024854 8.372345 8.515367 5.895950 6.973587 8.278987 10.014054 3.446762 8.856009 2.169237 10.259241 3.931700 8.332942 1.095769 11.084986 3.436327 9.344131 2.182208 10.678974 9.078578 8.388302 7.945381 9.274053 9.064139 8.552795 7.285627 10.688169 10.317757 10.334149 4.656825 8.967200 2.498763 10.796524 5.022576 7.287888 0.000000 5.980940 9.439779 6.375291 8.777815 4.588882 7.083545 7.023893 7.093692 8.431261 8.464420 5.902256 8.677108 8.864004 10.116529 3.446296 10.421257 2.169370 11.271753 3.932664 11.791304 1.095558 12.544566 3.436293 12.795089 2.182292 6.331707 8.119961 9.203566 6.210433 8.178919 9.751650 8.572516 8.288096 9.896815 8.976674 8.015726 4.619875 9.687463 2.496016 11.244296 5.022961 12.157013 0.000000 8.883421 4.714894 7.207823 4.670011 8.899543 7.542592 6.700687 7.482048 7.141729 5.165607 7.543302 7.270621 8.286579 3.435876 10.013338 3.911572 11.291651 2.166491 10.068683 3.434605 12.468595 1.096124 11.381427 2.177302 12.518284 8.436734 6.979002 6.172711 9.008643 8.340213 7.151207 6.694886 9.258184 8.264567 8.414594 5.541191 9.217437 5.008510 11.445623 2.510048 9.205446 4.345492 13.437245 0.000000 7.193007 8.814275 4.688584 7.233191 4.672670 7.653844 6.696857 7.487436 9.022410 7.597471 5.179789 9.113078 10.068650 8.214250 3.433169 7.970829 3.909914 9.579320 2.165624 9.139705 3.434236 10.561805 1.095843 10.380966 2.177071 7.053555 8.382811 9.424368 7.392945 9.003575 10.166736 8.511340 9.905469 11.049246 10.243501 6.224360 5.513399 7.006734 5.007432 9.947431 2.507770 9.193135 4.345340 11.597041 0.000000 10.067887 6.364798 7.481251 5.356987 9.564341 8.888862 7.778238 8.878742 8.720937 6.351714 8.191345 8.602316 10.065169 3.938662 10.426396 3.442527 11.803318 3.453367 10.150431 2.183799 12.803564 2.183664 11.309761 1.095357 12.586307 9.737833 8.600729 7.911524 10.105631 9.560166 8.609505 7.779253 10.919291 10.154489 10.306016 5.879109 10.097471 4.349267 12.168636 4.360961 9.154405 2.519231 13.845284 2.514140 11.297380 0.000000 7.460718 10.125826 6.331088 8.934346 5.359303 8.305182 7.775448 8.214723 9.706557 8.989165 6.362670 9.838990 10.452702 10.102500 3.936514 10.074817 3.441427 11.406714 3.453320 11.336524 2.183201 12.527140 2.183173 12.510374 1.095138 7.558265 9.206396 10.322857 7.651155 9.486057 10.926159 9.464128 10.045009 11.479332 10.601881 8.000410 5.843238 9.173994 4.347105 11.606088 4.359587 11.490236 2.519353 13.517907 2.513718 13.484481 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2883342 0.1288906 0.0943362</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= 279 279 279 279 280 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18915 NPrTT= 96732 LenC2= 15751 LenP2D= 48354.</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= 294 RedAO= T EigKep= 8.56D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 278 278 278 278 279 MxSgAt= 47 MxSgA2= 47.</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">-1108.53517175021</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.47808460950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.057087140714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.89375672951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.415672120008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.91374921539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019992485885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.05511872413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141369508742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.06311989958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008001175443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.06376163895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000641739372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.06400527475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000243635805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.06403307412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027799370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.06404225127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009177147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.06405127379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009022526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.06404794575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003328045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.06405206774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004121992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.06405217715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.06405218144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.06405218151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.06405218162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.06405218157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</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">-1109.06405218</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">1.104602708219e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.868702838130e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.513273610226e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      281480 IEndB=      281480 NGot=   939524096 MDV=   939345987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939345987 LenY=   939259110</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.28980018e-01 -1.30159622e+00 -5.42013037e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018392467 -0.018559444 -0.008157800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049307283 -0.016285477 0.046855480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006678481 0.060486712 -0.037116848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003403671 0.007506032 -0.005967711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005308348 0.001998246 0.002254233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009218550 0.005199146 0.011255997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001900349 0.013191572 -0.000113483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006631449 -0.004891198 0.015583044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012436503 0.009869123 0.011184552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042524533 0.019098459 -0.044791505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017053064 -0.060807181 0.030425122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007214593 0.004615356 -0.004179373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002294415 -0.005602946 0.004209495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019508340 -0.011776313 0.000859353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018412497 -0.010910559 0.007600420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002612966 -0.001354290 0.000423973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002067137 -0.000384005 0.000573432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006504826 -0.009502601 0.012216659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008964520 0.013818708 -0.003059278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000816306 0.007796097 -0.008024301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008555263 -0.007359388 0.001272361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007408968 0.000247741 0.003174702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002653095 0.007038613 -0.003168537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009237095 0.006128071 -0.002285739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010372985 0.003972706 -0.003333559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006672000 -0.000851237 -0.004813070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002411498 0.001466252 -0.008076202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012280434 -0.006683385 -0.006628124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000659084 0.001029565 -0.001088271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006124457 -0.005796219 -0.005379712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002765915 -0.003014068 -0.000493081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000969019 0.004333095 -0.001149407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004828279 -0.002880588 -0.003003368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005003202 -0.001580750 -0.001851066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000827524 0.000330596 0.005107578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002365924 -0.007062386 0.012076331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004704627 0.006606225 -0.005422496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005534349 -0.000312704 -0.002322789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002244838 -0.005735205 0.002651435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001695747 0.002724787 -0.003508111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002760315 -0.004006282 0.000884186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000344006 0.002960460 -0.003082549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003140969 -0.002628759 0.000478359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003316417 -0.000648534 0.002080445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000308320 0.003365202 -0.001228116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004667390 0.003413904 -0.001511389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005218276 0.001436851 -0.001411274</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060807181</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013220065</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">-1109.08374288890</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08376496639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022077487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08376459326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000373123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08376508126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000487992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08376511367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08376512196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08376512226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08376512236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08376512235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1109.08376512</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">1.103558598744e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.814622409938e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.486772866547e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      281480 IEndB=      281480 NGot=   939524096 MDV=   939345987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939345987 LenY=   939259110</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="294">-18.810617 -18.756499 -18.735349 -14.044245 -14.024002 -10.026990 -10.008437 -9.999684 -9.959677 -9.954107 -9.945803 -9.925363 -9.918822 -9.914679 -9.913496 -9.909856 -9.907923 -9.903890 -9.902076 -9.901780 -9.901044 -9.898909 -9.896790 -9.892054 -9.891876 -0.985158 -0.967701 -0.947372 -0.871971 -0.851179 -0.807949 -0.774676 -0.762650 -0.729045 -0.687753 -0.681108 -0.677886 -0.668696 -0.632617 -0.622354 -0.591016 -0.579426 -0.565665 -0.558063 -0.545236 -0.540354 -0.520091 -0.508842 -0.497797 -0.482926 -0.473748 -0.457600 -0.449697 -0.440026 -0.429994 -0.418073 -0.404027 -0.399698 -0.396345 -0.392538 -0.390343 -0.381753 -0.379314 -0.377652 -0.372840 -0.368949 -0.365720 -0.359420 -0.351732 -0.345858 -0.337162 -0.333052 -0.326350 -0.322101 -0.313996 -0.312635 -0.307910 -0.303373 -0.299140 -0.294959 -0.287632 -0.278353 -0.262018 -0.240351 -0.231414 -0.225298 -0.219329 -0.208065 -0.203463 -0.188102 -0.067389 -0.053306 -0.042426 -0.030454 -0.015864 -0.000218 0.007842 0.072386 0.073716 0.080865 0.086018 0.098071 0.101092 0.102549 0.105874 0.111214 0.113768 0.114862 0.124387 0.126526 0.129646 0.133491 0.135664 0.138480 0.143044 0.145446 0.153775 0.159937 0.161975 0.164431 0.169878 0.176969 0.182020 0.185076 0.191755 0.194343 0.203347 0.207131 0.212216 0.219440 0.226485 0.227378 0.236512 0.241484 0.246100 0.257781 0.261444 0.264349 0.265663 0.274341 0.281399 0.285638 0.288846 0.292974 0.294208 0.297543 0.301225 0.305304 0.311890 0.312854 0.324868 0.326393 0.332022 0.338099 0.338635 0.345587 0.352455 0.355254 0.358951 0.363140 0.366364 0.372050 0.375117 0.376104 0.378522 0.385288 0.389254 0.393789 0.399049 0.402369 0.405065 0.409745 0.412554 0.418693 0.420995 0.423311 0.430056 0.432994 0.440764 0.442607 0.446444 0.454640 0.466720 0.474323 0.476058 0.479617 0.485898 0.495489 0.501215 0.503265 0.519786 0.542285 0.563008 0.573821 0.586046 0.596247 0.601697 0.608903 0.614932 0.619617 0.628315 0.634051 0.634305 0.649226 0.656176 0.665432 0.670468 0.682722 0.698939 0.708723 0.717319 0.756219 0.778848 0.812218 0.823422 0.827318 0.836960 0.866438 0.878898 0.883674 0.899351 0.903426 0.908203 0.917769 0.923389 0.926394 0.940391 0.946298 0.952693 0.966816 0.978652 0.984136 0.996412 1.022790 1.025729 1.033318 1.049118 1.052928 1.058903 1.073158 1.087653 1.104923 1.109040 1.122256 1.128671 1.138261 1.161564 1.171874 1.177283 1.200961 1.209666 1.215085 1.235697 1.245096 1.269847 1.277796 1.300225 1.312980 1.324390 1.369920 1.379343 1.391020 1.448624 1.486020 1.499104 1.506336 1.715067 1.732911 1.780911 22.289021 22.305634 22.397899 22.511787 22.539933 22.551817 22.556396 22.559250 22.565309 22.578153 22.612801 22.628869 22.638036 22.640977 22.670206 22.677825 22.682227 22.691251 22.766564 22.777923 31.520153 31.543965 41.504891 41.553103 41.593503</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="294">29.117151 29.117121 29.116999 22.043269 22.043199 15.957275 15.956789 15.959437 15.957057 15.955463 15.957099 15.954470 15.957740 15.954675 15.956084 15.955784 15.956178 15.954524 15.956823 15.955875 15.954874 15.955844 15.956232 15.956826 15.954536 2.456585 2.449574 2.457635 2.089487 2.130160 1.646741 1.555906 1.553762 1.396524 1.692174 1.607687 1.675648 1.607081 1.467692 1.600431 1.670683 1.516315 1.444085 1.502593 1.528176 1.563567 1.590856 1.551704 1.374945 1.436547 1.323401 1.308230 1.358535 1.403608 1.387207 1.361672 1.309398 1.342421 1.269426 1.374834 1.478344 1.320577 1.250042 1.334455 1.542335 1.536560 1.276990 1.440737 1.692356 1.630328 1.201111 1.299828 1.402815 1.343959 1.396931 1.392026 1.395216 1.412299 1.610980 1.406313 1.567524 1.538293 1.556853 2.060912 1.177978 2.319824 1.138819 2.351475 1.556789 1.580023 1.899148 1.844765 1.375412 1.373195 1.757107 1.798340 1.576922 1.457919 1.884449 1.488091 1.404518 1.610206 1.633581 1.309724 1.333612 1.630584 1.359800 1.118108 1.719445 1.412947 1.251912 1.286568 1.623969 1.160323 1.349732 1.213545 1.603953 1.025780 1.321084 1.417781 1.388212 1.430445 1.383579 1.313242 1.504059 1.901102 1.270547 1.448895 1.837955 1.381625 1.321174 1.215717 1.523525 1.716287 1.365373 1.466005 1.599172 1.455052 1.411347 1.418960 1.364930 1.831845 1.475140 1.665040 1.411252 1.508513 1.514237 1.851907 2.152482 1.469245 1.484500 1.312824 1.297049 1.842316 1.378767 1.592013 2.010474 1.834165 1.767085 1.598865 1.760042 1.665779 1.777420 1.616472 1.673672 1.633350 1.825871 1.784764 1.908131 1.738363 1.922726 1.962061 1.924172 2.060221 2.145499 2.054937 2.265602 2.248592 2.266244 2.197236 2.417709 2.382602 1.824964 2.099183 1.677312 1.965804 2.182077 2.490355 2.356896 2.013065 2.325514 1.897512 1.961522 2.088543 2.012048 2.107341 2.132756 2.551519 1.930613 2.917433 2.784212 2.125292 2.596255 2.264446 1.979671 2.000211 2.162195 2.322996 2.272771 2.975064 2.896285 2.338462 2.596486 2.671859 2.688048 2.398378 2.939834 2.608532 2.771162 3.146593 2.802542 2.873625 2.826819 2.913702 2.890299 2.887619 2.881712 2.965593 2.934258 3.015037 2.954602 2.856317 2.894910 2.846828 2.885153 2.961901 2.827608 2.767436 2.978263 2.856898 2.737005 2.683659 2.782244 2.634606 2.697482 2.683412 2.685386 2.656258 2.945353 2.619443 2.704510 2.827322 2.920904 2.930700 2.881238 2.935364 2.799333 2.800677 2.805868 3.044784 2.886955 2.978092 3.650817 3.541034 3.349405 3.353506 5.079027 5.135682 5.230505 57.411018 57.410234 57.415437 57.410079 57.406787 57.404567 57.405160 57.407581 57.406201 57.405480 57.388854 57.391845 57.396758 57.392033 57.393110 57.381123 57.393310 57.394299 57.381373 57.381183 80.071941 80.072006 105.844670 105.844048 105.842330</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.103558598744D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8948.