<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000207172</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.30737"
                        y3="2.07522"
                        z3="2.74621"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.65355"
                        y3="-0.02584"
                        z3="-0.68921"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.56663"
                        y3="-0.34574"
                        z3="2.63709"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.2632"
                        y3="0.30538"
                        z3="0.92851"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.2959"
                        y3="0.13124"
                        z3="0.39232"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.88352"
                        y3="0.73645"
                        z3="1.41208"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.49056"
                        y3="0.61156"
                        z3="1.95882"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.4090"
                        y3="0.24299"
                        z3="1.15706"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.43093"
                        y3="-0.06605"
                        z3="0.18346"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.0430"
                        y3="1.60563"
                        z3="2.50621"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.55358"
                        y3="-0.33587"
                        z3="-0.11537"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.94777"
                        y3="0.31794"
                        z3="0.44421"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.87044"
                        y3="0.07402"
                        z3="1.73334"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.29781"
                        y3="1.47228"
                        z3="3.0569"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.03385"
                        y3="1.98152"
                        z3="3.33076"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.5566"
                        y3="-0.86818"
                        z3="-1.80676"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.37265"
                        y3="-0.51206"
                        z3="-1.14291"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.98771"
                        y3="-0.61491"
                        z3="-2.05433"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.77951"
                        y3="-0.17712"
                        z3="-1.49795"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.66965"
                        y3="0.02917"
                        z3="0.8562"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.52548"
                        y3="-0.92728"
                        z3="0.70614"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.78936"
                        y3="-0.77648"
                        z3="-1.14286"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.96228"
                        y3="-1.20898"
                        z3="-1.23442"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.83483"
                        y3="-0.32938"
                        z3="0.18068"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.72321"
                        y3="-1.35904"
                        z3="0.13245"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.48616"
                        y3="-1.34447"
                        z3="-3.22109"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.22928"
                        y3="-0.4648"
                        z3="-3.52163"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.54378"
                        y3="-0.44256"
                        z3="0.30842"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.15041"
                        y3="1.73183"
                        z3="3.69389"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.43905"
                        y3="0.63513"
                        z3="1.88674"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.67072"
                        y3="0.55171"
                        z3="-0.3015"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.11952"
                        y3="2.65233"
                        z3="4.17221"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.41146"
                        y3="-0.58361"
                        z3="-1.66238"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.02715"
                        y3="0.27732"
                        z3="-2.13602"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.72313"
                        y3="0.37445"
                        z3="1.88368"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.3518"
                        y3="-1.05007"
                        z3="1.77911"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.70771"
                        y3="-1.05181"
                        z3="-1.65345"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.89962"
                        y3="-1.55227"
                        z3="-1.66311"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.79465"
                        y3="-0.25963"
                        z3="0.69296"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.48122"
                        y3="-1.82043"
                        z3="0.76677"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.8745"
                        y3="-2.25561"
                        z3="-3.30168"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.02094"
                        y3="-0.5892"
                        z3="-3.87192"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.47109"
                        y3="-1.57611"
                        z3="-3.64486"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.75715"
                        y3="0.43734"
                        z3="-3.93289"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.81794"
                        y3="-1.3254"
                        z3="-4.07084"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.29835"
                        y3="-0.40688"
                        z3="-3.76613"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.34322"
                        y3="2.70976"
                        z3="3.50918"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
               </bondArray>
               <formula concise="C22H20N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.2469999999998</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/C22H20N2O3/c1-14-5-3-7-17(11-14)23-21(26)16-9-10-20(25)19(13-16)22(27)24-18-8-4-6-15(2)12-18/h3-13,23-25H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,25,24,23,22,21,20,14,15,19,17,8,18,16,7,11,9,6,10,13,12,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:47OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s4;s1s6;s5;s2s4s6;s3s5s7;s7;s10s14;;s9s16;;s11s18;s9;s11;s16;s18;s20s22;s21s23;s16;s18;s8;s14;s4;s5;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s1;/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-2722.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=000207172.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">000207172</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 12 12 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 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</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 0 0 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 9 9 10 11 11 14 14 15 16 16 16 17 18 18 18 19 20 20 21 21 22 22 23 23 24 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">10 47 12 13 9 12 30 11 13 31 8 10 12 8 13 14 28 17 20 15 19 21 15 29 32 17 22 26 33 19 23 27 34 24 35 25 36 24 37 25 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.3699 0.993 1.2204 1.2156 1.4341 1.4018 1.0285 1.4345 1.4081 1.0242 1.4068 1.4064 1.4982 1.3959 1.4979 1.4085 1.0992 1.4006 1.4128 1.4074 1.4099 1.4033 1.3899 1.0955 1.087 1.4033 1.4032 1.494 1.0949 1.4003 1.4053 1.4946 1.0861 1.3938 1.0853 1.3965 1.0938 1.3978 1.0862 1.3957 1.0864 1.0902 1.0908 1.1004 1.1002 1.097 1.0981 1.1007 1.0982</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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">10 9 9 12 11 11 13 8 8 10 8 8 13 6 6 7 4 4 17 1 1 6 5 5 19 2 2 4 3 3 5 7 7 15 10 10 14 17 17 22 9 9 16 19 19 23 11 11 18 9 9 24 11 11 25 16 16 24 18 18 25 20 20 22 21 21 23 16 16 16 41 41 42 18 18 18 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">47 12 30 30 13 31 31 10 12 12 13 14 14 7 28 28 17 20 20 6 15 15 19 21 21 4 6 6 5 7 7 15 29 29 14 32 32 22 26 26 16 33 33 23 27 27 18 34 34 24 35 35 25 36 36 24 37 37 25 38 38 22 39 39 23 40 40 41 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">112.7655 125.9391 115.3301 118.6484 126.0687 115.4107 118.5162 117.5153 115.9476 126.4886 122.1776 120.2071 117.5626 121.0065 118.1224 120.8711 122.7239 116.6847 120.5902 116.9225 120.7961 122.2808 116.8014 122.4987 120.6998 122.9943 120.4921 116.4812 123.3023 122.655 114.0241 120.1296 119.4468 120.423 118.8487 120.6902 120.4594 120.0543 119.2717 120.674 119.5843 120.4409 119.9749 119.9119 119.8754 120.2079 119.5175 120.8103 119.6719 119.0029 121.0285 119.9686 118.936 120.7688 120.2952 119.8354 120.2527 119.9119 119.8704 120.1122 120.0173 120.9328 119.4594 119.6078 121.0642 119.2034 119.7324 111.0703 111.1667 112.9976 106.8609 107.2154 107.2236 112.376 110.5438 112.4084 107.145 106.9675 107.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="110">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">47 47 12 12 30 30 9 9 30 30 13 13 31 31 11 11 31 31 10 10 12 12 8 8 12 12 8 8 10 10 13 13 14 14 8 8 14 14 8 8 13 13 4 4 20 20 4 4 17 17 1 1 6 6 5 5 21 21 5 5 19 19 7 7 29 29 22 22 26 26 17 17 26 26 17 17 17 22 22 22 23 23 27 27 19 19 27 27 19 19 19 23 23 23 9 9 35 35 11 11 36 36 16 16 37 37 18 18 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">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 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 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="110">10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 15 15 15 15 19 19 19 19 21 21 21 21 15 15 15 15 17 17 17 17 22 22 22 22 26 26 26 26 26 26 19 19 19 19 23 23 23 23 27 27 27 27 27 27 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="110">6 15 17 20 17 20 2 6 2 6 19 21 19 21 3 7 3 7 7 28 7 28 1 15 1 15 2 4 2 4 6 28 6 28 3 5 3 5 15 29 15 29 16 33 16 33 24 35 24 35 14 32 14 32 18 34 18 34 25 36 25 36 10 32 10 32 9 33 9 33 24 37 24 37 41 42 43 41 42 43 11 34 11 34 25 38 25 38 44 45 46 44 45 46 22 39 22 39 23 40 23 40 20 39 20 39 21 40 21 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">177.7684 -2.5123 -2.1448 178.2492 -178.7795 1.6144 1.7156 179.6521 178.2494 -3.814 179.7966 -0.3055 0.584 -179.5182 -2.8913 178.6427 176.2993 -2.1667 0.3498 -179.5923 -177.283 2.7749 179.7821 0.0673 -2.8657 177.4196 23.4799 -154.5117 -153.9086 28.0998 -178.3536 1.5869 -1.0614 178.8791 133.693 -47.8298 -43.6673 134.8098 1.3576 -178.3538 178.7724 -0.939 -179.5253 0.493 0.0658 -179.9158 179.5281 -0.4249 -0.0869 179.9601 -179.4743 0.0659 0.2296 179.7698 179.9165 0.1089 0.0167 -179.7909 -179.8291 0.169 0.0649 -179.937 -0.9353 179.5234 178.7733 -0.768 -0.0148 179.967 179.9329 -0.0853 -0.0143 179.9669 -179.9613 0.02 -60.5679 58.2807 178.8965 119.3794 -121.7719 -1.1562 -0.091 179.7188 -179.302 0.5078 0.0836 -179.8316 179.2919 -0.6234 -33.5032 86.1484 -154.2417 147.2882 -93.0602 26.5497 0.0576 -179.9459 -179.9889 0.0076 -0.073 179.9281 179.9288 -0.07 -0.0077 179.9959 -179.989 0.0146 -0.0007 179.9982 179.9147 -0.0865</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">248</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= 20503 NPrTT= 105738 LenC2= 15179 LenP2D= 45983.</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= 310 RedAO= T EigKep= 5.00D-04 NBF= 310</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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 11 out of a maximum of 248</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">0.00151 0.00504 0.00840 0.00845 0.01191 0.01241 0.01406 0.01501 0.01515 0.01555 0.01563 0.01615 0.01679 0.01772 0.01776 0.01837 0.01950 0.01996 0.02003 0.02010 0.02021 0.02031 0.02046 0.02057 0.02060 0.02068 0.02078 0.02082 0.02086 0.02091 0.02097 0.02099 0.02119 0.02126 0.02135 0.02145 0.02148 0.02830 0.04507 0.04765 0.07154 0.07176 0.07264 0.07272 0.15310 0.15499 0.15968 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16016 0.16042 0.16090 0.16124 0.21966 0.22003 0.22275 0.22483 0.23087 0.23211 0.23454 0.23492 0.23549 0.23645 0.23952 0.24578 0.24753 0.24979 0.24992 0.24999 0.25001 0.25040 0.25592 0.28951 0.32403 0.32694 0.32988 0.33239 0.33600 0.33632 0.33656 0.33712 0.33865 0.33884 0.34012 0.34187 0.34233 0.34468 0.34724 0.34799 0.35108 0.35203 0.35242 0.35260 0.35353 0.36696 0.39738 0.40279 0.40675 0.41037 0.41242 0.41345 0.41717 0.42389 0.43102 0.43572 0.43738 0.44050 0.44431 0.44619 0.44882 0.45154 0.45195 0.45706 0.46072 0.46148 0.46319 0.46491 0.48297 0.48910 0.49588 0.52624 0.70264 0.83403 0.96437</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.58836372D-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">0.00182230 0.00000157 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000069 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="238">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 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</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">0.000291 0.000047 0.007519 0.001822</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">-8.532071e-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 9 9 10 11 11 14 14 15 16 16 16 17 18 18 18 19 20 20 21 21 22 22 23 23 24 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">10 47 12 13 9 12 30 11 13 31 8 10 12 8 13 14 28 17 20 15 19 21 15 29 32 17 22 26 33 19 23 27 34 24 35 25 36 24 37 25 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4117 0.9878 1.2749 1.272 1.4225 1.3856 1.03 1.4248 1.3915 1.022 1.4166 1.4231 1.5173 1.4122 1.5102 1.4195 1.0974 1.4186 1.4235 1.4147 