<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000202508</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-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="-0.75605"
                        y3="-0.22412"
                        z3="0.02334"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.87449"
                        y3="1.31632"
                        z3="1.31709"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.96311"
                        y3="0.12261"
                        z3="-0.37822"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.9514"
                        y3="-1.12124"
                        z3="0.29293"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.05873"
                        y3="-2.04677"
                        z3="-0.55752"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.32583"
                        y3="0.28537"
                        z3="0.22546"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.93566"
                        y3="-1.16626"
                        z3="-1.13948"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.87254"
                        y3="0.47449"
                        z3="0.44534"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.59772"
                        y3="0.09622"
                        z3="0.52296"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.99424"
                        y3="1.44888"
                        z3="-0.04926"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.42919"
                        y3="-1.06882"
                        z3="-0.01793"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.63776"
                        y3="2.62591"
                        z3="0.62658"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.79139"
                        y3="-1.13618"
                        z3="0.31349"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.68655"
                        y3="1.53251"
                        z3="-1.26572"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.85524"
                        y3="-2.05892"
                        z3="-0.82416"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.60185"
                        y3="0.05712"
                        z3="1.97862"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.99557"
                        y3="3.87114"
                        z3="0.10422"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.57167"
                        y3="-2.19096"
                        z3="-0.16435"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.04223"
                        y3="2.78014"
                        z3="-1.78589"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.64157"
                        y3="-3.11298"
                        z3="-1.29973"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.70191"
                        y3="3.95025"
                        z3="-1.10009"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.99845"
                        y3="-3.18033"
                        z3="-0.97152"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.61103"
                        y3="0.00485"
                        z3="3.18187"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.98771"
                        y3="-1.10912"
                        z3="-0.08428"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.00411"
                        y3="-1.4797"
                        z3="1.33577"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.64096"
                        y3="-2.86041"
                        z3="0.06082"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.6369"
                        y3="-2.53188"
                        z3="-1.36138"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.90047"
                        y3="0.95643"
                        z3="-0.44933"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.27496"
                        y3="0.78153"
                        z3="1.21749"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.93686"
                        y3="-1.65744"
                        z3="-1.08791"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.1262"
                        y3="-0.91612"
                        z3="-2.20582"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.05442"
                        y3="2.56663"
                        z3="1.5526"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.23812"