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-17T03:15:19.000+02:00</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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.458958 -0.258067 -0.295646 -0.485777 -0.480208 0.308460 -0.149257 -0.616973 -0.162315 0.169769 0.214671 -0.731205 -0.720288 0.472481 0.489153 -0.465353 -0.476871 -0.337806 -0.338617 -0.201187 -0.198528 -0.233431 -0.228427 -0.259444 -0.258740 0.258863 0.290624 0.267631 0.353604 0.183198 0.242611 0.250253 0.206289 0.227222 0.233243 0.371085 0.355336 0.237642 0.235040 0.306441 0.307833 0.227157 0.228624 0.227692 0.230070 0.229945 0.232160</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-10.02699 -10.00844 -9.99968 -9.95968 -9.95411 -9.94580 -9.92536 -9.91882 -9.91468 -9.91350 -9.90986 -9.90792 -9.90389 -9.90208 -9.90178 -9.90104 -9.89891 -9.89679 -9.89205 -9.89188 -0.98516 -0.96770 -0.94737 -0.87197 -0.85118 -0.80795 -0.77468 -0.76265 -0.72905 -0.68775 -0.68111 -0.67789 -0.66870 -0.63262 -0.62235 -0.59102 -0.57943 -0.56567 -0.55806 -0.54524 -0.54035 -0.52009 -0.50884 -0.49780 -0.48293 -0.47375 -0.45760 -0.44970 -0.44003 -0.42999 -0.41807 -0.40403 -0.39970 -0.39635 -0.39254 -0.39034 -0.38175 -0.37931 -0.37765 -0.37284 -0.36895 -0.36572 -0.35942 -0.35173 -0.34586 -0.33716 -0.33305 -0.32635 -0.32210 -0.31400 -0.31263 -0.30791 -0.30337 -0.29914 -0.29496 -0.28763 -0.27835 -0.26202 -0.24035 -0.23141 -0.22530 -0.21933 -0.20806 -0.20346 -0.18810</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="204">-0.06739 -0.05331 -0.04243 -0.03045 -0.01586 -0.00022 0.00784 0.07239 0.07372 0.08087 0.08602 0.09807 0.10109 0.10255 0.10587 0.11121 0.11377 0.11486 0.12439 0.12653 0.12965 0.13349 0.13566 0.13848 0.14304 0.14545 0.15378 0.15994 0.16197 0.16443 0.16988 0.17697 0.18202 0.18508 0.19175 0.19434 0.20335 0.20713 0.21222 0.21944 0.22648 0.22738 0.23651 0.24148 0.24610 0.25778 0.26144 0.26435 0.26566 0.27434 0.28140 0.28564 0.28885 0.29297 0.29421 0.29754 0.30123 0.30530 0.31189 0.31285 0.32487 0.32639 0.33202 0.33810 0.33864 0.34559 0.35245 0.35525 0.35895 0.36314 0.36636 0.37205 0.37512 0.37610 0.37852 0.38529 0.38925 0.39379 0.39905 0.40237 0.40507 0.40975 0.41255 0.41869 0.42099 0.42331 0.43006 0.43299 0.44076 0.44261 0.44644 0.45464 0.46672 0.47432 0.47606 0.47962 0.48590 0.49549 0.50121 0.50326 0.51979 0.54228 0.56301 0.57382 0.58605 0.59625 0.60170 0.60890 0.61493 0.61962 0.62832 0.63405 0.63431 0.64923 0.65618 0.66543 0.67047 0.68272 0.69894 0.70872 0.71732 0.75622 0.77885 0.81222 0.82342 0.82732 0.83696 0.86644 0.87890 0.88367 0.89935 0.90343 0.90820 0.91777 0.92339 0.92639 0.94039 0.94630 0.95269 0.96682 0.97865 0.98414 0.99641 1.02279 1.02573 1.03332 1.04912 1.05293 1.05890 1.07316 1.08765 1.10492 1.10904 1.12226 1.12867 1.13826 1.16156 1.17187 1.17728 1.20096 1.20967 1.21508 1.23570 1.24510 1.26985 1.27780 1.30023 1.31298 1.32439 1.36992 1.37934 1.39102 1.44862 1.48602 1.49910 1.50634 1.71507 1.73291 1.78091 22.28902 22.30563 22.39790 22.51179 22.53993 22.55182 22.55640 22.55925 22.56531 22.57815 22.61280 22.62887 22.63804 22.64098 22.67021 22.67782 22.68223 22.69125 22.76656 22.77792 31.52015 31.54397 41.50489 41.55310 41.59350</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="294">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="294">-18.81062 -18.75650 -18.73535 -14.04424 -14.02400 -10.02699 -10.00844 -9.99968 -9.95968 -9.95411 -9.94580 -9.92536 -9.91882 -9.91468 -9.91350 -9.90986 -9.90792 -9.90389 -9.90208 -9.90178 -9.90104 -9.89891 -9.89679 -9.89205 -9.89188 -0.98516 -0.96770 -0.94737 -0.87197 -0.85118 -0.80795 -0.77468 -0.76265 -0.72905 -0.68775 -0.68111 -0.67789 -0.66870 -0.63262 -0.62235 -0.59102 -0.57943 -0.56567 -0.55806 -0.54524 -0.54035 -0.52009 -0.50884 -0.49780 -0.48293 -0.47375 -0.45760 -0.44970 -0.44003 -0.42999 -0.41807 -0.40403 -0.39970 -0.39635 -0.39254 -0.39034 -0.38175 -0.37931 -0.37765 -0.37284 -0.36895 -0.36572 -0.35942 -0.35173 -0.34586 -0.33716 -0.33305 -0.32635 -0.32210 -0.31400 -0.31263 -0.30791 -0.30337 -0.29914 -0.29496 -0.28763 -0.27835 -0.26202 -0.24035 -0.23141 -0.22530 -0.21933 -0.20806 -0.20346 -0.18810 -0.06739 -0.05331 -0.04243 -0.03045 -0.01586 -0.00022 0.00784 0.07239 0.07372 0.08087 0.08602 0.09807 0.10109 0.10255 0.10587 0.11121 0.11377 0.11486 0.12439 0.12653 0.12965 0.13349 0.13566 0.13848 0.14304 0.14545 0.15378 0.15994 0.16197 0.16443 0.16988 0.17697 0.18202 0.18508 0.19175 0.19434 0.20335 0.20713 0.21222 0.21944 0.22648 0.22738 0.23651 0.24148 0.24610 0.25778 0.26144 0.26435 0.26566 0.27434 0.28140 0.28564 0.28885 0.29297 0.29421 0.29754 0.30123 0.30530 0.31189 0.31285 0.32487 0.32639 0.33202 0.33810 0.33864 0.34559 0.35245 0.35525 0.35895 0.36314 0.36636 0.37205 0.37512 0.37610 0.37852 0.38529 0.38925 0.39379 0.39905 0.40237 0.40507 0.40975 0.41255 0.41869 0.42099 0.42331 0.43006 0.43299 0.44076 0.44261 0.44644 0.45464 0.46672 0.47432 0.47606 0.47962 0.48590 0.49549 0.50121 0.50326 0.51979 0.54228 0.56301 0.57382 0.58605 0.59625 0.60170 0.60890 0.61493 0.61962 0.62832 0.63405 0.63431 0.64923 0.65618 0.66543 0.67047 0.68272 0.69894 0.70872 0.71732 0.75622 0.77885 0.81222 0.82342 0.82732 0.83696 0.86644 0.87890 0.88367 0.89935 0.90343 0.90820 0.91777 0.92339 0.92639 0.94039 0.94630 0.95269 0.96682 0.97865 0.98414 0.99641 1.02279 1.02573 1.03332 1.04912 1.05293 1.05890 1.07316 1.08765 1.10492 1.10904 1.12226 1.12867 1.13826 1.16156 1.17187 1.17728 1.20096 1.20967 1.21508 1.23570 1.24510 1.26985 1.27780 1.30023 1.31298 1.32439 1.36992 1.37934 1.39102 1.44862 1.48602 1.49910 1.50634 1.71507 1.73291 1.78091 22.28902 22.30563 22.39790 22.51179 22.53993 22.55182 22.55640 22.55925 22.56531 22.57815 22.61280 22.62887 22.63804 22.64098 22.67021 22.67782 22.68223 22.69125 22.76656 22.77792 31.52015 31.54397 41.50489 41.55310 41.59350</array>
                        <matrix cols="294"
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                           <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>
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                           <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">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">47  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="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="294">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="294">1.13229 0.85949 0.93867 0.92309 1.12224 1.24237 1.09119 0.39763 0.46351 0.31506 1.13248 0.85921 0.96582 0.87515 1.13769 1.18156 1.06839 0.30939 0.40910 0.36134 1.13246 0.85926 0.96112 0.88611 1.29886 1.03499 1.06099 0.46697 0.26112 0.38204 1.15914 0.83103 0.82405 0.76681 1.02365 1.02336 1.07637 0.21702 0.21246 0.33169 1.15912 0.83105 0.82230 0.76936 0.96402 1.03503 1.12912 0.09753 0.22841 0.42828 1.17449 0.81390 0.75105 0.45524 0.79421 0.78880 0.91377 -0.00129 -0.04801 0.04969 1.17426 0.81385 0.71517 0.65008 0.87984 0.83352 0.89819 0.08181 0.00303 0.11239 1.17422 0.81418 0.73482 0.64964 0.98067 0.86049 0.84760 0.31416 0.13736 0.08975 1.17428 0.81409 0.72076 0.59700 0.89141 0.87784 0.86413 0.16513 0.04483 0.01026 1.17450 0.81393 0.78078 0.28245 0.87844 0.82295 0.78869 0.07207 0.09978 0.12031 1.17452 0.81394 0.78220 0.27804 0.87567 0.83099 0.77513 0.08513 0.03926 0.13113 1.17425 0.81431 0.72260 0.70774 0.91417 0.92355 0.86749 0.23967 0.23127 0.13435 1.17425 0.81431 0.72340 0.70332 0.92443 0.86912 0.91081 0.21374 0.16345 0.21024 1.17440 0.81411 0.76606 0.31467 0.86299 0.85271 0.85304 -0.13068 -0.02292 0.05616 1.17440 0.81411 0.76645 0.30280 0.82364 0.92934 0.81719 -0.11183 -0.14413 0.15390 1.17435 0.81409 0.74838 0.55764 0.93041 0.86293 0.83051 0.19057 0.13918 0.20221 1.17435 0.81410 0.74762 0.55837 0.91209 0.90776 0.80595 0.09087 0.19395 0.25701 1.17436 0.81408 0.75252 0.54546 0.88554 0.89689 0.84063 0.02900 0.19053 0.22035 1.17436 0.81408 0.75309 0.54655 0.94877 0.89708 0.77749 0.08158 0.13560 0.21598 1.17442 0.81415 0.75637 0.51395 0.90539 0.87327 0.82507 -0.03695 0.16890 0.20409 1.17442 0.81415 0.75665 0.51451 0.92129 0.90971 0.77276 0.06447 0.05728 0.21206 1.17442 0.81412 0.75544 0.53216 0.92828 0.85759 0.81591 0.13213 0.05106 0.15564 1.17442 0.81411 0.75595 0.53334 0.91064 0.92078 0.76999 -0.04128 0.13753 0.23643 1.17440 0.81419 0.75368 0.52842 0.91623 0.86941 0.82147 0.08822 0.13351 0.15747 1.17441 0.81418 0.75422 0.53105 0.93255 0.89328 0.78075 0.13450 0.01514 0.22475 0.50872 0.21785 0.50237 0.19581 