1.4213 1.42 1.4033 1.0943 1.0978 1.4179 1.4168 1.5197 1.0923 1.4129 1.4194 1.5195 1.0994 1.4065 1.0973 1.411 1.0907 1.415 1.0961 1.4122 1.0963 1.0957 1.0959 1.1062 1.106 1.1035 1.1045 1.1074 1.104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-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 =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">10 9 9 12 11 11 13 8 8 10 8 8 13 6 6 7 4 4 17 1 1 6 5 5 19 2 2 4 3 3 5 7 7 15 10 10 14 17 17 22 9 9 16 19 19 23 11 11 18 9 9 24 11 11 25 16 16 24 18 18 25 20 20 22 21 21 23 16 16 16 41 41 42 18 18 18 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">47 12 30 30 13 31 31 10 12 12 13 14 14 7 28 28 17 20 20 6 15 15 19 21 21 4 6 6 5 7 7 15 29 29 14 32 32 22 26 26 16 33 33 23 27 27 18 34 34 24 35 35 25 36 36 24 37 37 25 38 38 22 39 39 23 40 40 41 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">111.8379 128.3812 116.2695 115.3486 128.699 114.6564 116.6369 117.3199 115.4457 127.2338 124.8729 118.4731 116.6458 122.606 113.8153 123.5658 123.7209 116.5361 119.743 118.6801 120.2538 121.0656 116.8278 123.3164 119.8556 124.0022 119.717 116.2809 123.6124 120.7334 115.6508 120.432 118.0772 121.4896 120.0986 119.9076 119.9938 119.4529 119.6697 120.8773 120.3158 118.9534 120.7308 118.407 120.6463 120.9378 121.3872 119.4967 119.1161 119.8351 119.9042 120.2606 118.6162 119.6568 121.7259 120.2593 119.737 120.0037 120.2683 119.5761 120.1556 120.3938 119.6318 119.9744 121.4647 118.8834 119.6511 111.1591 111.1997 111.5288 106.9476 107.8839 107.9226 111.6997 111.0299 111.3133 107.2723 108.0132 107.3034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">47 47 12 12 30 30 9 9 30 30 13 13 31 31 11 11 31 31 10 10 12 12 8 8 12 12 8 8 10 10 13 13 14 14 8 8 14 14 8 8 13 13 4 4 20 20 4 4 17 17 1 1 6 6 5 5 21 21 5 5 19 19 7 7 29 29 22 22 26 26 17 17 26 26 17 17 17 22 22 22 23 23 27 27 19 19 27 27 19 19 19 23 23 23 9 9 35 35 11 11 36 36 16 16 37 37 18 18 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">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 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 15 15 15 15 19 19 19 19 21 21 21 21 15 15 15 15 17 17 17 17 22 22 22 22 26 26 26 26 26 26 19 19 19 19 23 23 23 23 27 27 27 27 27 27 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">6 15 17 20 17 20 2 6 2 6 19 21 19 21 3 7 3 7 7 28 7 28 1 15 1 15 2 4 2 4 6 28 6 28 3 5 3 5 15 29 15 29 16 33 16 33 24 35 24 35 14 32 14 32 18 34 18 34 25 36 25 36 10 32 10 32 9 33 9 33 24 37 24 37 41 42 43 41 42 43 11 34 11 34 25 38 25 38 44 45 46 44 45 46 22 39 22 39 23 40 23 40 20 39 20 39 21 40 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">-179.4008 0.3728 -0.8472 179.2112 179.4933 -0.4483 0.0941 -179.9688 179.7562 -0.3067 178.9661 -0.9029 0.0201 -179.8489 -2.0509 178.6223 176.8774 -2.4494 0.2644 -178.4743 -179.9861 1.2752 -179.9758 0.2526 0.3083 -179.4633 0.5028 -179.4371 -179.7767 0.2834 -179.675 -1.0598 -0.7553 177.8598 168.8067 -11.8455 -10.1308 169.217 0.7366 -178.8675 179.7449 0.1408 -179.9371 0.1035 0.0026 -179.9567 179.9761 -0.0369 0.0321 -179.9809 179.9707 -0.0774 -0.2612 179.6907 179.8872 -0.0319 -0.239 179.8419 179.9564 0.3169 0.0912 -179.5483 -0.2461 179.8021 179.3443 -0.6075 -0.0282 179.9304 179.8955 -0.1459 0.0194 -179.9783 -179.9034 0.0989 -60.6781 58.3595 178.8792 119.2445 -121.7179 -1.1981 0.3621 -179.7185 -178.5611 1.3583 -0.3444 179.5956 178.5755 -1.4845 -32.0386 87.6546 -152.87 149.0656 -91.2411 28.2343 -0.0412 179.9608 179.9719 -0.0261 -0.0791 -179.7576 179.5526 -0.126 0.0154 -179.9866 -179.9869 0.0112 0.2096 179.8857 -179.73</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.307373"
                                 y3="2.075215"
                                 z3="2.74621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.653551"
                                 y3="-0.025843"
                                 z3="-0.689212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.566627"
                                 y3="-0.345735"
                                 z3="2.637089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.263199"
                                 y3="0.305376"
                                 z3="0.92851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.295895"
                                 y3="0.131239"
                                 z3="0.392315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.883515"
                                 y3="0.736451"
                                 z3="1.412083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.490562"
                                 y3="0.611558"
                                 z3="1.958822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.408999"
                                 y3="0.242986"
                                 z3="1.157059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.430932"
                                 y3="-0.066054"
                                 z3="0.183463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.042999"
                                 y3="1.605633"
                                 z3="2.50621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.553578"
                                 y3="-0.335869"
                                 z3="-0.115367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.947767"
                                 y3="0.317942"
                                 z3="0.444213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.870439"
                                 y3="0.074022"
                                 z3="1.733339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.297809"
                                 y3="1.472275"
                                 z3="3.056898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.033845"
                                 y3="1.981515"
                                 z3="3.330762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.556596"
                                 y3="-0.868184"
                                 z3="-1.806757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.372646"
                                 y3="-0.512056"
                                 z3="-1.142913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.987707"
                                 y3="-0.614911"
                                 z3="-2.054334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.779515"
                                 y3="-0.177117"
                                 z3="-1.497945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.669647"
                                 y3="0.029171"
                                 z3="0.856202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.525482"
                                 y3="-0.927276"
                                 z3="0.706139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.789357"
                                 y3="-0.776475"
                                 z3="-1.142864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.962276"
                                 y3="-1.208978"
                                 z3="-1.234419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.834835"
                                 y3="-0.329384"
                                 z3="0.180676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.723205"
                                 y3="-1.359043"
                                 z3="0.132451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.486163"
                                 y3="-1.344474"
                                 z3="-3.221086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.229283"
                                 y3="-0.464797"
                                 z3="-3.521632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.543778"
                                 y3="-0.442563"
                                 z3="0.308416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.150411"
                                 y3="1.731831"
                                 z3="3.693889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.439051"
                                 y3="0.635132"
                                 z3="1.886742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.670722"
                                 y3="0.551708"
                                 z3="-0.301497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.119517"
                                 y3="2.652329"
                                 z3="4.172208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.411463"
                                 y3="-0.583606"
                                 z3="-1.662383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.027151"
                                 y3="0.277315"
                                 z3="-2.13602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.723127"
                                 y3="0.374453"
                                 z3="1.883682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.351795"
                                 y3="-1.050071"
                                 z3="1.779105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.707714"
                                 y3="-1.051808"
                                 z3="-1.65345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.899619"
                                 y3="-1.552266"
                                 z3="-1.663107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.794654"
                                 y3="-0.259629"
                                 z3="0.692964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.481217"
                                 y3="-1.820427"
                                 z3="0.766765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.874498"
                                 y3="-2.255606"
                                 z3="-3.301679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.020936"
                                 y3="-0.589198"
                                 z3="-3.87192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.471092"
                                 y3="-1.576109"
                                 z3="-3.644856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.757153"
                                 y3="0.437341"
                                 z3="-3.932891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.817938"
                                 y3="-1.325398"
                                 z3="-4.070839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.298347"
                                 y3="-0.406876"
                                 z3="-3.766125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.343219"
                                 y3="2.709762"
                                 z3="3.509182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                        </bondArray>
                        <formula concise="C22H20N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.2469999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H20N2O3/c1-14-5-3-7-17(11-14)23-21(26)16-9-10-20(25)19(13-16)22(27)24-18-8-4-6-15(2)12-18/h3-13,23-25H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,25,24,23,22,21,20,14,15,19,17,8,18,16,7,11,9,6,10,13,12,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:47OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s4;s1s6;s5;s2s4s6;s3s5s7;s7;s10s14;;s9s16;;s11s18;s9;s11;s16;s18;s20s22;s21s23;s16;s18;s8;s14;s4;s5;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.079712 0.000000 6.354273 6.198134 0.000000 2.711082 2.306013 7.070340 0.000000 6.380946 5.068668 2.310803 6.583278 0.000000 2.366338 2.364210 4.740836 2.466286 4.344384 0.000000 4.145670 4.159785 2.384639 4.873760 2.438007 2.439419 0.000000 3.641585 2.781204 3.536622 3.679832 2.988560 1.406818 1.395868 0.000000 3.957551 2.911533 8.370152 1.434104 7.732167 3.838970 6.218935 4.946547 0.000000 1.369945 3.639397 5.007356 3.018127 5.046622 1.406423 2.776103 2.405268 4.434837 0.000000 7.815024 6.241303 2.924070 7.912198 1.434468 5.748474 3.818631 4.373977 8.993527 6.477945 0.000000 2.918307 1.220411 5.971408 1.401807 5.247241 1.498184 3.768601 2.463354 2.526173 2.593952 6.558055 0.000000 5.642731 5.132759 1.215581 6.190540 1.408060 3.825466 1.497948 2.533641 7.465370 4.272957 2.533512 4.993641 0.000000 3.668433 4.998822 2.937505 5.166670 3.590366 2.829316 1.408460 2.431157 6.591021 2.408407 4.892104 4.323467 2.485978 0.000000 2.414908 4.799686 4.286936 4.410301 4.764343 2.464359 2.425083 2.808595 5.833718 1.407397 6.137920 3.876393 3.773136 1.389940 0.000000 6.320645 4.146348 10.161394 3.757472 9.176130 5.896903 8.125987 6.753312 2.423119 6.715208 10.264491 4.415587 9.188849 8.724434 8.109742 0.000000 5.107309 2.799237 8.794779 2.487943 7.847119 4.501201 6.727591 5.359486 1.400567 5.374686 8.986900 3.014615 7.815279 7.330078 6.756392 1.403301 0.000000 9.954414 7.784561 5.286164 9.763378 3.713312 7.813829 6.150932 6.493921 10.670380 8.669498 2.427794 8.371660 4.953631 7.244045 8.437367 11.549735 10.400874 0.000000 8.562116 6.485466 4.312544 8.414614 2.422663 6.432167 4.836162 5.130979 9.363322 7.287875 1.409884 7.019500 3.761494 5.965682 7.106158 10.363789 9.165167 1.400343 0.000000 4.366155 4.303529 9.413866 2.423326 8.978115 4.869939 7.267980 6.089841 1.412820 5.158840 10.275774 3.755731 8.585130 7.447889 6.516511 2.812361 2.443686 12.032455 10.713055 0.000000 8.633103 7.368724 2.811382 8.877488 2.487971 6.658948 4.496421 5.267945 10.007251 7.266418 1.403293 7.580806 3.017779 5.399734 6.745946 11.363564 10.077913 2.816280 2.444830 11.236913 0.000000 6.583708 5.210159 11.032678 4.230222 10.241730 6.610270 8.950092 7.625305 2.797501 7.211852 11.397897 5.211291 10.114719 9.386007 8.612545 1.403162 2.431133 12.810552 11.589828 2.428802 12.453787 0.000000 10.609322 8.713755 5.221513 10.560865 4.229042 8.505592 6.591722 7.125504 11.537844 9.273552 2.795787 9.194463 5.215056 7.595440 8.889504 12.536581 11.356695 1.405333 2.428709 12.863483 2.430946 13.758737 0.000000 5.732536 5.262561 10.687593 3.703884 10.143405 6.170136 8.565011 7.331716 2.418285 6.534353 11.392262 4.936792 9.836963 8.812408 7.902029 