                        y3="-0.36544"
                        z3="0.94207"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.94835"
                        y3="0.62689"
                        z3="-1.81455"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.21009"
                        y3="-2.00554"
                        z3="-1.0780"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.71594"
                        y3="4.77989"
                        z3="0.63445"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.62832"
                        y3="-2.24325"
                        z3="0.0931"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.58215"
                        y3="2.83889"
                        z3="-2.72889"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.19397"
                        y3="-3.8822"
                        z3="-1.9264"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.98093"
                        y3="4.92097"
                        z3="-1.50597"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.60939"
                        y3="-4.00148"
                        z3="-1.3420"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.61269"
                        y3="-0.0334"
                        z3="4.2151"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <formula concise="C 20 H 19 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2194999999998</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/C20H19NO2/c1-2-20(17-11-5-3-6-12-17,18-13-7-4-8-14-18)23-19(22)21-15-9-10-16-21/h1,3-8,11-14H,9-10,15-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,22,17,19,18,20,4,5,12,14,13,15,6,7,10,11,8,9,3,2,1/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:42OO1NCCCCC3CC3C3C3C3C3C3C2C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s2s3;s1;s9;s9;s10;s11;s10;s11;s9;s12;s13;s14;s15;s17s19;s18s20;s16;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/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-20406.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=000202508.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000202508</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="42">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">8 9 8 6 7 8 5 6 24 25 7 26 27 28 29 30 31 10 11 16 12 14 13 15 17 32 18 33 19 34 20 35 23 21 36 22 37 21 38 22 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.383 1.4781 1.2119 1.4993 1.4971 1.4112 1.5417 1.5409 1.1029 1.104 1.5412 1.104 1.1026 1.1117 1.1104 1.1142 1.1117 1.5213 1.5301 1.4562 1.4033 1.4022 1.4035 1.3999 1.397 1.096 1.3963 1.0903 1.3977 1.0908 1.3984 1.0965 1.2044 1.3984 1.0887 1.3996 1.0888 1.3983 1.0882 1.3976 1.0885 1.0885 1.0885 1.0339</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">8 6 6 7 5 5 5 6 6 24 4 4 4 7 7 26 3 3 3 4 4 28 3 3 3 5 5 30 1 1 2 1 1 1 10 10 11 9 9 12 9 9 13 10 10 17 11 11 18 10 10 19 11 11 20 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">9 7 8 8 6 24 25 24 25 25 7 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 2 3 3 10 11 16 11 16 16 12 14 14 13 15 15 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 22 37 37 21 38 38 22 39 39 19 40 40 20 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">121.7865 108.352 116.1267 119.8174 106.7855 111.2232 110.7203 110.8827 110.9244 106.3665 106.6937 110.6454 111.2649 110.9025 110.9881 106.4091 106.7097 106.9146 111.5064 111.5768 112.7914 107.2325 106.6471 111.8637 106.9105 112.5745 111.4587 107.2902 124.8689 108.6538 126.2828 107.7141 102.3097 109.5521 113.7287 113.5236 109.3529 119.8958 120.5334 119.5527 118.7165 121.2858 119.9972 120.1661 119.7843 120.0301 119.8542 119.9916 120.1542 120.1157 120.3633 119.5207 119.8961 119.8187 120.285 120.1212 119.7467 120.1306 120.1632 119.8452 119.9916 120.1637 119.7976 120.0383 120.1571 119.8185 120.0243 119.8657 120.0684 120.0648 119.9321 119.979 120.0889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">9 16 9 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">16 23 16 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">23 42 23 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">2 25 2 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.6694</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7661</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.2493</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4672</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">9 9 8 8 8 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 6 6 6 24 24 24 25 25 25 5 5 5 