0.50677 0.20790 0.47873 0.15951 0.51194 0.30727 0.50937 0.24789 0.50935 0.24885 0.51003 0.28076 0.51049 0.26731 0.51055 0.25987 0.46203 0.15374 0.47398 0.15408 0.51518 0.24794 0.51549 0.25374 0.50708 0.18972 0.50695 0.18387 0.51620 0.25981 0.51589 0.25711 0.51619 0.26099 0.51567 0.25737 0.51600 0.25795 0.51559 0.25454</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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.485540 -0.300119 -0.343912 -0.465573 -0.464222 0.308152 -0.162138 -0.602901 -0.159738 0.166106 0.214005 -0.729396 -0.707074 0.459472 0.474136 -0.450284 -0.462064 -0.349356 -0.344600 -0.198677 -0.197297 -0.216742 -0.211923 -0.256997 -0.254839 0.273429 0.301817 0.285325 0.361754 0.180796 0.242742 0.241797 0.209205 0.222201 0.229580 0.384231 0.371936 0.236877 0.230771 0.303195 0.309184 0.223989 0.226996 0.222826 0.226953 0.226050 0.229869</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.21359086e-01 -1.30030239e+00 -4.98421201e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0877 -3.3050 -1.2669</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1093</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.7237 -134.7155 -149.8911</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3045 2.3511 -3.4670</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.0531 7.0612 -8.1143 -1.3045 2.3511 -3.4670</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">126.1556 -14.5192 10.7866 16.5779 8.8255 -18.8794 24.8339 -4.5147 -41.1210 1.7075</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8831.8842 -4441.2280 -907.7192 557.4753 -117.0545 726.6704 450.2133 10.8172 514.1416 -2178.5417 -1933.1135 -868.1406 64.0607 56.7407 246.9560</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">-1109.0837651</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.62E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.993E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.7829591,5.2498578,-6.0328169,-0.969858,1.7479888,-2.5776336</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H22N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8213591 -1.3003024 -0.4984212</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
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                  <scalar units="unit:dalton">316.2255999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H22N2O3/c1-14(2)20(25)13-19(20,17(23)21-15-9-5-3-6-10-15)18(24)22-16-11-7-4-8-12-16/h3-12,14,21-22,25H,13H2,1-2H3">
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      </module>
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182507</scalar>
               </parameter>
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H22N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <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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                        z3="0.77277"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.16133"
                        y3="-1.47271"
                        z3="2.0688"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.63639"
                        y3="-3.04164"
                        z3="0.4822"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.71338"
                        y3="0.06934"
                        z3="0.71286"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.87668"
                        y3="0.10154"
                        z3="0.19007"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.81217"
                        y3="-3.22123"
                        z3="-1.04649"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.61087"
                        y3="-4.40137"
                        z3="1.22352"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.96837"
                        y3="1.95175"
                        z3="-0.39608"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.38975"
                        y3="-0.06486"
                        z3="-0.04737"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.78137"
                        y3="3.05935"
                        z3="-1.27033"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.46407"
                        y3="-0.98392"
                        z3="0.11319"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.26003"
                        y3="1.69427"
                        z3="0.14041"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.65368"
                        y3="1.24477"
                        z3="-0.53137"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.86517"
                        y3="3.89451"
                        z3="-1.60477"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.7821"
                        y3="-0.60265"
                        z3="-0.20556"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.33594"
                        y3="2.54049"
                        z3="-0.20649"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.98125"
                        y3="1.61187"
                        z3="-0.84255"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.15281"
                        y3="3.64026"
                        z3="-1.07547"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.05046"
                        y3="0.70086"
                        z3="-0.68592"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.83078"
                        y3="-1.47886"
                        z3="2.53114"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.01178"
                        y3="-1.40362"
                        z3="2.75385"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.48684"
                        y3="-2.45182"
                        z3="0.86315"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.71024"
                        y3="-3.23176"
                        z3="-0.57329"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.03881"
                        y3="-3.88348"
                        z3="-1.49049"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.78447"
                        y3="-3.69816"
                        z3="-1.26082"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.79053"
                        y3="-2.25054"
                        z3="-1.57506"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.75203"
                        y3="-5.02179"
                        z3="0.90788"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.53842"
                        y3="-4.96444"
                        z3="1.01488"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.54041"
                        y3="-4.25607"
                        z3="2.31661"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.89907"
                        y3="1.48204"
                        z3="-0.49607"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.02872"
                        y3="-1.5370"
                        z3="0.56633"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.78475"
                        y3="3.2594"
                        z3="-1.68266"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.26337"
                        y3="-1.99352"
                        z3="0.49405"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.39731"
                        y3="0.8514"
                        z3="0.81939"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.82732"
                        y3="1.94389"
                        z3="-0.66301"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.70449"
                        y3="4.74394"
                        z3="-2.27809"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.59863"
                        y3="-1.32151"
                        z3="-0.07608"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.3280"
                        y3="2.33612"
                        z3="0.21248"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.17736"
                        y3="2.62399"
                        z3="-1.21406"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.9959"
                        y3="4.28964"
                        z3="-1.33491"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.07483"
                        y3="0.99944"
                        z3="-0.93257"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