2.423652 2.801362 13.019001 11.736016 1.393758 12.385920 1.397754 13.897354 0.000000 10.008856 8.521889 4.154996 10.155406 3.746321 7.993168 5.882130 6.594355 11.228945 8.645112 2.411551 8.837151 4.411386 6.782601 8.132408 12.441663 11.200975 2.424194 2.798762 12.491346 1.396453 13.585107 1.395711 13.597168 0.000000 7.576780 4.778921 10.829067 4.988258 9.610356 6.854259 8.906863 7.512730 3.786664 7.826031 10.557423 5.358945 9.817905 9.662786 9.190180 1.494035 2.500329 11.556092 10.474544 4.306373 11.698439 2.517925 12.606698 3.797540 12.661560 0.000000 10.890914 8.387750 6.710720 10.512095 4.927373 8.739361 7.324575 7.501121 11.292781 9.669935 3.798322 9.121664 6.259942 8.446818 9.556317 11.916814 10.865608 1.494609 2.505972 12.688340 4.310832 13.237850 2.514444 13.579271 3.794200 11.752269 0.000000 4.517865 2.448912 3.817029 3.928995 2.812550 2.155300 2.175181 1.099244 4.990502 3.397538 4.033543 2.608564 2.776800 3.433558 3.907782 6.470678 5.126637 5.937058 4.612469 6.255338 5.021006 7.482819 6.645664 7.380586 6.249497 7.044928 6.855270 0.000000 4.570322 6.063919 2.727412 6.244139 3.843751 3.924554 2.168149 3.418286 7.672650 3.409454 4.955908 5.417983 2.666557 1.095471 2.161956 9.819121 8.424960 7.298911 6.124656 8.491456 5.233412 10.469252 7.489367 9.865390 6.568698 10.751641 8.574737 4.332515 0.000000 2.023171 3.203192 7.113694 1.028529 6.917132 2.601217 4.930196 3.936204 2.092044 2.658322 8.296590 2.098911 6.336248 4.950547 3.994865 4.515074 3.371417 10.293612 8.925283 2.530763 9.175936 4.732409 11.014989 3.920753 10.503605 5.848027 11.132701 4.417631 5.975836 0.000000 6.032497 4.379866 3.200521 6.065065 1.024212 3.950074 2.550569 2.708890 7.144950 4.773437 2.089877 4.684140 2.099673 3.743147 4.710708 8.483552 7.172768 3.928845 2.531735 8.436532 3.369329 9.589842 4.731574 9.558474 4.501322 8.868725 4.905702 2.425790 4.198395 6.490353 0.000000 2.674555 5.758409 4.993259 5.090432 5.684059 3.445660 3.414115 3.895560 6.472093 2.173463 7.010738 4.763382 4.640645 2.155286 1.086988 8.814979 7.506860 9.313585 8.009801 6.977163 7.529490 9.192032 9.710463 8.361724 8.901325 9.971766 10.450785 4.994718 2.495732 4.506855 5.675569 0.000000 5.265362 2.085286 8.199743 2.743173 7.051343 4.193496 6.210587 4.819589 2.171250 5.270632 8.117667 2.718996 7.171171 6.976783 6.586463 2.168738 1.094916 9.407391 8.202706 3.437755 9.251864 3.423049 10.401380 3.896277 10.321542 2.704229 9.819109 4.421298 8.061349 3.752649 6.335134 7.439801 0.000000 8.197244 5.869884 4.835581 7.908308 2.636011 6.075729 4.828430 4.892502 8.777076 7.001510 2.176272 6.508371 4.043668 5.986955 6.981153 9.657577 8.495055 2.155579 1.086140 10.151003 3.431312 10.913005 3.411292 11.122855 3.884886 9.711370 2.705557 4.315945 6.294888 8.488511 2.297970 7.913867 7.503232 0.000000 3.912023 4.831301 9.348038 2.639767 9.144730 4.875991 7.217976 6.176426 2.180495 4.879236 10.493399 4.040867 8.600130 7.202443 6.149749 3.897591 3.430740 12.394775 11.047403 1.085263 11.384740 3.409027 13.158619 2.152094 12.687908 5.391616 13.144652 6.513300 8.192187 2.298905 8.675432 6.467342 4.340074 10.546818 0.000000 8.328599 7.497767 2.102154 8.762355 2.746890 6.496573 4.207426 5.146860 9.960728 6.962387 2.176295 7.545661 2.724483 4.942650 6.314962 11.484097 10.168205 3.910115 3.439275 11.112547 1.093847 12.490810 3.420560 12.312121 2.165109 11.939427 5.404659 5.064486 4.653411 8.951562 3.752699 7.026376 9.426352 4.341064 11.166651 0.000000 7.635376 6.215726 12.083792 5.316219 11.254518 7.691882 10.021156 8.686569 3.883717 8.293563 12.378108 6.281194 11.164012 10.471763 9.694078 2.164377 3.416820 13.708251 12.518792 3.408898 13.442494 1.086226 14.676815 2.155883 14.544252 2.734671 14.073897 8.503365 11.555315 5.796569 10.588247 10.258638 4.321697 11.819750 4.299315 13.503082 0.000000 11.695443 9.723245 6.222718 11.609299 5.315376 9.583239 7.673103 8.202783 12.556319 10.359824 3.882153 10.242533 6.282779 8.660842 9.964775 13.474358 12.327251 2.164971 3.413702 13.891466 3.411813 14.718645 1.086385 14.899635 2.155299 13.477746 2.725202 7.695891 8.516812 12.081042 5.798453 10.772004 11.352483 4.308947 14.208137 4.311894 15.615358 0.000000 6.306946 6.299064 11.526740 4.572614 11.101506 7.019484 9.411514 8.232128 3.407593 7.235462 12.374896 5.880608 10.720910 9.553039 8.559562 3.409963 3.891568 14.057999 12.763879 2.150746 13.336864 2.155926 14.912513 1.090210 14.570213 4.671810 14.644990 8.349299 10.577135 4.604018 10.543781 8.915849 4.986480 12.167437 2.472063 13.214902 2.478057 15.922694 0.000000 10.719642 9.422547 4.582231 10.953889 4.633156 8.770565 6.574458 7.377416 12.054765 9.350177 3.398991 9.673800 5.077645 7.370287 8.745982 13.323451 12.077780 3.412102 3.889547 13.280596 2.150882 14.435574 2.155901 14.405418 1.090785 13.575067 4.668557 7.087782 7.043017 11.248839 5.468919 9.453769 11.228578 4.975666 13.432040 2.480467 15.399735 2.480171 15.355578 0.000000 7.869123 4.708644 10.496150 5.200905 9.278898 6.862937 8.741138 7.351098 4.139698 7.957457 10.135413 5.405609 9.526942 9.613843 9.275468 2.150579 2.819946 11.056005 10.038602 4.810451 11.224377 3.242683 12.061435 4.436220 12.128635 1.100359 11.249415 6.758522 10.685830 6.110367 8.591417 10.127026 2.761041 9.328119 5.875828 11.482367 3.491834 12.897972 5.335579 13.015580 0.000000 7.632966 4.667578 10.778345 5.189801 9.374028 6.840781 8.822640 7.447641 4.131333 7.830824 10.288206 5.375526 9.702195 9.601288 9.167224 2.151665 2.806013 11.157710 10.092294 4.812312 11.502167 3.257320 12.285679 4.447614 12.431914 1.100210 11.256358 6.961519 10.679741 6.096190 8.556354 9.961897 2.733585 9.253760 5.877810 11.821169 3.514882 13.143329 5.351663 13.391682 1.767352 0.000000 8.456622 5.860705 11.905144 5.894594 10.705504 7.882993 9.978729 8.585054 4.593315 8.799050 11.642115 6.385012 10.904683 10.703363 10.179889 2.171651 3.434444 12.596640 11.538742 4.845489 12.777712 2.645878 13.652852 4.039966 13.726057 1.096960 12.749499 8.131524 11.795336 6.684417 9.963856 10.923767 3.778438 10.766841 5.910066 13.018323 2.402046 14.506731 4.722459 14.635198 1.768785 1.768758 0.000000 10.598566 8.102748 6.969666 10.247799 4.985870 8.529753 7.276430 7.385670 10.999766 9.437637 4.076756 8.862228 6.369559 8.355477 9.375574 11.585584 10.549794 2.165494 2.694865 12.396523 4.841121 12.910171 3.382963 13.269042 4.548325 11.405862 1.098132 6.778067 8.535342 10.884733 4.767196 10.253490 9.500582 2.499452 12.869860 5.916385 13.737396 3.701434 14.336519 5.491510 10.985554 10.827036 12.396246 0.000000 11.138088 8.303457 7.143139 10.493806 5.329375 8.900737 7.670384 7.684228 11.168006 9.945902 4.268903 9.131946 6.658424 8.891748 9.958670 11.606685 10.634015 2.144739 3.002775 12.572796 4.802453 12.954468 3.060775 13.385070 4.299801 11.336011 1.100667 6.911876 9.115284 11.181605 5.257037 10.909790 9.567275 3.085309 13.097404 5.874942 13.742703 3.190931 14.461409 5.139452 10.760348 10.865668 12.298966 1.769173 0.000000 11.867651 9.473598 7.411520 11.579860 5.796707 9.750072 8.218430 8.492537 12.381090 10.628755 4.568023 10.185427 7.076845 9.278540 10.432795 13.011591 11.962624 2.165937 3.397344 13.774067 4.838906 14.334626 2.676910 14.674130 4.054171 12.830427 1.098194 7.888432 9.312740 12.179179 5.859816 11.287186 10.915906 3.718344 14.215821 5.912050 15.167768 2.469034 15.738610 4.751701 12.321188 12.321086 13.819525 1.765161 1.768656 0.000000 0.993006 5.058230 6.709910 3.645175 6.939975 3.228392 4.637235 4.380887 4.808753 1.978794 8.365347 3.907841 6.105979 3.872082 2.492511 7.168451 6.011711 10.555117 9.172717 5.028816 9.110519 7.318711 11.155739 6.363173 10.495596 8.462354 11.532474 5.340113 4.602518 2.852586 6.657182 2.321153 6.223544 8.852498 4.418110 8.737434 8.341462 12.240637 6.816635 11.160780 8.800573 8.516688 9.305283 11.232292 11.846675 12.474106 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3163468 0.0706487 0.0594169</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  </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="310">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310</array>
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0696</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.0822 -152.8162 -137.1373</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.0024 21.6543 17.5837</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7370 -6.4709 9.2079 3.0024 21.6543 17.5837</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">106.9651 31.4450 -81.1124 24.4335 -33.3270 -86.3066 71.8857 61.4637 2.2944 31.1255</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17557.9112 -984.1478 -3352.5036 -22.1948 264.8599 -227.2559 -530.1068 161.4804 -342.3276 -3417.0479 -3444.1063 -595.3845 -34.9469 6.2632 -40.9434</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.471267"
                                 y3="1.388567"
                                 z3="3.212649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.469812"
                                 y3="-0.344353"
                                 z3="-0.578642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.90019"
                                 y3="0.535598"
                                 z3="2.724978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.205087"
                                 y3="0.370052"
                                 z3="0.835405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.320188"
                                 y3="0.086661"
                                 z3="0.49432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.860827"
                                 y3="0.56517"
                                 z3="1.57712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.560375"
                                 y3="0.650968"
                                 z3="2.113309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.495659"
                                 y3="0.330744"
                                 z3="1.242657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.353852"
                                 y3="0.088649"
                                 z3="0.045126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.129381"
                                 y3="1.142117"
                                 z3="2.850007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.587125"
                                 y3="-0.214922"
                                 z3="-0.083585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.8721"
                                 y3="0.159509"
                                 z3="0.521224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.021813"
                                 y3="0.417247"
                                 z3="1.812633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.253195"
                                 y3="1.215492"
                                 z3="3.378953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.079552"
                                 y3="1.461281"
                                 z3="3.743024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.490068"
                                 y3="-0.747242"
                                 z3="-1.97074">
                              <property dictRef="g:atomicType">
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                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
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                           <bond atomRefs2="a9 a17" order="S"/>
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                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
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                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                        </bondArray>
                        <formula concise="C22H20N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.2469999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H20N2O3/c1-14-5-3-7-17(11-14)23-21(26)16-9-10-20(25)19(13-16)22(27)24-18-8-4-6-15(2)12-18/h3-13,23-25H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,25,24,23,22,21,20,14,15,19,17,8,18,16,7,11,9,6,10,13,12,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:47OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s4;s1s6;s5;s2s4s6;s3s5s7;s7;s10s14;;s9s16;;s11s18;s9;s11;s16;s18;s20s22;s21s23;s16;s18;s8;s14;s4;s5;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.533947 7.697764 9.887828 6.686181 10.908821 8.923760 4.359194 0.000000 1.814955 3.224964 7.347578 1.029997 6.854134 2.535056 4.954257 3.936163 2.093131 2.524874 8.238420 2.050072 6.412160 4.925759 3.908029 4.553477 3.395815 10.112075 8.711620 2.538561 9.299499 4.762260 10.983329 3.942082 10.612384 5.912399 10.823071 4.384678 5.960444 0.000000 6.181723 4.049468 3.226630 5.835845 1.021985 3.849204 2.543646 2.491748 6.893967 4.864904 2.071094 4.462622 2.062974 3.937296 4.902615 8.268623 6.942923 3.927105 2.515640 8.196388 3.376096 9.370163 4.731424 9.334091 4.505565 8.686855 4.917018 1.959269 4.459802 6.262309 0.000000 2.686759 5.872957 4.854851 5.083500 5.859889 3.461582 3.444415 3.901535 6.444002 2.180713 7.179479 4.809101 4.664911 2.171328 1.097828 8.868964 7.568363 9.590681 8.266494 6.871385 7.640311 9.171259 9.927812 8.270103 9.045875 10.098937 10.789633 4.995994 2.523765 4.409194 5.942623 0.000000 5.397654 2.188441 8.552253 2.746466 7.036714 4.281731 6.334118 4.922587 2.169267 5.368307 8.085358 2.780647 7.331172 7.091752 6.686266 2.187779 1.092290 9.144527 7.934992 3.441715 9.426955 3.444370 10.341435 3.919228 10.454526 2.754889 9.344118 4.446012 8.173728 3.759491 6.105913 7.547981 0.000000 8.294039 5.342411 4.882578 7.498241 2.624609 5.890572 4.795968 4.638289 8.306739 7.041364 2.183512 6.136732 4.012562 6.173399 7.161851 9.159877 8.003122 2.171761 1.099405 9.695911 3.451981 10.425513 3.429250 10.659876 3.902825 9.215780 2.744491 3.823232 6.589927 8.106602 2.262616 8.201109 7.003967 0.000000 3.605608 4.884999 9.632333 2.625840 9.085493 4.810981 7.242814 6.192454 2.188159 4.705589 10.445277 4.008182 8.697843 7.144865 6.003308 3.937850 3.452152 12.188425 10.809594 1.097300 11.552532 3.443689 13.140215 2.176627 12.842785 5.457554 12.768862 6.519811 8.139782 2.288684 8.427199 6.274848 4.345867 10.109824 0.000000 