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 11 11 16 16 1 1 10 10 16 16 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 10 10 32 32 11 11 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">2 3 10 11 16 4 28 29 4 28 29 5 30 31 5 30 31 1 2 1 2 7 26 27 7 26 27 7 26 27 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 12 14 12 14 12 14 13 15 13 15 13 15 17 32 17 32 19 34 19 34 18 33 18 33 20 35 20 35 21 36 21 36 22 37 22 37 21 38 21 38 22 39 22 39 19 40 19 40 20 41 20 41 17 40 17 40 18 41 18 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-6.1842 169.0106 -69.45 170.4125 54.4722 21.3523 -98.1602 144.9263 -116.9105 123.5771 6.6635 -22.1025 -145.587 97.2379 114.3549 -9.1296 -126.3048 154.9428 -29.9482 21.6843 -163.2067 -1.1857 119.547 -122.3816 119.9153 -119.352 -1.2806 -122.0449 -1.3122 116.7592 -12.0983 104.3494 -134.8722 -133.4157 -16.968 103.8105 108.6306 -134.9218 -14.1433 14.0557 137.0976 -102.2876 -106.5124 16.5295 137.1443 135.4277 -101.5304 19.0843 87.241 -91.2084 -160.1228 21.4278 -34.2392 147.3114 -177.2309 2.5014 66.9133 -113.3543 -61.1465 118.5859 -179.8137 -1.4212 -1.3491 177.0434 179.7634 -0.0186 1.3087 -178.4732 179.8354 -0.2152 0.0995 -179.9511 -179.8238 0.0309 -0.0948 179.7599 0.4886 -179.9687 -177.9 1.6428 -0.037 -179.9806 -179.9863 0.07 -0.4091 179.8131 179.3746 -0.4031 0.0276 179.992 -179.8264 0.138 0.4192 -179.9552 -179.1217 0.5038 -0.0302 -179.9729 179.9134 -0.0293 -0.4592 179.9152 179.318 -0.3076 0.0349 179.9776 -179.9294 0.0133</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">239</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 15576 NPrTT= 79941 LenC2= 13869 LenP2D= 43973.</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= 268 RedAO= T EigKep= 7.49D-04 NBF= 268</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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 41 out of a maximum of 239</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="120">0.00119 0.00154 0.00297 0.00342 0.00366 0.01282 0.01467 0.01650 0.01690 0.01877 0.02065 0.02088 0.02092 0.02098 0.02102 0.02106 0.02107 0.02114 0.02115 0.02116 0.02118 0.02121 0.02127 0.02134 0.02174 0.02393 0.02707 0.02842 0.03258 0.03795 0.04677 0.04731 0.05070 0.05418 0.05661 0.05835 0.06262 0.06792 0.06966 0.07420 0.07532 0.07839 0.08077 0.08177 0.08473 0.09051 0.09742 0.10409 0.11012 0.13133 0.15810 0.15919 0.15968 0.15993 0.15999 0.16000 0.16002 0.16008 0.16035 0.16043 0.20426 0.21081 0.21822 0.21953 0.22010 0.22038 0.22136 0.22902 0.23284 0.23681 0.23781 0.24647 0.25980 0.26786 0.26928 0.28322 0.28528 0.28804 0.30870 0.31296 0.32103 0.32269 0.32301 0.32459 0.32654 0.32852 0.33271 0.33310 0.33533 0.33704 0.33934 0.34165 0.34809 0.34815 0.34953 0.34964 0.34985 0.34990 0.35004 0.35030 0.37565 0.38667 0.40793 0.41595 0.41758 0.41866 0.42606 0.43472 0.44959 0.45420 0.45649 0.45812 0.45912 0.46056 0.47031 0.48281 0.48628 0.52389 0.87972 1.02828</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.14729513D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00094249 0.00000044</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000054 0.00000049</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="229">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="229">2.69504 2.85925 2.37613 2.80706 2.80563 2.59015 2.93328 2.92498 2.08395 2.08929 2.92500 2.08439 2.08926 2.09305 2.08529 2.09468 2.08403 2.91123 2.93110 2.79465 2.66907 2.67972 2.67662 2.67396 2.67001 2.06766 2.66736 2.07006 2.66470 2.07099 2.67081 2.06532 2.32561 2.67024 2.07053 2.67242 2.07063 2.67465 2.07082 2.67097 2.07117 2.07113 2.07085 2.02990 2.04640 1.97288 2.10929 2.20099 1.80824 1.97055 1.92159 1.95600 1.92031 1.88664 1.80721 1.97180 1.92060 1.95712 1.91981 1.88670 1.79834 1.92377 1.92713 1.95310 1.98312 1.87814 1.79666 1.92819 1.93349 1.94502 1.97906 1.88137 2.17991 1.90876 2.19450 1.89968 1.81424 1.91938 1.95647 1.98790 1.87820 2.13508 2.06358 2.08444 2.08169 2.11660 2.08274 2.09824 2.08361 2.10115 2.10120 2.09010 2.09187 2.10088 2.08476 2.09755 2.09789 2.08110 2.10416 2.09932 2.08892 2.09488 2.09848 2.08825 2.09645 2.09570 2.09198 2.09550 2.10117 2.08758 2.09443 2.08773 2.09819 2.09725 2.08480 2.09876 2.09963 3.21319 3.12356 3.11038 3.16319 -0.06239 3.08465 -1.12563 3.06970 1.06325 0.19163 -1.89516 2.31526 -2.94277 1.25362 -0.81914 0.21475 -1.86377 2.33581 -2.93449 1.27018 -0.81343 3.11951 -0.01658 -0.01389 3.13321 0.65744 2.77873 -1.39397 2.77735 -1.38455 0.72594 -1.39557 0.72572 2.83621 -0.51754 1.54885 -2.60285 -2.64719 -0.58080 1.55069 1.53635 -2.68044 -0.54895 -0.53073 1.53603 -2.62056 -2.66184 -0.59508 1.53151 1.52123 -2.69519 -0.56860 2.05385 -1.07375 -2.23230 0.92329 -0.09451 3.06108 2.78494 -0.42771 0.73612 -2.47653 -1.46280 1.60774 -3.13772 -0.01680 -0.01029 3.11063 3.12965 -0.01337 0.00163 -3.14139 3.08134 -0.06630 0.00941 -3.13823 -3.08511 0.06571 -0.01462 3.13620 0.00972 3.13910 -3.11099 0.01839 -0.00058 3.13955 -3.13612 0.00401 0.00764 -3.13897 -3.13252 0.00406 0.01108 -3.13492 -3.13986 -0.00267 -0.00041 3.13762 -3.12975 0.00828 -0.00308 3.13939 3.13998 -0.00074 -0.00823 3.13692 3.13838 0.00035 -0.00215 3.13856 -3.13932 0.00139</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">0.000068 0.000007 0.005339 0.000943</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.458869e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">8 9 8 6 7 8 5 6 24 25 7 26 27 28 29 30 31 10 11 16 12 14 13 15 17 32 18 33 19 34 20 35 23 21 36 22 37 21 38 22 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4262 1.513 1.2574 1.4854 1.4847 1.3706 1.5522 1.5478 1.1028 1.1056 1.5478 1.103 1.1056 1.1076 1.1035 1.1085 1.1028 1.5406 1.5511 1.4789 1.4124 1.418 1.4164 1.415 1.4129 1.0942 1.4115 1.0954 1.4101 1.0959 1.4133 1.0929 1.2307 1.413 1.0957 1.4142 1.0957 1.4154 1.0958 1.4134 1.096 1.096 1.0958 1.0742</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">8 6 6 7 5 5 5 6 6 24 4 4 4 7 7 26 3 3 3 4 4 28 3 3 3 5 5 30 1 1 2 1 1 1 10 10 11 9 9 12 9 9 13 10 10 17 11 11 18 10 10 19 11 11 20 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">9 7 8 8 6 24 25 24 25 25 7 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 2 3 3 10 11 16 11 16 16 12 14 14 13 15 15 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 22 37 37 21 38 38 22 39 39 19 40 40 20 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">117.2502 113.0376 120.8537 126.1072 103.6046 112.9043 110.0991 112.0705 110.0259 108.0966 103.5455 112.9757 110.0425 112.1347 109.9972 108.1001 103.0375 110.2241 110.4165 111.9046 113.6243 107.6096 102.9411 110.4773 110.781 111.4415 113.3921 107.7946 124.8998 109.3638 125.7356 108.8439 103.9483 109.9727 112.0974 113.898 107.6131 122.3312 118.2346 119.4294 119.2719 121.2723 119.3321 120.2202 119.3818 120.3873 120.3901 119.7539 119.8551 120.3713 119.448 120.1806 120.2004 119.2382 120.5593 120.282 119.6865 120.0279 120.2342 119.6481 120.1176 120.0748 119.8614 120.0632 120.3884 119.6093 120.0018 119.6182 120.2176 120.1638 119.4502 120.25 120.2997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">9 16 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">16 23 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">23 42 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">2 25 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">184.1024</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.9665</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.2119</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">9 9 8 8 8 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 6 6 6 24 24 24 25 25 25 5 5 5 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 11 11 16 16 1 1 10 10 16 16 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 10 10 32 32 11 11 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">2 3 10 11 16 4 28 29 4 28 29 5 30 31 5 30 31 1 2 1 2 7 26 27 7 26 27 7 26 27 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 12 14 12 14 12 14 13 15 13 15 13 15 17 32 17 32 19 34 19 34 18 33 18 33 20 35 20 35 21 36 21 36 22 37 22 37 21 38 21 38 22 39 22 39 19 40 19 40 20 41 20 41 17 40 17 40 18 41 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-3.5747 176.7376 -64.4939 175.8806 60.9199 10.9796 -108.5847 132.6549 -168.6084 71.8273 -46.933 12.3041 -106.7861 133.8319 -168.1338 72.776 -46.6059 178.7347 -0.9498 -0.796 179.5196 37.6685 159.2092 -79.8687 159.1306 -79.3287 41.5934 -79.96 41.5807 162.5028 -29.6529 88.7428 -149.1322 -151.6729 -33.2772 88.8478 88.0267 -153.5776 -31.4526 -30.4087 88.0083 -150.1472 -152.5124 -34.0953 87.7492 87.1601 -154.4229 -32.5784 117.6769 -61.5212 -127.9013 52.9007 -5.4149 175.3871 159.5654 -24.506 42.1765 -141.8949 -83.8122 92.1165 -179.7782 -0.9626 -0.5894 178.2262 179.3156 -0.7663 0.0936 -179.9883 176.5477 -3.7989 0.5392 -179.8074 -176.7637 3.7648 -0.8375 179.691 0.5569 179.8574 -178.2467 1.0538 -0.0335 179.8831 -179.6865 0.23 0.4375 -179.8496 -179.48 0.2329 0.6349 -179.6175 -179.9007 -0.153 -0.0236 179.7724 -179.3217 0.4743 -0.1765 179.874 179.9073 -0.0421 -0.4716 179.7324 179.8161 0.0201 -0.1233 179.8261 -179.87</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.756046"