               </bondArray>
               <formula concise="C 20 H 22 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2255999999998</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/C20H22N2O3/c1-14(2)20(25)13-19(20,17(23)21-15-9-5-3-6-10-15)18(24)22-16-11-7-4-8-12-16/h3-12,14,21-22,25H,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,24,25,20,22,21,23,16,18,17,19,8,9,14,15,10,11,7,6,4,5,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:47OO1O1NNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6s7;s6;s2s4s7;s3s5s7;s9;s9;s4;s5;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s8;s8;s9;s1;s12;s12;s12;s13;s13;s13;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/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-7715.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=000182507-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000182507</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000336 0.000074 0.101006 0.025238</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">-1.714108e-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">2115.2071467605</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">688</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="0.845935"
                                 y3="-2.901299"
                                 z3="0.350945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.675993"
                                 y3="-0.392226"
                                 z3="1.41628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.772999"
                                 y3="1.250388"
                                 z3="-0.378828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.821382"
                                 y3="1.158633"
                                 z3="-0.12349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.094839"
                                 y3="-0.535511"
                                 z3="0.318727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.367944"
                                 y3="-2.247653"
                                 z3="0.810283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.337772"
                                 y3="-0.613858"
                                 z3="0.772772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.161327"
                                 y3="-1.472706"
                                 z3="2.0688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.63639"
                                 y3="-3.041636"
                                 z3="0.4822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.713377"
                                 y3="0.069336"
                                 z3="0.712856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.876684"
                                 y3="0.101538"
                                 z3="0.190074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.812167"
                                 y3="-3.221226"
                                 z3="-1.046495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
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                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
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                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
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                           <bond atomRefs2="a12 a31" order="S"/>
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                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
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                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
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                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 22 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2255999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N2O3/c1-14(2)20(25)13-19(20,17(23)21-15-9-5-3-6-10-15)18(24)22-16-11-7-4-8-12-16/h3-12,14,21-22,25H,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,24,25,20,22,21,23,16,18,17,19,8,9,14,15,10,11,7,6,4,5,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:47OO1O1NNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6s7;s6;s2s4s7;s3s5s7;s9;s9;s4;s5;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s8;s8;s9;s1;s12;s12;s12;s13;s13;s13;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.413386 11.588998 0.000000 2.603233 3.836814 3.989991 4.586652 2.717078 2.233683 2.281577 1.094566 3.567544 3.489383 2.824950 4.777081 4.026496 5.896711 3.898259 6.934991 4.392290 6.457605 4.976531 8.248073 5.724761 7.853547 6.177441 8.661193 6.507355 0.000000 3.386461 2.362542 4.476930 3.936964 4.041603 2.214583 2.236670 1.094233 2.869428 2.612948 3.522041 4.287998 3.418676 5.000880 5.386337 6.264469 6.093783 5.194044 6.290725 7.430312 7.453632 6.558807 7.612081 7.566535 8.132413 1.857501 0.000000 3.401731 2.140953 5.086790 3.801537 4.996042 2.129367 2.829273 2.796478 1.102844 2.641416 4.276211 2.166539 2.167471 4.605323 6.407880 5.917051 7.143689 4.566907 7.301745 6.947396 8.540319 5.846769 8.671528 6.926690 9.231710 3.838683 2.617114 0.000000 0.990871 4.846434 4.486805 5.087927 3.159521 2.011273 3.124680 3.291586 2.580092 4.292474 3.423640 2.566432 3.159758 6.358646 4.181580 7.228780 4.428911 7.034113 5.357700 8.531238 5.724619 8.367184 6.463342 9.047217 6.632957 3.567167 4.168611 3.590678 0.000000 2.812079 4.828924 5.556529 5.282423 4.929693 2.901640 4.037846 4.387517 2.226498 4.575424 4.730089 1.110763 2.821575 6.242666 6.022998 7.161553 6.423458 6.644351 7.016999 8.276379 7.677219 7.834630 8.176781 8.585093 8.480633 5.044902 4.915771 3.112236 2.079699 0.000000 4.051245 4.255324 6.158048 5.080299 6.025357 3.497571 4.431106 4.787468 2.187970 4.385956 5.472366 1.103978 2.836152 5.718660 7.265963 6.757510 7.861058 5.763590 8.149501 7.676897 9.169618 6.822195 9.416884 7.713342 9.886240 5.689838 4.952257 2.480552 3.592104 1.770433 0.000000 3.329246 3.631182 4.501015 3.705465 4.650140 2.777334 3.209598 4.066571 2.209499 3.259191 3.970135 1.105473 3.534169 4.520686 5.826340 5.410136 6.601092 4.960124 6.553310 6.485882 7.869928 6.115307 7.830181 6.801179 8.425101 4.932300 4.479189 2.543657 2.867081 1.799643 1.783886 0.000000 2.712959 5.039142 6.581910 6.356482 5.345882 2.802299 4.429415 3.780562 2.210046 5.184764 5.423692 2.861033 1.105510 7.432547 6.529776 8.612062 6.644063 7.615807 7.794325 9.772686 7.966397 8.913033 8.940914 9.916226 9.031210 4.206261 4.070161 3.101014 2.745231 2.670235 3.253624 3.863063 0.000000 4.018860 4.591864 7.178583 6.269138 6.447260 3.483357 4.881502 4.353567 2.189656 5.109877 6.165015 2.795626 1.104951 7.071735 7.763856 8.346403 8.105086 6.933044 8.904343 9.332944 9.473429 8.101970 10.160875 9.232845 10.428672 5.079357 4.246654 2.517725 4.009770 3.113549 2.615881 3.825229 1.790510 0.000000 3.375481 4.126670 6.552731 5.945754 5.572173 2.770815 4.134665 3.116149 2.202067 4.616389 5.417861 3.529191 1.104953 6.923492 6.889201 8.241444 7.184410 6.894828 8.083859 9.338820 8.563180 8.183230 9.324432 9.322419 9.550267 3.658072 2.933782 2.502713 3.803435 3.858026 3.828432 4.385169 1.786722 1.786700 0.000000 4.793340 3.213622 1.692108 1.045971 3.701066 3.987383 2.513519 3.981621 4.686603 2.029853 2.351568 4.822591 6.170748 2.124290 4.581287 2.574963 5.934257 3.427270 4.559068 3.980823 7.004886 4.570555 5.891954 4.804985 6.995871 4.574194 4.347606 4.454628 4.981540 5.458676 5.565424 3.986358 6.655256 6.821108 6.422481 0.000000 1.818433 4.916020 3.199951 4.750324 1.033758 2.511683 2.548548 2.656662 3.962835 4.074933 2.038028 4.493359 4.677949 6.169968 2.096715 6.901934 2.538136 7.083142 3.403480 8.303786 3.944200 8.453486 4.540676 9.004101 4.769749 2.301935 3.748026 4.616851 2.430918 4.375638 5.583538 4.436366 4.471355 5.727772 4.816172 4.337653 0.000000 7.000735 4.871565 3.504023 2.616408 5.784298 6.208846 4.808850 6.253143 6.664213 3.990002 4.534584 6.511837 8.195341 2.183163 6.363982 1.096946 7.763926 3.449676 5.912757 2.176596 8.622904 3.912404 7.014190 3.443482 8.302409 6.859168 6.482584 6.292232 7.042080 7.184298 7.041663 5.511001 8.738167 8.687716 8.516815 2.313322 6.527325 0.000000 3.538844 7.181185 4.844328 6.880524 2.618978 4.649050 4.811617 4.725362 5.992151 6.326512 3.993907 6.386917 6.390357 