8.500868 7.614976 2.198661 9.037692 2.753047 6.668043 4.289460 5.317955 10.273272 7.095275 2.176890 7.748734 2.793263 4.973605 6.370300 11.884047 10.518171 3.954851 3.445146 11.457853 1.090682 12.909208 3.457481 12.711202 2.190706 12.366597 5.474124 5.351374 4.607367 9.194895 3.753697 7.051219 9.744177 4.348838 11.477150 0.000000 7.588738 6.349927 12.525812 5.347122 11.274382 7.752107 10.157820 8.812104 3.926744 8.294174 12.398958 6.343519 11.375227 10.546571 9.705842 2.179326 3.441484 13.476149 12.279505 3.439481 13.717229 1.096118 14.691000 2.180556 14.789408 2.763027 13.583994 8.601563 11.629997 5.836515 10.378530 10.242041 4.352923 11.330827 4.346601 13.951016 0.000000 11.873879 9.549493 6.359951 11.584995 5.347483 9.621207 7.747270 8.219010 12.520156 10.491317 3.924890 10.200083 6.354430 8.835559 10.142961 13.454113 12.288302 2.180036 3.428416 13.886176 3.451966 14.722972 1.096321 14.916824 2.179848 13.454884 2.764031 7.693372 8.737109 12.059366 5.807015 11.002234 11.289978 4.337118 14.201021 4.360662 15.631410 0.000000 6.101123 6.408734 11.908461 4.588118 11.091989 7.016677 9.496341 8.311394 3.441036 7.132062 12.376412 5.902538 10.887966 9.550643 8.470329 3.447389 3.922759 13.855034 12.537270 2.168547 13.583223 2.179890 14.934577 1.095694 14.799734 4.732819 14.224749 8.420279 10.575555 4.625568 10.320518 8.775527 5.014913 11.711162 2.501184 13.624464 2.510529 15.954017 0.000000 10.916645 9.475041 4.712207 11.182582 4.660660 8.926787 6.674159 7.524463 12.316487 9.505105 3.425531 9.833643 5.165971 7.469725 8.860490 13.661301 12.364100 3.445669 3.899330 13.585872 2.164704 14.803910 2.174084 14.764564 1.095913 13.930764 4.729785 7.317895 7.110299 11.458549 5.481583 9.561242 11.476771 4.998727 13.713538 2.514141 15.798966 2.505111 15.733363 0.000000 7.925342 4.862118 11.093721 5.266516 9.423088 7.013022 8.991442 7.590358 4.203952 8.052872 10.289715 5.525005 9.871996 9.798441 9.386221 2.178708 2.864644 10.925759 9.901458 4.867145 11.646840 3.281836 12.206249 4.494934 12.519793 1.106155 10.821501 6.989438 10.870684 6.177159 8.474356 10.211121 2.820668 8.904610 5.943507 12.079263 3.523335 13.044596 5.399092 13.565043 0.000000 7.913738 4.820893 11.096801 5.251699 9.339262 6.987085 8.961432 7.558986 4.194801 8.034589 10.201973 5.496975 9.839863 9.776508 9.369299 2.179070 2.849676 10.777412 9.753134 4.869162 11.604684 3.296318 12.107256 4.506410 12.467869 1.105959 10.620753 6.958678 10.851737 6.168159 8.340521 10.199125 2.791694 8.702790 5.945837 12.073071 3.546187 12.942656 5.415287 13.539832 1.777622 0.000000 8.546041 6.012236 12.372720 5.938120 10.756373 7.999698 10.156969 8.746771 4.640658 8.893976 11.682402 6.483753 11.144285 10.847576 10.284005 2.181352 3.464018 12.353035 11.306062 4.878781 13.060797 2.658676 13.657862 4.070523 13.967869 1.103545 12.224928 8.247445 11.938828 6.733361 9.787769 11.019871 3.827271 10.281657 5.956792 13.470117 2.404106 14.505532 4.757535 15.023704 1.786369 1.786649 0.000000 10.697642 7.414300 7.074677 9.669841 5.007970 8.298481 7.276293 7.109797 10.293376 9.487653 4.125467 8.364595 6.385480 8.625141 9.631683 10.730864 9.758357 2.183970 2.725436 11.698453 4.904682 12.076009 3.426515 12.511373 4.604637 10.485866 1.104470 6.244463 8.967031 10.368072 4.756917 10.659201 8.703147 2.517432 12.228149 5.973548 12.868862 3.748749 13.586588 5.553577 10.148297 9.815703 11.467262 0.000000 11.301972 8.014974 7.287128 10.303949 5.390533 8.872827 7.727044 7.630978 10.941130 10.056384 4.346509 8.974617 6.723492 9.078617 10.147060 11.361983 10.391074 2.177796 3.065490 12.362360 4.879274 12.727251 3.099895 13.179235 4.355841 11.080955 1.107380 6.761026 9.362237 11.002118 5.291713 11.170974 9.316225 3.156357 12.895079 5.948982 13.516364 3.220774 14.264053 5.194668 10.580787 10.533281 12.063277 1.781133 0.000000 12.005740 8.979658 7.541651 11.203039 5.830000 9.624352 8.255979 8.333274 11.913911 10.718805 4.622596 9.858690 7.123778 9.531694 10.677907 12.446639 11.438703 2.178804 3.425690 13.319275 4.901712 13.788363 2.712673 14.184298 4.105609 12.217345 1.104025 7.566485 9.694963 11.842082 5.863021 11.653366 10.384633 3.747928 13.797585 5.974982 14.598459 2.504281 15.256492 4.807093 11.833628 11.574554 13.203281 1.786860 1.781132 0.000000 0.987778 5.263935 6.706875 3.632623 7.095789 3.278850 4.702639 4.425609 4.766947 2.001507 8.511259 4.000322 6.173955 3.906843 2.510553 7.220739 6.084809 10.755882 9.357277 4.853185 9.250371 7.265833 11.338250 6.206605 10.653242 8.601694 11.757085 5.351987 4.636264 2.690398 6.857823 2.316674 6.363455 9.033228 4.101439 8.842300 8.290330 12.433852 6.588458 11.311512 8.841962 8.835766 9.401824 11.461747 12.056078 12.705356 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2988517 0.0721133 0.0582658</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= 290 290 290 290 290 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="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= 20503 NPrTT= 105738 LenC2= 15187 LenP2D= 45838.</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= 310 RedAO= T EigKep= 4.46D-04 NBF= 310</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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= 286 286 286 286 286 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">-1183.48671263303</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1183.38528519756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.101427435464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1183.79306224859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.407777051024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1183.87559636215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082534113562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.01711485103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141518488876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.02272321011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005608359087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.02402969401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001306483896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.02438901477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000359320756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.02442677904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037764273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.02443002317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003244131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.02444509783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015074656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.02443816790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006929926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.02444633645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008168553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.02444667732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000340871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.02444668374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.02444668387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.02444668391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.02444668398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</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">-1184.02444668</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">1.179362518594e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.089790271448e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.561391969743e+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=      310664 IEndB=      310664 NGot=   939524096 MDV=   939326483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939326483 LenY=   939229942</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">8.32919541e-01 1.27364403e+00 4.97545557e-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 6 6 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">0.028797027 0.013956330 0.012456976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021874556 -0.020571226 -0.065260957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039715371 -0.022505810 0.058968452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004412720 -0.002379121 -0.003523431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004190661 -0.004261349 0.000528006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003344915 -0.003919982 -0.001549160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009037576 -0.000548114 0.000351566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001186208 -0.002753074 -0.008961934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016567845 0.006490243 0.015787142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008760883 -0.002600439 0.000852068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020758947 0.007541862 0.002698126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029404231 0.017953075 0.061533142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033923810 0.022418780 -0.059287710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009604552 0.000982169 0.006592950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001423696 -0.000925187 -0.001427786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003691696 -0.000919980 -0.002392795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006337649 -0.002657568 -0.009568661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001554812 0.002643641 -0.005767338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003781397 -0.002254173 0.005247087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001338551 -0.000030115 -0.000335216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002143135 -0.004160609 0.016236831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002996552 -0.001484453 -0.003460090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003801734 -0.001359984 -0.001476742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010206212 0.001686292 0.008019769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006469236 -0.004475547 0.004770639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001758623 -0.003772594 -0.011429049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001848323 0.000613472 -0.011943033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001990105 0.002083653 0.001359261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008642 -0.000966072 -0.000716312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005182136 0.002115215 -0.004220748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000821549 0.000011634 0.003359856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001761052 0.004497677 0.004939845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002703472 0.000664682 0.002730610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005695052 0.003613967 -0.003974705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001134113 0.002597651 0.007370492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000733836 0.001304881 -0.003774276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005063866 -0.001811256 -0.003642319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005435737 -0.001345991 -0.003655047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003467974 0.000379246 0.002184340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002164892 -0.001331238 0.002365137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002700568 -0.003067199 -0.000880650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002276844 0.002288082 -0.002601022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004670292 -0.000514748 -0.000181786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002879464 0.003291890 -0.001270987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001368241 -0.003183922 -0.003545340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004046697 -0.000686581 0.000194235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000504136 -0.002648107 -0.003699436</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065260957</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013385447</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04572295062</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04576372661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040775985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04583787774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074151132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04584490729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007029554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04583991672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004990568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04584924205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009325322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04585001054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000768497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04585001801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04585001827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04585001843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04585001848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1184.04585002</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.178166386824e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.053574882934e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.543860221035e+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=      310664 IEndB=      310664 NGot=   939524096 MDV=   939326483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939326483 LenY=   939229942</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="310">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310</array>