                                 y3="-0.224119"
                                 z3="0.023338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.874494"
                                 y3="1.316323"
                                 z3="1.317088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.96311"
                                 y3="0.122607"
                                 z3="-0.378219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.951402"
                                 y3="-1.121243"
                                 z3="0.292927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.058734"
                                 y3="-2.04677"
                                 z3="-0.557523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.325825"
                                 y3="0.28537"
                                 z3="0.225458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.935657"
                                 y3="-1.166255"
                                 z3="-1.139478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.872536"
                                 y3="0.474489"
                                 z3="0.445344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.597717"
                                 y3="0.096215"
                                 z3="0.522957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.994237"
                                 y3="1.448883"
                                 z3="-0.049258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.429193"
                                 y3="-1.068816"
                                 z3="-0.017927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.637759"
                                 y3="2.625912"
                                 z3="0.626579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.791388"
                                 y3="-1.136178"
                                 z3="0.313488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.686547"
                                 y3="1.53251"
                                 z3="-1.265717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.855244"
                                 y3="-2.058919"
                                 z3="-0.824155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.60185"
                                 y3="0.057124"
                                 z3="1.978616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.995574"
                                 y3="3.871138"
                                 z3="0.104219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.57167"
                                 y3="-2.190964"
                                 z3="-0.164346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.042234"
                                 y3="2.780141"
                                 z3="-1.785894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.64157"
                                 y3="-3.112976"
                                 z3="-1.299727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.701913"
                                 y3="3.950246"
                                 z3="-1.100093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.998445"
                                 y3="-3.180334"
                                 z3="-0.971519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.611031"
                                 y3="0.004854"
                                 z3="3.181868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.987708"
                                 y3="-1.109119"
                                 z3="-0.084277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.004109"
                                 y3="-1.479703"
                                 z3="1.335765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.640957"
                                 y3="-2.860407"
                                 z3="0.060817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.636898"
                                 y3="-2.531884"
                                 z3="-1.361375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.900465"
                                 y3="0.956431"
                                 z3="-0.44933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.274961"
                                 y3="0.781534"
                                 z3="1.217495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.936858"