8.285861 2.185421 8.847192 1.097547 9.293717 3.451043 10.254119 2.174975 10.639302 3.911603 11.084547 3.441754 4.024586 5.769052 6.775813 3.911163 5.968535 7.460388 6.402882 5.873325 7.440567 6.490359 6.301635 2.281949 8.301261 0.000000 6.464811 2.205858 5.322314 2.760222 6.657491 5.083304 4.316132 4.990595 4.784566 2.797582 5.364079 5.172111 5.959793 2.174862 7.888540 3.442856 9.076956 1.091005 8.172989 3.926864 10.333695 2.187805 9.554988 3.455286 10.556725 5.974371 4.504335 3.816159 6.685716 6.247728 5.256131 4.706454 6.913045 6.108819 6.040671 3.790223 6.860201 4.345600 9.121775 0.000000 5.331961 6.329874 2.186761 4.745325 2.765456 5.472595 4.315243 5.297915 6.789081 5.101456 2.815488 6.953435 7.969872 5.801832 2.174949 5.750690 3.442892 7.137107 1.090398 7.034285 3.927450 8.197751 2.186756 8.168854 3.454598 5.089591 6.133472 7.063406 5.592620 7.042002 7.980109 6.304722 7.987494 8.906822 8.148289 3.758611 3.776983 4.903202 4.347892 7.455622 0.000000 9.277280 6.409866 5.988325 4.587247 8.261254 8.339844 7.024854 8.372345 8.515367 5.895950 6.973587 8.278987 10.014054 3.446761 8.856010 2.169237 10.259240 3.931700 8.332943 1.095769 11.084986 3.436327 9.344132 2.182208 10.678974 9.078579 8.388303 7.945381 9.274054 9.064139 8.552795 7.285627 10.688169 10.317758 10.334149 4.656825 8.967201 2.498763 10.796523 5.022576 7.287888 0.000000 5.980940 9.439780 6.375292 8.777815 4.588883 7.083545 7.023893 7.093692 8.431260 8.464421 5.902256 8.677109 8.864004 10.116529 3.446296 10.421257 2.169371 11.271752 3.932663 11.791304 1.095559 12.544566 3.436293 12.795088 2.182291 6.331707 8.119961 9.203566 6.210433 8.178920 9.751650 8.572516 8.288096 9.896815 8.976674 8.015727 4.619874 9.687462 2.496016 11.244297 5.022960 12.157013 0.000000 8.883421 4.714894 7.207823 4.670011 8.899543 7.542592 6.700687 7.482047 7.141729 5.165607 7.543302 7.270621 8.286580 3.435876 10.013338 3.911572 11.291650 2.166492 10.068683 3.434605 12.468595 1.096123 11.381427 2.177302 12.518284 8.436734 6.979003 6.172710 9.008643 8.340213 7.151206 6.694886 9.258183 8.264568 8.414594 5.541190 9.217437 5.008510 11.445623 2.510048 9.205446 4.345492 13.437245 0.000000 7.193007 8.814276 4.688585 7.233191 4.672670 7.653843 6.696856 7.487436 9.022410 7.597471 5.179788 9.113079 10.068650 8.214251 3.433169 7.970829 3.909913 9.579320 2.165624 9.139705 3.434236 10.561805 1.095843 10.380966 2.177071 7.053555 8.382811 9.424368 7.392946 9.003576 10.166736 8.511339 9.905469 11.049246 10.243501 6.224360 5.513399 7.006733 5.007432 9.947432 2.507770 9.193135 4.345340 11.597041 0.000000 10.067887 6.364798 7.481250 5.356987 9.564340 8.888862 7.778238 8.878742 8.720937 6.351714 8.191346 8.602316 10.065170 3.938662 10.426397 3.442527 11.803318 3.453367 10.150432 2.183799 12.803563 2.183664 11.309761 1.095358 12.586308 9.737834 8.600729 7.911524 10.105632 9.560166 8.609505 7.779253 10.919291 10.154489 10.306016 5.879109 10.097471 4.349267 12.168636 4.360961 9.154406 2.519231 13.845284 2.514140 11.297380 0.000000 7.460718 10.125826 6.331088 8.934346 5.359302 8.305181 7.775447 8.214723 9.706556 8.989165 6.362670 9.838991 10.452701 10.102500 3.936514 10.074817 3.441427 11.406714 3.453319 11.336524 2.183200 12.527140 2.183172 12.510374 1.095137 7.558264 9.206396 10.322856 7.651155 9.486057 10.926159 9.464128 10.045009 11.479331 10.601881 8.000410 5.843238 9.173993 4.347104 11.606088 4.359587 11.490236 2.519352 13.517906 2.513718 13.484481 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H22N2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.734629"
                                 y3="2.502091"
                                 z3="0.416969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.284141"
                                 y3="1.367794"
                                 z3="-1.131328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.573745"
                                 y3="-1.528482"
                                 z3="-0.008735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.901197"
                                 y3="-0.710929"
                                 z3="-0.112171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.330083"
                                 y3="-0.018809"
                                 z3="-0.252545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.406488"
                                 y3="2.332182"
                                 z3="-0.14776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.013429"
                                 y3="0.799576"
                                 z3="-0.557917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.441146"
                                 y3="1.906602"
                                 z3="-1.577718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.623003"
                                 y3="3.3020"
                                 z3="0.440971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.492912"
                                 y3="0.50098"
                                 z3="-0.624311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.985798"
                                 y3="-0.3337"
                                 z3="-0.247408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.788833"
                                 y3="3.093594"
                                 z3="1.967118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.227306"
                                 y3="4.759586"
                                 z3="0.097525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.220965"
                                 y3="-1.2282"
                                 z3="-0.014396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.449245"
                                 y3="-0.886259"
                                 z3="-0.087211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.350101"
                                 y3="-2.542799"
                                 z3="0.515895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.728195"
                                 y3="-0.264444"
                                 z3="-0.039745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.387223"
                                 y3="-0.512406"
                                 z3="-0.401689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.353146"
                                 y3="-2.300635"
                                 z3="0.009498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.621394"
                                 y3="-3.132159"
                                 z3="0.658823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.894046"
                                 y3="-1.041941"
                                 z3="0.103374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.654094"
                                 y3="-1.117456"
                                 z3="-0.250152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.53207"
                                 y3="-3.065345"
                                 z3="0.148771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.784799"
                                 y3="-2.42236"
                                 z3="0.277378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.803893"
                                 y3="-2.450773"
                                 z3="0.198054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.413726"
                                 y3="1.785962"
                                 z3="-2.065168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.379059"
                                 y3="2.247802"
                                 z3="-2.216618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.585861"
                                 y3="3.076954"
                                 z3="-0.047419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.663151"
                                 y3="2.5893"
                                 z3="1.401403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.116497"
                                 y3="3.388166"
                                 z3="2.539305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.610884"
                                 y3="3.725117"
                                 z3="2.346823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.032799"