                     <array dataType="xsd:string" dictRef="x:label" size="310">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="310">-18.837458 -18.739694 -18.739638 -14.046006 -14.038396 -10.013822 -10.011917 -10.006129 -9.953290 -9.952141 -9.943743 -9.937182 -9.935745 -9.932833 -9.931250 -9.916464 -9.913528 -9.906877 -9.906514 -9.904792 -9.902082 -9.898495 -9.897472 -9.894509 -9.893196 -9.892202 -9.887527 -1.012616 -0.953494 -0.952708 -0.866215 -0.862384 -0.807290 -0.773030 -0.771868 -0.722564 -0.713725 -0.697381 -0.695044 -0.675660 -0.673345 -0.621685 -0.620407 -0.611966 -0.601389 -0.582863 -0.561213 -0.554081 -0.540986 -0.526835 -0.523996 -0.506068 -0.498323 -0.471899 -0.470542 -0.446836 -0.441529 -0.432966 -0.425737 -0.410518 -0.407612 -0.406178 -0.404730 -0.392956 -0.388081 -0.379833 -0.378613 -0.375709 -0.371079 -0.369093 -0.365445 -0.363020 -0.359755 -0.352546 -0.347204 -0.338746 -0.335085 -0.331307 -0.323952 -0.320745 -0.312927 -0.309861 -0.305912 -0.298667 -0.298402 -0.268726 -0.265013 -0.249554 -0.230945 -0.216960 -0.216683 -0.213736 -0.208807 -0.194418 -0.193945 -0.090762 -0.081996 -0.038342 -0.035001 -0.033375 -0.024922 -0.003560 -0.000853 0.032889 0.045803 0.070385 0.090647 0.093674 0.098425 0.101594 0.103594 0.104485 0.110656 0.111178 0.130759 0.132785 0.137520 0.143113 0.145472 0.148181 0.149422 0.153645 0.157274 0.163094 0.166239 0.169999 0.171964 0.178169 0.180426 0.185482 0.189335 0.198426 0.204280 0.207359 0.214389 0.227678 0.236201 0.241245 0.242666 0.247934 0.248922 0.252714 0.253360 0.258397 0.262952 0.265328 0.265617 0.268398 0.277041 0.279416 0.290482 0.296021 0.297646 0.302644 0.303083 0.307472 0.311739 0.321352 0.322127 0.328311 0.332116 0.338586 0.341538 0.350132 0.355662 0.356377 0.361246 0.363233 0.364269 0.371623 0.373065 0.374830 0.378808 0.380963 0.383267 0.386318 0.391666 0.398490 0.402393 0.408934 0.412617 0.415874 0.417951 0.418409 0.421443 0.424373 0.431632 0.435650 0.440010 0.450155 0.454979 0.464027 0.473900 0.479829 0.484837 0.491972 0.495845 0.497320 0.501549 0.509078 0.528605 0.530566 0.534689 0.543435 0.554848 0.578654 0.591472 0.597695 0.603596 0.614446 0.620428 0.629769 0.634094 0.637556 0.643629 0.649636 0.662945 0.672033 0.689151 0.693630 0.700382 0.711076 0.723075 0.735320 0.740394 0.747480 0.781613 0.789273 0.798366 0.806901 0.816257 0.858704 0.876783 0.881331 0.889341 0.897147 0.902351 0.914609 0.924396 0.939077 0.941364 0.950509 0.958337 0.968426 0.975155 0.976354 0.991317 1.007109 1.023365 1.032614 1.042131 1.048047 1.070111 1.079775 1.081825 1.089575 1.089667 1.099508 1.104862 1.137999 1.153799 1.155815 1.169536 1.183756 1.185487 1.204720 1.211062 1.250782 1.272273 1.285333 1.302970 1.313183 1.331526 1.366199 1.385190 1.427649 1.438092 1.467889 1.483160 1.494241 1.689962 1.721468 1.747914 22.256808 22.314595 22.334301 22.491533 22.526093 22.555226 22.559108 22.565445 22.568040 22.588260 22.607018 22.629055 22.631904 22.658834 22.663607 22.678571 22.699640 22.703846 22.709222 22.773808 22.785378 22.788031 31.512134 31.525299 41.476296 41.561316 41.569378</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="310">29.116965 29.117469 29.117379 22.044267 22.043624 15.956770 15.956685 15.956106 15.956858 15.956742 15.952814 15.954002 15.952989 15.952816 15.954208 15.956515 15.956235 15.955190 15.955342 15.953729 15.955605 15.955133 15.955140 15.954393 15.953342 15.956097 15.955929 2.579384 2.428936 2.439252 2.118755 2.117617 1.579681 1.540671 1.537919 1.686454 1.666887 1.559458 1.569936 1.690000 1.686048 1.463966 1.487504 1.750212 1.616347 1.670418 1.591534 1.423899 1.496062 1.598962 1.524205 1.621817 1.535675 1.419729 1.420666 1.283012 1.272585 1.434968 1.532617 1.445872 1.295528 1.355538 1.319776 1.747505 1.272478 1.325533 1.390784 1.291473 1.004189 1.834255 1.109694 1.434098 1.492851 1.836283 2.005171 1.225355 1.205280 1.281819 1.711740 1.185713 1.453626 1.595103 1.389831 1.408691 1.431627 1.355339 1.516281 1.408330 1.763970 1.192033 1.171461 2.382367 2.397356 1.536977 1.511746 1.722240 1.707650 1.592952 1.384671 1.409008 1.571151 1.537871 1.844303 2.114282 1.437564 1.654991 1.333227 1.338198 1.615079 1.227240 1.161545 1.609956 1.570320 1.764731 1.540510 1.497735 1.591876 1.383856 1.322482 1.226603 1.647550 1.520911 1.439101 1.384027 1.268784 1.122352 1.741396 1.746266 1.314085 0.897178 1.479792 1.296687 1.732730 1.510803 1.119301 1.624680 1.312436 1.447901 1.332764 1.417389 1.460057 1.295033 1.456662 1.385595 1.401299 1.458064 1.364338 1.712912 1.552943 1.385828 1.448763 1.506970 1.333911 1.352694 1.639747 1.589720 1.847127 1.763307 1.300556 1.575586 1.550102 1.509030 1.586139 1.658876 2.159843 1.956815 1.976604 1.633851 1.711342 1.736380 1.775971 1.737010 1.858106 2.244517 1.564238 1.816545 1.801247 1.657468 1.818714 2.015628 1.834152 1.747831 1.598119 2.010613 2.056937 2.328619 2.232671 2.363099 1.643170 2.493006 2.283273 1.611547 2.202599 2.008499 1.627822 1.849279 2.346035 2.136018 1.810008 2.336807 1.977851 1.637968 2.091475 2.447329 2.496239 2.460911 2.161136 2.223028 3.119260 2.230919 2.700818 3.093495 3.175032 2.503605 2.344168 2.344947 1.964176 2.155055 2.497643 2.525376 2.427859 2.643160 2.489917 2.492824 2.423108 2.292312 2.490778 2.625111 2.930960 2.365242 2.622260 2.965710 2.791988 2.865219 2.846502 2.942772 2.849059 2.721493 2.874848 2.798628 2.914369 2.801227 2.776314 2.950570 2.838123 2.925142 2.846790 2.862413 2.946862 2.910955 2.875341 2.865788 2.525378 2.836663 2.628311 2.902716 2.946554 2.774416 2.799714 2.959296 2.752259 2.797317 2.990259 2.803270 2.758809 2.701894 2.767916 2.686143 2.560805 2.922448 2.692368 2.720022 2.890798 2.896483 2.899015 3.094384 3.645032 3.705878 3.306473 3.155750 5.027536 5.069998 5.110921 57.411120 57.410185 57.410181 57.412483 57.403920 57.412425 57.409340 57.407132 57.408587 57.402715 57.402852 57.395902 57.396851 57.388759 57.387314 57.393193 57.395706 57.397502 57.396477 57.384836 57.382609 57.383415 80.071095 80.071479 105.845378 105.844536 105.843358</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.178166386824D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6848.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-14T02:34:39.000+01:00</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 C C 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">-0.466312 -0.243932 -0.215395 -0.491605 -0.496546 0.090966 0.289012 -0.507801 0.497795 0.235571 0.515408 0.133483 0.094582 -0.359472 -0.405157 0.503771 -0.481114 0.519911 -0.632651 -0.487593 -0.362696 -0.478059 -0.442054 -0.182608 -0.214884 -0.828223 -0.825528 0.293272 0.267604 0.352305 0.324336 0.232293 0.310040 0.235501 0.230773 0.309524 0.239410 0.237707 0.224115 0.227594 0.234811 0.233953 0.222051 0.224689 0.237755 0.227282 0.376119</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="90">-10.01382 -10.01192 -10.00613 -9.95329 -9.95214 -9.94374 -9.93718 -9.93574 -9.93283 -9.93125 -9.91646 -9.91353 -9.90688 -9.90651 -9.90479 -9.90208 -9.89849 -9.89747 -9.89451 -9.89320 -9.89220 -9.88753 -1.01262 -0.95349 -0.95271 -0.86622 -0.86238 -0.80729 -0.77303 -0.77187 -0.72256 -0.71373 -0.69738 -0.69504 -0.67566 -0.67335 -0.62169 -0.62041 -0.61197 -0.60139 -0.58286 -0.56121 -0.55408 -0.54099 -0.52683 -0.52400 -0.50607 -0.49832 -0.47190 -0.47054 -0.44684 -0.44153 -0.43297 -0.42574 -0.41052 -0.40761 -0.40618 -0.40473 -0.39296 -0.38808 -0.37983 -0.37861 -0.37571 -0.37108 -0.36909 -0.36544 -0.36302 -0.35976 -0.35255 -0.34720 -0.33875 -0.33509 -0.33131 -0.32395 -0.32074 -0.31293 -0.30986 -0.30591 -0.29867 -0.29840 -0.26873 -0.26501 -0.24955 -0.23094 -0.21696 -0.21668 -0.21374 -0.20881 -0.19442 -0.19394</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.09076 -0.08200 -0.03834 -0.03500 -0.03338 -0.02492 -0.00356 -0.00085 0.03289 0.04580 0.07039 0.09065 0.09367 0.09842 0.10159 0.10359 0.10448 0.11066 0.11118 0.13076 0.13278 0.13752 0.14311 0.14547 0.14818 0.14942 0.15364 0.15727 0.16309 0.16624 0.17000 0.17196 0.17817 0.18043 0.18548 0.18934 0.19843 0.20428 0.20736 0.21439 0.22768 0.23620 0.24124 0.24267 0.24793 0.24892 0.25271 0.25336 0.25840 0.26295 0.26533 0.26562 0.26840 0.27704 0.27942 0.29048 0.29602 0.29765 0.30264 0.30308 0.30747 0.31174 0.32135 0.32213 0.32831 0.33212 0.33859 0.34154 0.35013 0.35566 0.35638 0.36125 0.36323 0.36427 0.37162 0.37307 0.37483 0.37881 0.38096 0.38327 0.38632 0.39167 0.39849 0.40239 0.40893 0.41262 0.41587 0.41795 0.41841 0.42144 0.42437 0.43163 0.43565 0.44001 0.45015 0.45498 0.46403 0.47390 0.47983 0.48484 0.49197 0.49584 0.49732 0.50155 0.50908 0.52861 0.53057 0.53469 0.54344 0.55485 0.57865 0.59147 0.59770 0.60360 0.61445 0.62043 0.62977 0.63409 0.63756 0.64363 0.64964 0.66294 0.67203 0.68915 0.69363 0.70038 0.71108 0.72307 0.73532 0.74039 0.74748 0.78161 0.78927 0.79837 0.80690 0.81626 0.85870 0.87678 0.88133 0.88934 0.89715 0.90235 0.91461 0.92440 0.93908 0.94136 0.95051 0.95834 0.96843 0.97516 0.97635 0.99132 1.00711 1.02336 1.03261 1.04213 1.04805 1.07011 1.07977 1.08182 1.08957 1.08967 1.09951 1.10486 1.13800 1.15380 1.15582 1.16954 1.18376 1.18549 1.20472 1.21106 1.25078 1.27227 1.28533 1.30297 1.31318 1.33153 1.36620 1.38519 1.42765 1.43809 1.46789 1.48316 1.49424 1.68996 1.72147 1.74791 22.25681 22.31460 22.33430 22.49153 22.52609 22.55523 22.55911 22.56545 22.56804 22.58826 22.60702 22.62906 22.63190 22.65883 22.66361 22.67857 22.69964 22.70385 22.70922 22.77381 22.78538 22.78803 31.51213 31.52530 41.47630 41.56132 41.56938</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="310">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">26  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">27  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">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="310">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="310">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="310">1.13224 0.85956 0.93786 0.90331 1.08701 1.27528 1.10991 0.35713 0.49831 0.34801 1.13250 0.85921 0.96916 0.86781 1.28230 1.04123 1.05834 0.43840 0.37128 0.27157 1.13251 0.85920 0.97095 0.86593 1.18706 1.04309 1.14927 0.33814 0.39451 0.33282 1.15913 0.83106 0.82265 0.77043 0.96799 1.11726 1.03906 0.10169 0.42877 0.25364 1.15913 0.83110 0.82152 0.76234 0.98423 1.14649 0.99171 0.19587 0.45605 0.13602 1.17430 0.81381 0.74558 0.50198 0.91984 0.82693 0.87422 -0.03952 0.18215 -0.06696 1.17432 0.81385 0.74842 0.48895 0.89712 0.81636 0.90259 -0.09706 0.14995 -0.18290 1.17436 0.81384 0.74770 0.62599 0.91323 0.77673 0.92383 0.08084 0.20972 0.15295 1.17439 0.81407 0.76639 0.29831 0.85028 0.82559 0.89499 -0.12888 0.13425 -0.11581 1.17446 0.81382 0.77163 0.35754 0.76551 0.82790 0.92640 0.00313 0.14852 -0.04429 1.17440 0.81408 0.76679 0.29489 0.84040 0.80724 0.92165 -0.15262 0.18299 -0.16316 1.17449 0.81394 0.78348 0.25502 0.86229 0.77485 0.85995 0.12602 0.15168 0.07520 1.17450 0.81395 0.78595 0.25203 0.90820 0.75645 0.83177 0.06908 0.17484 0.11590 1.17441 0.81397 0.75708 0.56757 0.94138 0.75541 0.90450 0.08433 0.19235 0.14941 1.17431 0.81410 0.74412 0.54599 0.91401 0.82585 0.90154 0.06866 0.25486 0.15230 1.17444 0.81399 0.75859 0.39551 0.91871 0.77167 0.87627 -0.26417 0.15373 -0.08723 1.17433 0.81397 0.74682 0.58829 0.95971 0.79599 0.87706 0.15862 0.22398 0.14150 1.17443 0.81405 0.75980 0.37427 0.91345 0.76070 0.89557 -0.24029 0.18359 -0.13104 1.17432 0.81401 0.74246 0.58757 0.92452 0.81124 0.89908 0.23992 0.26258 0.16718 1.17433 0.81411 0.74618 0.56096 0.90706 0.81737 0.90463 0.08969 0.25358 0.20417 1.17434 0.81409 0.75087 0.56265 0.88842 0.78004 0.95913 0.02509 0.22995 0.18478 1.17439 0.81408 0.75092 0.55408 0.92397 0.79783 0.89141 0.15754 0.23379 0.15858 1.17438 0.81409 0.75037 0.55351 0.92015 0.78361 0.91100 0.14803 0.25005 0.11677 1.17441 0.81413 0.75646 0.50902 0.93050 0.78293 0.89175 0.08810 0.20606 0.03429 1.17442 0.81410 0.75572 0.52871 0.93147 0.75628 0.91503 0.10018 0.23057 -0.00222 1.17419 0.81430 0.72308 0.73582 0.93482 0.91687 0.87977 0.25143 0.21769 0.16596 1.17419 0.81433 0.72340 0.73241 0.93504 0.92414 0.87222 0.25173 0.23063 0.15253 0.50846 0.23733 0.50729 0.20826 0.47815 0.13372 0.49756 0.18150 0.51190 0.26400 0.50573 0.18610 0.51547 0.26012 0.51599 0.25924 0.50582 0.18422 0.51641 0.25078 0.51600 0.25262 0.51626 0.26113 0.51594 0.25993 0.50772 0.25809 0.50789 0.25863 0.51163 0.26895 0.51017 0.26513 0.50693 0.25575 0.51008 0.26445 0.47472 0.14052</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 C C 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">-0.508605 -0.291796 -0.273487 -0.491685 -0.484448 0.067677 0.288399 -0.419177 0.486407 0.255365 0.513331 0.123086 0.117340 -0.340417 -0.395745 0.488486 -0.480270 0.495471 -0.622880 -0.472092 -0.369360 -0.456587 -0.421957 -0.187664 -0.204268 -0.813937 -0.810624 0.254207 0.284457 0.388132 0.320945 0.224096 0.308175 0.224418 0.224766 0.309958 0.232811 0.231372 0.222609 0.224129 0.234190 0.233477 0.219427 0.224706 0.237320 0.225471 0.384768</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">1.24013768e+00 6.05024712e-01 5.59018226e-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">3.1521 1.5378 1.4209</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7841</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.8091 -159.7402 -131.9580</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.7304 23.7977 15.2592</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.9733 -12.9044 14.8777 8.7304 23.7977 15.2592</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">129.4924 -8.7814 -50.7785 36.4505 -27.4425 -103.1712 94.3438 35.0811 -22.9608 30.6610</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17154.9065 -753.9190 -3606.4389 44.1903 340.7726 -251.0871 -690.9484 373.0935 -419.9181 -3455.3045 -3546.1722 -716.7800 -1.5519 57.6452 31.7523</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">-1184.04585</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.434E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.919E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.4671016,-9.5941285,11.0612302,6.4908158,17.6930147,11.3448292</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H20N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2401377 0.6050247 0.5590182</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.47126697"
                        y3="1.38856669"