                                 y3="2.043061"
                                 z3="2.209875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.753355"
                                 y3="5.028794"
                                 z3="0.531095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.983769"
                                 y3="5.4611"
                                 z3="0.4932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.166423"
                                 y3="4.907048"
                                 z3="-0.99585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.104115"
                                 y3="-1.348522"
                                 z3="0.116283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.531251"
                                 y3="0.994486"
                                 z3="-0.214868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.450552"
                                 y3="-3.095933"
                                 z3="0.81279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.805167"
                                 y3="0.827316"
                                 z3="-0.121867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.28372"
                                 y3="0.490471"
                                 z3="-0.818604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.371174"
                                 y3="-2.773914"
                                 z3="-0.017058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.703838"
                                 y3="-4.145535"
                                 z3="1.067458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.871553"
                                 y3="-0.54844"
                                 z3="0.13783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.547945"
                                 y3="-0.559666"
                                 z3="-0.552454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.450278"
                                 y3="-4.155713"
                                 z3="0.221419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.773648"
                                 y3="-2.880355"
                                 z3="0.387952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.709439"
                                 y3="-3.056831"
                                 z3="0.307622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 22 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2255999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N2O3/c1-14(2)20(25)13-19(20,17(23)21-15-9-5-3-6-10-15)18(24)22-16-11-7-4-8-12-16/h3-12,14,21-22,25H,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,24,25,20,22,21,23,16,18,17,19,8,9,14,15,10,11,7,6,4,5,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:47OO1O1NNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6s7;s6;s2s4s7;s3s5s7;s9;s9;s4;s5;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s8;s8;s9;s1;s12;s12;s12;s13;s13;s13;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2883342 0.1288906 0.0943362</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= 18915 NPrTT= 96732 LenC2= 15751 LenP2D= 48354.</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= 294 RedAO= T EigKep= 8.56D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 278 278 278 278 278 MxSgAt= 47 MxSgA2= 47.</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">-1108.57006301239</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.41357601115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.156487001238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.88649682322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.472920812067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.92663838455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040141561330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.06789797743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141259592883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08220382876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014305851325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08322493590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001021107140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08361826310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000393327204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08367154923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053286135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08378428304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112733808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08379271959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008436549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08378879085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003928737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08379364283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004851976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08379380162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08379380692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08379380709</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">-1109.08379380709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.08379380712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-1109.08379381</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">1.103558478371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.814622032360e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.486772613421e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      281968 IEndB=      281968 NGot=   402653184 MDV=   402474587</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402474587 LenY=   402387710</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 402652416 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 700000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 6.54D+02 1.34D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 2.02D+02 2.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 5.36D-01 6.09D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.71D-04 9.44D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 3.90D-08 1.82D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 4.10D-12 1.69D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.37D-15 3.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 676 with 144 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 256.53 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">353.259 8.743 279.678 2.068 -22.594 136.653</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">587.299 31.386 540.100 14.185 -76.685 233.206</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">PT8186S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-17T03:49:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.81062 -18.75651 -18.73534 -14.04424 -14.02399 -10.02699 -10.00844 -9.99970 -9.95968 -9.95412 -9.94581 -9.92537 -9.91882 -9.91469 -9.91350 -9.90986 -9.90793 -9.90389 -9.90208 -9.90178 -9.90104 -9.89891 -9.89679 -9.89206 -9.89188 -0.98516 -0.96770 -0.94737 -0.87197 -0.85117 -0.80795 -0.77468 -0.76264 -0.72905 -0.68775 -0.68111 -0.67789 -0.66870 -0.63262 -0.62236 -0.59102 -0.57943 -0.56567 -0.55806 -0.54524 -0.54035 -0.52009 -0.50884 -0.49780 -0.48293 -0.47375 -0.45760 -0.44970 -0.44003 -0.42999 -0.41807 -0.40403 -0.39970 -0.39635 -0.39254 -0.39034 -0.38176 -0.37931 -0.37765 -0.37284 -0.36895 -0.36572 -0.35942 -0.35173 -0.34586 -0.33716 -0.33305 -0.32635 -0.32210 -0.31400 -0.31263 -0.30791 -0.30337 -0.29914 -0.29496 -0.28764 -0.27835 -0.26202 -0.24035 -0.23141 -0.22530 -0.21933 -0.20806 -0.20346 -0.18811</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="204">-0.06739 -0.05330 -0.04243 -0.03045 -0.01587 -0.00022 0.00784 0.07239 0.07371 0.08087 0.08602 0.09807 0.10109 0.10255 0.10588 0.11122 0.11377 0.11486 0.12439 0.12652 0.12964 0.13349 0.13566 0.13848 0.14304 0.14545 0.15377 0.15995 0.16197 0.16442 0.16987 0.17698 0.18202 0.18508 0.19176 0.19435 0.20334 0.20712 0.21221 0.21944 0.22648 0.22733 0.23650 0.24148 0.24608 0.25779 0.26145 0.26434 0.26564 0.27434 0.28141 0.28564 0.28885 0.29297 0.29422 0.29752 0.30121 0.30531 0.31188 0.31279 0.32489 0.32637 0.33202 0.33805 0.33864 0.34561 0.35246 0.35529 0.35897 0.36315 0.36637 0.37203 0.37511 0.37610 0.37853 0.38531 0.38926 0.39381 0.39905 0.40238 0.40504 0.40975 0.41259 0.41874 0.42106 0.42330 0.43007 0.43301 0.44076 0.44261 0.44643 0.45464 0.46673 0.47433 0.47612 0.47963 0.48590 0.49551 0.50122 0.50328 0.51977 0.54225 0.56301 0.57382 0.58605 0.59623 0.60171 0.60889 0.61494 0.61962 0.62831 0.63404 0.63432 0.64922 0.65613 0.66541 0.67048 0.68274 0.69896 0.70871 0.71733 0.75621 0.77882 0.81224 0.82344 0.82728 0.83696 0.86645 0.87891 0.88368 0.89935 0.90343 0.90822 0.91776 0.92340 0.92639 0.94043 0.94630 0.95270 0.96682 0.97865 0.98415 0.99642 1.02280 1.02571 1.03329 1.04912 1.05294 1.05889 1.07315 1.08765 1.10495 1.10903 1.12224 1.12866 1.13826 1.16155 1.17187 1.17729 1.20096 1.20968 1.21508 1.23570 1.24511 1.26987 1.27780 1.30023 1.31299 1.32439 1.36992 1.37935 1.39104 1.44863 1.48605 1.49913 1.50633 1.71507 1.73292 1.78089 22.28902 22.30563 22.39789 22.51178 22.53993 22.55182 22.55639 22.55925 22.56531 22.57815 22.61279 22.62887 22.63803 22.64098 22.67020 22.67782 22.68222 22.69124 22.76656 22.77792 31.52016 31.54398 41.50489 41.55309 41.59352</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.485544 -0.300115 -0.343888 -0.465468 -0.464032 0.308043 -0.162471 -0.602719 -0.159613 0.166190 0.213967 -0.729464 -0.707053 0.459500 0.473786 -0.450464 -0.461920 -0.349144 -0.344500 -0.198625 -0.197262 -0.216772 -0.211872 -0.256980 -0.254855 0.273346 0.301814 0.285291 0.361765 0.180807 0.242737 0.241793 0.209210 0.222192 0.229582 0.384218 0.371930 0.236898 0.230735 0.303147 0.309189 0.223954 0.226998 0.222826 0.226925 0.226038 0.229881</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.123779 -0.300115 -0.343888 -0.081250 -0.092102 0.308043 -0.162471 -0.027559 0.125678 0.166190 0.213967 -0.064127 -0.046070 0.459500 0.473786 -0.213566 -0.231185 -0.045997 -0.035311 0.025330 0.029736 0.006054 0.015053 -0.030941 -0.024974</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">1.11464086e+00 8.58948093e-01 7.95725064e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.53259397e+02 8.74327724e+00 2.79677579e+02 2.06802626e+00 -2.25944628e+01 1.36653234e+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">-4.4504 -0.0006 -0.0005 0.0005 2.6580 4.2763 27.3726 31.2870 37.4887</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="135">27.3646 31.2149 37.4723 47.6070 53.8734 61.7286 75.9863 103.0120 104.9693 116.6501 165.1165 185.5520 191.5067 206.7772 210.7691 225.2549 256.8953 259.1567 273.2494 300.3865 323.9527 345.1676 359.4421 372.5171 400.8329 408.4858 408.6765 410.1239 417.0454 444.9778 505.2020 515.3811 518.1600 548.7259 563.5680 605.7494 614.1848 616.4578 652.7055 682.8569 696.5845 698.0714 720.2383 753.8333 762.9784 769.3698 776.7302 790.2055 811.6453 838.0508 846.2192 848.2633 864.5732 890.7481 915.3641 918.8570 920.9472 923.3526 926.5592 956.3206 957.3948 975.0456 977.6189 984.8965 985.2502 998.0832 999.4576 1020.8981 1026.4613 1030.9957 1052.1654 1081.8369 1088.6508 1092.0462 1110.7468 1128.9605 1152.8001 1169.2201 1171.4071 1172.6269 1186.7396 1188.1868 1202.6865 1219.2306 1262.8659 1278.7171 1283.4031 1302.8876 1322.7021 1327.7208 1333.6406 1379.1067 1386.1963 1387.9246 1397.3262 1403.2026 1435.6458 1438.1661 1441.8505 1462.4593 1469.2553 1485.1431 1485.9328 1486.6298 1490.3915 1515.0087 1558.2399 1567.2370 1590.7656 1613.7878 1615.7163 1617.1960 1646.6317 2952.4816 2981.7294 3038.1548 3055.6162 3081.1034 3082.4504 3086.1761 3095.9243 3115.7256 3120.5157 3124.0226 3130.6155 3132.4775 3143.4246 3145.0657 3163.3598 3165.2381 3197.4452 3203.2805 3205.3714 3327.9101 3552.3458</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">4.8974 4.1901 3.9426 4.4593 2.8516 4.2657 5.3222 5.0067 6.0984 5.5413 4.8570 1.6654 2.5162 1.8680 3.3763 1.7722 3.7676 3.3309 3.9960 3.6638 4.5312 5.2904 5.6235 4.6368 4.3014 2.4904 1.6999 2.6307 4.3731 2.5721 3.4484 2.9513 3.0474 5.0332 6.9999 6.1120 6.4507 6.4059 3.1278 6.1426 1.9328 1.9178 4.7683 4.1303 1.8763 1.7312 3.7480 2.1447 5.1484 2.8057 1.2945 1.4961 2.7886 2.5092 1.5273 1.4637 1.4496 1.4624 1.5577 1.3298 1.3212 1.3615 1.3439 5.8733 5.9422 1.3069 1.3094 3.3602 2.1805 2.5584 1.5487 1.7006 1.5529 1.4569 2.1811 2.4167 2.2226 1.6016 1.1293 1.0622 1.1182 1.1184 3.0998 3.4034 3.3785 2.4055 1.9507 1.5552 1.4021 1.6012 1.3042 1.2155 7.3895 7.0023 1.2740 1.4024 2.4355 2.3427 1.6906 1.0482 1.0490 2.3867 1.5433 1.4454 1.0582 4.2578 4.4802 2.5244 7.6366 4.0890 5.8942 2.9345 1.9376 1.0438 1.0354 1.0852 1.0910 1.1001 1.0981 1.0989 1.0566 1.0881 1.0863 1.0838 1.0879 1.0872 1.0942 1.0937 1.1001 1.1001 1.0946 1.0944 1.1156 1.0790 1.0652</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0022 0.0024 0.0033 0.0060 0.0049 0.0096 0.0181 0.0313 0.0396 0.0444 0.0780 0.0338 0.0544 0.0471 0.0884 0.0530 0.1465 0.1318 0.1758 0.1948 0.2802 0.3714 0.4281 0.3791 0.4072 0.2448 0.1673 0.2607 0.4481 0.3001 0.5186 0.4619 0.4821 0.8929 1.3099 1.3214 1.4337 1.4343 0.7851 1.6876 0.5526 0.5506 1.4573 1.3829 0.6436 0.6038 1.3322 0.7890 1.9983 1.1610 0.5461 0.6343 1.2281 1.1730 0.7540 0.7281 0.7244 0.7346 0.7879 0.7166 0.7135 0.7626 0.7567 3.3567 3.3985 0.7671 0.7707 2.0634 1.3536 1.6023 1.0101 1.1726 1.0844 1.0237 1.5855 1.8148 1.7402 1.2900 0.9130 0.8606 0.9279 0.9303 2.6417 2.9809 3.1746 2.3174 1.8931 1.5555 1.4453 1.6631 1.3667 1.3620 8.3660 7.9474 1.4656 1.6269 2.9576 2.8548 2.0707 1.3209 1.3341 3.1016 2.0077 1.8821 1.3849 5.7580 6.4094 3.6532 11.3858 6.2743 9.0657 4.5218 3.0953 5.3610 5.4239 5.9019 6.0018 6.1531 6.1473 6.1665 5.9667 6.2234 6.2322 6.2321 6.2822 6.2852 6.3703 6.3742 6.4861 6.4939 6.5936 6.6166 6.7531 7.0408 7.9200</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">1.1595 0.1970 0.2337 0.3718 0.5723 0.7214 0.6651 0.8507 1.0773 1.6668 7.1839 0.8609 2.4563 5.7726 8.3781 5.5886 1.0583 3.4118 0.2460 5.0251 2.2898 1.4418 1.8204 7.9174 13.3809 35.4995 114.7972 18.2228 18.8902 15.8114 27.4058 5.2669 14.6154 28.6395 15.9609 14.7126 0.5369 5.7454 22.0056 1.1353 34.9594 39.4461 35.2774 61.7541 28.0957 62.5435 44.3077 86.8274 10.2431 14.0825 0.8394 1.9888 17.6151 26.8745 28.7744 4.1665 17.9179 29.5561 6.2840 47.0960 65.0685 0.1630 8.5049 1.5218 0.2237 2.9034 5.0085 28.8382 5.9980 36.0230 31.0700 19.6840 3.3745 5.1986 10.0816 15.2863 32.6511 20.1355 11.7131 2.7997 1.1380 1.1287 86.9267 30.2301 4.6828 2.9263 28.5201 26.0587 15.5909 94.3368 5.8372 13.3217 25.3796 43.7828 13.2472 50.3033 141.3725 36.0246 23.9863 0.9148 7.7179 110.9928 29.1242 32.8342 18.1522 1103.5322 344.0612 109.2073 156.3775 100.9890 20.7732 17.3284 105.0468 33.8586 39.6795 31.3268 5.6732 15.3464 21.5782 48.7037 4.4663 14.0921 21.7464 698.6854 43.4120 3.2316 43.6192 28.7338 25.7215 24.8298 5.5407 6.4918 0.4863 214.5778 22.1350</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="47">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        z3="0.712856"/>
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                        x3="0.876684"
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                        y3="-3.221226"
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                        id="a40"
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                        z3="0.819388"/>
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                        id="a41"
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                        y3="1.943886"
                        z3="-0.663014"/>
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                        id="a42"
                        x3="-3.704493"
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                        id="a46"
                        x3="-5.9959"
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                        z3="-1.33491"/>
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                        id="a47"
                        x3="7.07483"
                        y3="0.999442"
                        z3="-0.932565"/>
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               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2255999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H22N2O3/c1-14(2)20(25)13-19(20,17(23)21-15-9-5-3-6-10-15)18(24)22-16-11-7-4-8-12-16/h3-12,14,21-22,25H,13H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