                        z3="3.21264917">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000119063 -0.000055172 -0.000113974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000058702 0.000012311 -0.000098349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000064366 0.000014222 0.000080693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000093419 0.000162152 0.000033257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000047897 -0.000020101 -0.000008174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000094397 0.000022786 -0.000107558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000036004 0.000034695 0.000091131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000026945 0.000064326 -0.000041926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000043281 0.000017754 -0.000024914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000135601 -0.000030764 -0.000000583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000013251 -0.000021668 -0.000050099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000033964 -0.000116638 0.000272257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000165068 0.000001202 -0.000117058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000047688 -0.000050757 -0.000032491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000091699 0.000022439 0.000069305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000027596 -0.000005972 0.000053046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000028738 -0.000008628 -0.000068068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000013830 0.000012727 0.000023760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000031231 0.000029132 -0.000021175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001437 0.000010265 0.000016633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000069322 -0.000022102 -0.000000192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000017183 0.000016969 -0.000011864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003917 -0.000037656 -0.000011467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010651 -0.000025716 -0.000000813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000022553 0.000020477 0.000005393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007391 0.000005973 -0.000008857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005986 0.000012179 0.000003356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007475 -0.000030369 0.000030457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000009046 -0.000000693 -0.000001810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000008514 -0.000045724 0.000026554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000013941 0.000016465 0.000002317</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a20 a35" order="S"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H20N2O3/c1-14-5-3-7-17(11-14)23-21(26)16-9-10-20(25)19(13-16)22(27)24-18-8-4-6-15(2)12-18/h3-13,23-25H,1-2H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000207172</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H20N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
            <molecule cmlx:templateRef="mol"
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                        id="a46"
                        x3="-6.77226"
                        y3="-0.89805"
                        z3="-4.09942"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.54157"
                        y3="1.78007"
                        z3="4.1168"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
               </bondArray>
               <formula concise="C22H20N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.2469999999998</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/C22H20N2O3/c1-14-5-3-7-17(11-14)23-21(26)16-9-10-20(25)19(13-16)22(27)24-18-8-4-6-15(2)12-18/h3-13,23-25H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,25,24,23,22,21,20,14,15,19,17,8,18,16,7,11,9,6,10,13,12,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:47OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s4;s1s6;s5;s2s4s6;s3s5s7;s7;s10s14;;s9s16;;s11s18;s9;s11;s16;s18;s20s22;s21s23;s16;s18;s8;s14;s4;s5;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s1;/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-3611.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=000207172-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000207172</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 12 12 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 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</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 0 0 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">0.000257 0.000063 0.154990 0.025283</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">-1.995756e-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">2147.5024479911</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">310</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">728</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">310</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">95</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="2.471267"
                                 y3="1.388567"
                                 z3="3.212649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.469812"
                                 y3="-0.344353"
                                 z3="-0.578642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.90019"
                                 y3="0.535598"
                                 z3="2.724978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.205087"
                                 y3="0.370052"
                                 z3="0.835405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.320188"
                                 y3="0.086661"
                                 z3="0.49432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.860827"
                                 y3="0.56517"
                                 z3="1.57712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.560375"
                                 y3="0.650968"
                                 z3="2.113309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.495659"
                                 y3="0.330744"
                                 z3="1.242657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.353852"
                                 y3="0.088649"
                                 z3="0.045126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.129381"
                                 y3="1.142117"
                                 z3="2.850007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.587125"
                                 y3="-0.214922"
                                 z3="-0.083585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.8721"
                                 y3="0.159509"
                                 z3="0.521224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.021813"
                                 y3="0.417247"
                                 z3="1.812633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.253195"
                                 y3="1.215492"
                                 z3="3.378953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.079552"
                                 y3="1.461281"
                                 z3="3.743024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.490068"
                                 y3="-0.747242"
                                 z3="-1.97074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.297514"
                                 y3="-0.49667"
                                 z3="-1.245851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.808771"
                                 y3="-0.81314"
                                 z3="-2.147068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.605621"
                                 y3="-0.499544"
                                 z3="-1.47602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.614832"
                                 y3="0.425267"
                                 z3="0.613518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.797417"
                                 y3="-0.238129"
                                 z3="0.658837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.739457"
                                 y3="-0.407616"
                                 z3="-1.395379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.014469"
                                 y3="-0.831565"
                                 z3="-1.398394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.796332"
                                 y3="0.176412"
                                 z3="-0.1078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.99768"
                                 y3="-0.548706"
                                 z3="-0.014911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.412763"
                                 y3="-1.377072"
                                 z3="-3.351658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.804603"
                                 y3="-1.146482"
                                 z3="-3.629535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.635133"
                                 y3="-0.139186"
                                 z3="0.260795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.082069"
                                 y3="1.443642"
                                 z3="4.056003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.379345"
                                 y3="0.789015"
                                 z3="1.760067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.536974"
                                 y3="0.068225"
                                 z3="-0.161949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.308739"
                                 y3="1.901141"
                                 z3="4.722423">
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                           <atom elementType="H"
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                                 x3="3.323074"
                                 y3="-0.749159"
                                 z3="-1.669894">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.665526"
                                 y3="-0.47736"
                                 z3="-2.0456">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.661509"
                                 y3="0.877842"
                                 z3="1.612048">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.780531"
                                 y3="-0.011971"
                                 z3="1.72568">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
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                                 y3="-0.598955"
                                 z3="-1.951798">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.960089"
                                 y3="-1.065965"
                                 z3="-1.901164">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.765074"
                                 y3="0.43742"
                                 z3="0.33261">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.934846"
                                 y3="-0.563915"
                                 z3="0.552993">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a41"
                                 x3="4.941909"
                                 y3="-2.377084"
                                 z3="-3.308613">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a42"
                                 x3="4.801328"
                                 y3="-0.762122"
                                 z3="-4.038047">
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                           <atom elementType="H"
                                 id="a43"
                                 x3="6.414215"
                                 y3="-1.493067"
                                 z3="-3.800493">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.01213"
                                 y3="-0.598176"
                                 z3="-4.169165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.626705"
                                 y3="-2.227133"
                                 z3="-3.793358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.772265"
                                 y3="-0.898054"
                                 z3="-4.099415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.541572"
                                 y3="1.780073"
                                 z3="4.116798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                        </bondArray>
                        <formula concise="C22H20N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.2469999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H20N2O3/c1-14-5-3-7-17(11-14)23-21(26)16-9-10-20(25)19(13-16)22(27)24-18-8-4-6-15(2)12-18/h3-13,23-25H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,25,24,23,22,21,20,14,15,19,17,8,18,16,7,11,9,6,10,13,12,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:47OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s4;s1s6;s5;s2s4s6;s3s5s7;s7;s10s14;;s9s16;;s11s18;s9;s11;s16;s18;s20s22;s21s23;s16;s18;s8;s14;s4;s5;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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13.565043 0.000000 7.913737 4.820893 11.096801 5.251699 9.339261 6.987085 8.961432 7.558986 4.194800 8.034588 10.201973 5.496975 9.839863 9.776507 9.369299 2.179069 2.849676 10.777412 9.753134 4.869162 11.604684 3.296318 12.107256 4.506410 12.467869 1.105959 10.620753 6.958678 10.851737 6.168159 8.340521 10.199125 2.791693 8.702790 5.945836 12.073070 3.546187 12.942656 5.415287 13.539832 1.777622 0.000000 8.546041 6.012237 12.372720 5.938120 10.756373 7.999699 10.156969 8.746771 4.640658 8.893976 11.682403 6.483753 11.144286 10.847576 10.284006 2.181352 3.464019 12.353036 11.306062 4.878782 13.060798 2.658676 13.657863 4.070523 13.967869 1.103546 12.224928 8.247446 11.938829 6.733362 9.787769 11.019872 3.827271 10.281658 5.956792 13.470117 2.404106 14.505533 4.757535 15.023705 1.786370 1.786650 0.000000 10.697643 7.414301 7.074678 9.669842 5.007970 8.298481 7.276294 7.109797 10.293376 9.487653 4.125467 8.364596 6.385480 8.625142 9.631683 10.730865 9.758357 2.183969 2.725437 11.698453 4.904683 12.076009 3.426515 12.511373 4.604637 10.485866 1.104470 6.244463 8.967032 10.368073 4.756918 10.659201 8.703148 2.517433 12.228149 5.973548 12.868862 3.748749 13.586588 5.553577 10.148298 9.815703 11.467262 0.000000 11.301972 8.014974 7.287128 10.303949 5.390533 8.872827 7.727045 7.630977 10.941130 10.056383 4.346508 8.974617 6.723492 9.078618 10.147060 11.361983 10.391074 2.177796 3.065490 12.362360 4.879275 12.727251 3.099895 13.179234 4.355841 11.080955 1.107381 6.761026 9.362238 11.002119 5.291714 11.170974 9.316225 3.156357 12.895079 5.948982 13.516364 3.220775 14.264053 5.194668 10.580788 10.533281 12.063277 1.781133 0.000000 12.005740 8.979658 7.541652 11.203040 5.830000 9.624353 8.255980 8.333274 11.913911 10.718805 4.622596 9.858691 7.123778 9.531694 10.677907 12.446639 11.438704 2.178805 3.425691 13.319275 4.901713 13.788364 2.712674 14.184297 4.105609 12.217344 1.104026 7.566485 9.694964 11.842082 5.863022 11.653366 10.384633 3.747928 13.797585 5.974982 14.598459 2.504282 15.256492 4.807093 11.833629 11.574554 13.203282 1.786860 1.781132 0.000000 0.987778 5.263935 6.706875 3.632623 7.095789 3.278850 4.702639 4.425609 4.766947 2.001507 8.511260 4.000322 6.173955 3.906843 2.510553 7.220739 6.084809 10.755882 9.357277 4.853184 9.250371 7.265832 11.338250 6.206605 10.653242 8.601694 11.757085 5.351987 4.636263 2.690398 6.857822 2.316675 6.363455 9.033229 4.101439 8.842300 8.290330 12.433852 6.588457 11.311513 8.841962 8.835765 9.401825 11.461748 12.056078 12.705356 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H20N2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.655079"
                                 y3="-3.202983"
                                 z3="0.189664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.602507"
                                 y3="0.942259"
                                 z3="-0.10845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.737927"
                                 y3="-2.518254"
                                 z3="-0.280943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.358204"
                                 y3="-0.613025"
                                 z3="0.031914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.172737"
                                 y3="-0.26323"
                                 z3="0.049527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.020947"
                                 y3="-1.400968"
                                 z3="0.019928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.396437"
                                 y3="-1.959149"
                                 z3="-0.022077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.341812"
                                 y3="-1.020453"
                                 z3="-0.050584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.497996"
                                 y3="0.237732"
                                 z3="0.01008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.306555"
                                 y3="-2.791724"
                                 z3="0.117177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.448074"
                                 y3="0.369898"
                                 z3="-0.002639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.019613"
                                 y3="-0.259517"
                                 z3="-0.023749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.864055"
                                 y3="-1.611697"
                                 z3="-0.100864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.072568"
                                 y3="-3.338433"
                                 z3="0.065015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.266804"
                                 y3="-3.750903"
                                 z3="0.136623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.608754"
                                 y3="2.429773"
                                 z3="-0.110706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.424275"
                                 y3="1.650559"
                                 z3="-0.094222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.68779"
                                 y3="2.500479"
                                 z3="0.176183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.475792"
                                 y3="1.775091"
                                 z3="0.209239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.768332"
                                 y3="-0.398562"
                                 z3="0.098556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.657801"
                                 y3="-0.331908"
                                 z3="-0.248734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.867593"
                                 y3="1.785781"
                                 z3="-0.021506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.892787"
                                 y3="1.791206"
                                 z3="-0.067689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.941812"
                                 y3="0.376594"
                                 z3="0.082739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.866832"
                                 y3="0.395008"
                                 z3="-0.278101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.512759"
                                 y3="3.942135"
                                 z3="-0.225344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.694284"
                                 y3="4.007192"
                                 z3="0.372692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.495151"
                                 y3="0.061585"
                                 z3="-0.150693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.894169"
                                 y3="-4.061237"
                                 z3="0.067618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.544854"
                                 y3="-1.623476"
                                 z3="0.102951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.390986"
                                 y3="0.367536"
                                 z3="0.237811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.508992"
                                 y3="-4.819364"
                                 z3="0.207063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.442831"
                                 y3="2.125375"
                                 z3="-0.160645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.536014"
                                 y3="2.312127"
                                 z3="0.401858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.828449"
                                 y3="-1.491255"
                                 z3="0.17901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.633627"
                                 y3="-1.411276"
                                 z3="-0.403544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.786222"
                                 y3="2.383654"
                                 z3="-0.033461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.845004"
                                 y3="2.334038"
                                 z3="-0.090807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.917812"
                                 y3="-0.116578"
                                 z3="0.151679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.803492"
                                 y3="-0.14282"
                                 z3="-0.463671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.014603"
                                 y3="4.24037"
                                 z3="-1.166873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.917793"
                                 y3="4.369081"
                                 z3="0.603438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.510188"
                                 y3="4.413892"
                                 z3="-0.205504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.887561"
                                 y3="4.333817"
                                 z3="1.052669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.546361"
                                 y3="4.534143"
                                 z3="-0.589978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.655212"
                                 y3="4.353033"
                                 z3="0.792078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.737039"
                                 y3="-4.185819"
                                 z3="0.244628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                        </bondArray>
                        <formula concise="C22H20N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.2469999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H20N2O3/c1-14-5-3-7-17(11-14)23-21(26)16-9-10-20(25)19(13-16)22(27)24-18-8-4-6-15(2)12-18/h3-13,23-25H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,25,24,23,22,21,20,14,15,19,17,8,18,16,7,11,9,6,10,13,12,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:47OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s4;s1s6;s5;s2s4s6;s3s5s7;s7;s10s14;;s9s16;;s11s18;s9;s11;s16;s18;s20s22;s21s23;s16;s18;s8;s14;s4;s5;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2988517 0.0721133 0.0582658</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= 20503 NPrTT= 105738 LenC2= 15187 LenP2D= 45838.</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= 310 RedAO= T EigKep= 4.46D-04 NBF= 310</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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= 286 286 286 286 286 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">-1183.52119793180</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1183.65973119395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138533262158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1183.74118929249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081458098534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1183.18359891158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.557590380912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.01089814017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.827299228590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.03961593077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028717790599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04552411470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005908183933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04580681418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000282699477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04586015659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053342416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04587979850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019641913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04582665616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000053142343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04584049644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013840273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04583780658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002689853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04584092304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003116461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04584103341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04584103608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04584103625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04584103631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.04584103637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</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">-1184.04584104</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.178166388854e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.053574829898e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.543860152016e+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=      311176 IEndB=      311176 NGot=   939524096 MDV=   939325971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939325971 LenY=   939229430</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= 939523312 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= 590000000 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= 2.04D-14 1.00D-09 XBig12= 1.04D+03 1.59D+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= 2.04D-14 1.00D-09 XBig12= 3.18D+02 3.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 9.36D-01 6.12D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 3.97D-04 1.63D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 6.67D-08 2.49D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 9.19D-12 2.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 3.25D-15 2.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.89D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 695 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 301.02 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">456.619 -7.168 333.843 8.527 0.642 112.601</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">768.900 -23.141 676.380 26.819 4.034 174.666</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">PT6058.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-14T03:00:12.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-18.83745 -18.73969 -18.73964 -14.04602 -14.03840 -10.01382 -10.01192 -10.00613 -9.95329 -9.95214 -9.94375 -9.93719 -9.93574 -9.93283 -9.93125 -9.91647 -9.91352 -9.90687 -9.90651 -9.90480 -9.90209 -9.89849 -9.89748 -9.89451 -9.89319 -9.89220 -9.88752 -1.01261 -0.95350 -0.95271 -0.86622 -0.86238 -0.80729 -0.77303 -0.77186 -0.72257 -0.71373 -0.69738 -0.69505 -0.67566 -0.67334 -0.62168 -0.62041 -0.61197 -0.60139 -0.58286 -0.56121 -0.55408 -0.54099 -0.52683 -0.52399 -0.50607 -0.49833 -0.47190 -0.47054 -0.44684 -0.44153 -0.43297 -0.42574 -0.41052 -0.40761 -0.40618 -0.40473 -0.39296 -0.38808 -0.37983 -0.37861 -0.37571 -0.37108 -0.36909 -0.36544 -0.36302 -0.35975 -0.35255 -0.34721 -0.33875 -0.33508 -0.33131 -0.32395 -0.32074 -0.31293 -0.30986 -0.30592 -0.29867 -0.29840 -0.26873 -0.26502 -0.24955 -0.23094 -0.21696 -0.21668 -0.21374 -0.20881 -0.19442 -0.19395</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.09076 -0.08200 -0.03834 -0.03500 -0.03337 -0.02492 -0.00356 -0.00085 0.03289 0.04580 0.07038 0.09065 0.09368 0.09842 0.10159 0.10360 0.10448 0.11065 0.11117 0.13076 0.13279 0.13752 0.14311 0.14547 0.14818 0.14942 0.15365 0.15728 0.16310 0.16624 0.17000 0.17197 0.17817 0.18044 0.18548 0.18933 0.19842 0.20428 0.20735 0.21438 0.22767 0.23618 0.24123 0.24267 0.24791 0.24891 0.25275 0.25337 0.25839 0.26295 0.26533 0.26563 0.26840 0.27704 0.27939 0.29049 0.29603 0.29766 0.30262 0.30308 0.30746 0.31173 0.32135 0.32213 0.32833 0.33213 0.33858 0.34152 0.35014 0.35567 0.35636 0.36125 0.36320 0.36428 0.37161 0.37307 0.37483 0.37881 0.38096 0.38327 0.38633 0.39165 0.39849 0.40240 0.40892 0.41271 0.41587 0.41792 0.41839 0.42143 0.42435 0.43164 0.43566 0.43998 0.45016 0.45498 0.46401 0.47390 0.47983 0.48484 0.49198 0.49584 0.49730 0.50155 0.50908 0.52860 0.53058 0.53467 0.54343 0.55485 0.57865 0.59146 0.59769 0.60360 0.61443 0.62043 0.62977 0.63409 0.63755 0.64364 0.64963 0.66297 0.67204 0.68916 0.69363 0.70039 0.71107 0.72307 0.73531 0.74039 0.74748 0.78160 0.78926 0.79835 0.80689 0.81625 0.85868 0.87679 0.88132 0.88934 0.89714 0.90233 0.91462 0.92441 0.93908 0.94135 0.95051 0.95835 0.96840 0.97514 0.97635 0.99130 1.00708 1.02337 1.03262 1.04214 1.04806 1.07011 1.07972 1.08183 1.08957 1.08964 1.09950 1.10486 1.13795 1.15379 1.15580 1.16952 1.18373 1.18547 1.20472 1.21105 1.25078 1.27228 1.28532 1.30295 1.31317 1.33153 1.36618 1.38518 1.42766 1.43810 1.46787 1.48315 1.49424 1.68997 1.72147 1.74791 22.25681 22.31459 22.33430 22.49153 22.52609 22.55522 22.55911 22.56544 22.56804 22.58826 22.60702 22.62905 22.63191 22.65883 22.66361 22.67857 22.69964 22.70385 22.70922 22.77381 22.78537 22.78804 31.51212 31.52530 41.47630 41.56132 41.56938</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 C C 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">-0.508616 -0.291838 -0.273542 -0.491691 -0.484478 0.067615 0.288431 -0.419221 0.486308 0.255387 0.513251 0.123238 0.117453 -0.340466 -0.395701 0.488576 -0.480346 0.495443 -0.622722 -0.472045 -0.369395 -0.456533 -0.422043 -0.187647 -0.204226 -0.813990 -0.810592 0.254218 0.284460 0.388124 0.320961 0.224102 0.308129 0.224404 0.224770 0.309933 0.232800 0.231401 0.222620 0.224111 0.234195 0.233476 0.219433 0.224702 0.237313 0.225468 0.384771</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">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 C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.123846 -0.291838 -0.273542 -0.103567 -0.163517 0.067615 0.288431 -0.165003 0.486308 0.255387 0.513251 0.123238 0.117453 -0.056005 -0.171599 0.488576 -0.172218 0.495443 -0.398319 -0.247275 -0.059463 -0.223733 -0.190642 0.034973 0.019885 -0.126885 -0.123109</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">1.25670264e+00 -7.19933489e-01 3.44267489e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.56618878e+02 -7.16803130e+00 3.33842581e+02 8.52666069e+00 6.42141591e-01 1.12600975e+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">-3.8117 -0.6457 -0.0008 0.0003 0.0009 4.2338 7.8411 15.1919 24.1599</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">7.5931 15.1431 24.1260 30.8130 38.2257 40.4553 44.3966 69.7677 82.9025 95.4973 117.5525 150.1792 153.1894 178.2481 209.3416 210.3285 228.3438 240.5475 258.4909 270.7820 299.9706 323.9156 328.4419 352.1456 371.0670 391.2837 399.8076 429.3078 433.1306 442.0327 443.4938 512.9974 516.7413 525.0331 533.4120 556.6470 563.9595 577.0368 595.6785 640.5747 650.8515 665.4821 680.1178 699.2517 701.6618 734.7890 737.6594 754.5242 756.0755 779.6856 803.4840 804.5204 823.3540 830.0219 850.0609 875.9678 887.3401 902.1192 922.1674 927.9297 938.0632 938.2594 944.1692 971.9850 983.0969 984.8814 985.6480 995.7277 1002.4569 1013.4117 1047.6973 1050.9443 1064.1255 1096.8815 1100.2722 1102.9158 1120.9812 1160.0307 1174.1580 1182.5188 1182.5621 1190.7073 1220.4643 1240.4443 1264.1971 1275.6999 1286.1750 1301.6917 1307.7222 1316.7217 1382.2061 1387.0854 1395.8900 1397.7775 1397.8959 1400.5720 1409.0414 1437.2965 1468.0509 1468.9732 1469.3278 1473.9673 1482.5108 1485.2885 1486.9772 1532.6886 1553.9112 1578.2396 1585.1087 1602.2994 1603.8548 1613.3181 1621.0128 1621.9503 1638.2661 2976.1571 2978.2610 3057.6413 3057.8913 3084.7034 3085.6985 3097.4206 3115.8513 3116.3833 3120.4456 3125.1614 3130.4684 3149.4470 3155.1533 3167.9919 3179.0817 3200.6062 3390.8767 3535.3667 3597.8982</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">1.3221 2.1956 4.6334 5.0716 5.3033 1.0688 4.7631 5.5886 5.3478 6.1834 6.4603 5.1127 5.6008 5.1941 3.0540 3.0677 5.5417 4.2886 4.8923 4.5621 5.6723 4.9774 3.7958 1.3084 6.9182 3.7958 3.8289 3.4864 6.4479 2.8188 2.8764 5.1562 5.1316 4.4127 4.7194 7.2004 2.9910 3.6858 5.9770 7.2800 1.4735 4.6687 6.6789 1.9047 2.1163 6.1456 5.0559 5.5675 3.6518 1.5420 1.5359 4.6857 1.2608 1.5323 7.4300 1.4314 1.3396 4.4520 1.3933 3.2474 2.5220 1.4054 1.5531 1.3460 1.3622 5.6748 5.7852 1.3250 1.6115 1.6439 1.5596 1.5699 2.7214 1.6564 2.1638 1.7474 1.8218 1.1705 1.7633 1.0928 1.0821 1.7822 2.7446 3.3182 2.7139 2.2668 2.3522 1.4802 1.5331 1.5413 6.5744 4.7371 3.1122 1.2316 1.7100 5.2962 2.6207 3.2450 1.5324 1.3809 1.1720 1.0540 2.3646 1.4990 1.9427 2.2412 3.1034 6.1026 4.5495 5.1886 5.3925 6.1030 6.1703 5.4730 2.6458 1.0384 1.0369 1.0954 1.0976 1.0991 1.0996 1.0913 1.0872 1.0903 1.0904 1.0873 1.0906 1.0961 1.0991 1.0945 1.0928 1.0949 1.0796 1.0757 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0000 0.0003 0.0016 0.0028 0.0046 0.0010 0.0055 0.0160 0.0217 0.0332 0.0526 0.0679 0.0774 0.0972 0.0789 0.0800 0.1702 0.1462 0.1926 0.1971 0.3007 0.3077 0.2413 0.0956 0.5612 0.3424 0.3606 0.3786 0.7127 0.3245 0.3333 0.7995 0.8073 0.7167 0.7912 1.3145 0.5605 0.7231 1.2496 1.7600 0.3678 1.2182 1.8202 0.5487 0.6139 1.9550 1.6209 1.8675 1.2300 0.5523 0.5842 1.7869 0.5036 0.6220 3.1633 0.6471 0.6214 2.1347 0.6981 1.6475 1.3075 0.7289 0.8157 0.7492 0.7757 3.2432 3.3114 0.7740 0.9542 0.9947 1.0086 1.0216 1.8156 1.1742 1.5433 1.2523 1.3488 0.9281 1.4323 0.9003 0.8916 1.4888 2.4087 3.0082 2.5555 2.1735 2.2926 1.4777 1.5447 1.5745 7.4003 5.3699 3.5729 1.4177 1.9688 6.1210 3.0657 3.9496 1.9458 1.7557 1.4908 1.3491 3.0619 1.9484 2.5308 3.1019 4.4151 8.9560 6.7349 7.8485 8.1728 9.3591 9.5527 8.4830 4.1839 5.4193 5.4191 6.0338 6.0468 6.1619 6.1689 6.1685 6.2191 6.2390 6.2556 6.2569 6.2968 6.4056 6.4463 6.4721 6.5071 6.6084 7.3139 7.9213 8.1326</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">1.2575 2.5387 0.5567 0.4867 4.1005 0.5895 1.0165 4.0608 1.3982 0.5101 1.5398 0.6783 5.0450 5.2138 0.1535 6.6986 0.2205 2.5887 0.3627 3.0920 14.5769 10.9634 17.8155 120.1777 2.0607 0.9713 0.1839 0.5650 2.8798 1.9842 13.9768 2.3582 5.9093 10.6944 3.0996 45.0751 12.8826 0.4675 19.5266 8.1880 27.7924 27.4794 12.0937 23.5155 23.5030 0.6394 23.4036 5.7358 2.5384 4.3406 52.0083 11.7088 72.8325 93.8807 2.4689 15.3407 5.0104 9.9857 9.2907 11.5282 5.5190 17.4949 19.6943 0.2027 1.4505 1.5351 0.3078 3.5641 2.1564 2.8051 18.5306 17.7626 130.4816 16.8826 23.3677 36.8529 85.8839 2.9176 12.1088 1.0607 2.2517 2.7664 49.2582 179.1241 43.1139 35.9034 52.6444 42.1075 2.8130 82.8224 117.2748 13.9601 1.4477 13.8935 19.0548 3.0946 68.2590 136.7770 110.3306 5.8077 12.6266 14.5572 55.9204 114.5500 140.4399 258.3779 465.8543 90.1057 9.9838 100.1950 58.2437 168.1422 4.0707 89.1939 42.8642 34.5738 33.4093 21.1409 20.8517 24.5724 15.0114 20.5458 6.2830 20.6739 13.5452 8.9184 20.3588 32.2048 32.8559 4.0012 6.9240 7.7014 137.9842 11.9442 78.6374</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 6 6 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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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="135">10.92 21.79 34.71 44.33 55.00 58.21 63.88 100.38 119.28 137.40 169.13 216.07 220.41 256.46 301.20 302.62 328.54 346.09 371.91 389.59 431.59 466.04 472.55 506.66 533.88 562.97 575.23 617.68 623.18 635.99 638.09 738.09 743.47 755.40 767.46 800.89 811.41 830.23 857.05 921.64 936.43 957.48 978.54 1006.07 1009.53 1057.20 1061.33 1085.59 1087.82 1121.79 1156.03 1157.52 1184.62 1194.21 1223.05 1260.32 1276.68 1297.95 1326.79 1335.08 1349.66 1349.94 1358.45 1398.47 1414.46 1417.02 1418.13 1432.63 1442.31 1458.07 1507.40 1512.07 1531.04 1578.17 1583.04 1586.85 1612.84 1669.02 1689.35 1701.38 1701.44 1713.16 1755.97 1784.72 1818.90 1835.45 1850.52 1872.84 1881.52 1894.47 1988.68 1995.70 2008.37 2011.09 2011.26 2015.11 2027.29 2067.95 2112.20 2113.52 2114.03 2120.71 2133.00 2137.00 2139.43 2205.19 2235.73 2270.73 2280.61 2305.35 2307.59 2321.20 2332.27 2333.62 2357.10 4282.02 4285.05 4399.26 4399.62 4438.19 4439.63 4456.49 4483.01 4483.77 4489.62 4496.40 4504.04 4531.35 4539.56 4558.03 4573.98 4604.95 4878.71 5086.60 5176.57</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.368494</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.393331</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.394275</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.308626</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1183.677347</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1183.652510</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1183.651566</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1183.737215</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">180.265</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.537</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">99.937</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">8.558</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.187</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.237</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.053</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.160</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.961</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.821</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.544</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.935</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.140</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.902</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.670</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.899</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.869</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.347</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.826</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.049</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.825</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.041</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.798</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.892</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.799</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.672</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.674</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.727</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.591</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.693</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.674</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.417</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.628</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.290</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.712</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.729</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.571</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.157</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.743</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.532</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.766</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.471</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.791</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.406</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.861</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.794</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.398</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.848</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.820</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.803</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.375</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.868</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.626</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.872</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.213</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.618</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.880</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">38</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.457</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.389027</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.013862</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.1942 -1.8299 0.8750</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7838</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-147.3715 -126.8922 -166.2053</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-25.0608 -0.1138 -1.9038</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.5486 19.9308 -19.3823 -25.0608 -0.1138 -1.9038</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">63.2848 -79.0597 -1.0836 78.2588 58.6222 -0.2365 -0.5630 -1.7264 12.0140 -8.1858</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17083.8633 -3893.1206 -217.5605 -344.5718 103.6592 -348.0468 -46.8688 -1.5713 -1.4300 -3468.6155 -3468.9185 -841.1911 -13.9708 -17.0647 -3.3355</array>
                  </list>
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</module>