                                 y3="-1.657435"
                                 z3="-1.087908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.126201"
                                 y3="-0.916121"
                                 z3="-2.205825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.054415"
                                 y3="2.566634"
                                 z3="1.552601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.238123"
                                 y3="-0.365435"
                                 z3="0.942068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.948348"
                                 y3="0.626888"
                                 z3="-1.814547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.210092"
                                 y3="-2.005543"
                                 z3="-1.078002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.715936"
                                 y3="4.779892"
                                 z3="0.634453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.628323"
                                 y3="-2.243247"
                                 z3="0.093104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.582154"
                                 y3="2.838888"
                                 z3="-2.728891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.193972"
                                 y3="-3.882203"
                                 z3="-1.926399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.980928"
                                 y3="4.920972"
                                 z3="-1.505973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.609391"
                                 y3="-4.001483"
                                 z3="-1.342002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.61269"
                                 y3="-0.033397"
                                 z3="4.215102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2194999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H19NO2/c1-2-20(17-11-5-3-6-12-17,18-13-7-4-8-14-18)23-19(22)21-15-9-10-16-21/h1,3-8,11-14H,9-10,15-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,22,17,19,18,20,4,5,12,14,13,15,6,7,10,11,8,9,3,2,1/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:42OO1NCCCCC3CC3C3C3C3C3C3C2C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s2s3;s1;s9;s9;s10;s11;s10;s11;s9;s12;s13;s14;s15;s17s19;s18s20;s16;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.301668 0.000000 2.269934 2.341817 0.000000 4.298665 4.056846 2.439448 0.000000 3.816701 4.426677 2.436953 1.541662 0.000000 3.611614 2.874638 1.499303 1.540928 2.474525 0.000000 2.643949 3.650202 1.497142 2.473265 1.541194 2.429575 0.000000 1.383001 1.211869 1.411180 3.471168 3.484530 2.470373 2.516730 0.000000 1.478143 2.868995 3.673187 5.685758 5.238545 4.936147 4.103931 2.500253 0.000000 2.422333 3.180266 4.186624 6.486390 6.165261 5.452732 4.844749 3.067974 1.521305 0.000000 2.343178 4.287832 4.565263 6.388378 5.600438 5.917203 4.507692 3.673939 1.530100 2.555186 0.000000 3.229438 2.916032 4.499157 6.737300 6.730015 5.502381 5.501708 3.311049 2.532135 1.403292 3.833115 0.000000 3.674279 5.365858 5.931041 7.742832 6.965056 7.258324 5.908558 4.935972 2.524849 3.169208 1.403549 4.346201 0.000000 3.273174 4.404388 4.939108 7.316703 6.805956 6.318827 5.353881 4.088302 2.539261 1.402162 2.896568 2.424102 3.291878 0.000000 2.584761 4.840315 4.420152 5.987006 4.921221 5.782807 3.907327 3.933264 2.554532 3.595060 1.399902 4.909131 2.427825 3.712735 0.000000 2.397101 2.855780 4.274096 5.921883 5.707838 5.235231 4.871665 2.940698 1.456190 2.490629 2.436888 2.903096 2.998449 3.725457 3.520990 0.000000 4.454867 4.029320 5.473154 7.766982 7.810606 6.417922 6.509738 4.458660 3.818858 2.427113 4.960453 1.396954 5.323716 2.797025 6.003928 4.267913 0.000000 4.757397 6.645029 6.935539 8.602102 7.641888 8.285807 6.659295 6.092269 3.814180 4.461490 2.422986 5.695234 1.396330 4.316360 2.798527 4.297210 6.592229 0.000000 4.486565 5.206920 5.839307 8.273647 7.875898 7.128927 6.385240 5.061608 3.823726 2.426201 4.279719 2.795776 4.506239 1.397741 5.074484 4.864264 2.420392 5.447979 0.000000 3.980522 6.231301 5.702741 7.069005 5.846463 7.034540 4.976586 5.316401 3.835455 4.774230 2.422128 6.136214 2.798620 4.645828 1.398397 4.677401 7.153057 2.421669 5.926695 0.000000 4.972824 5.056778 6.077365 8.480985 8.333285 7.177885 6.905591 5.219765 4.325170 2.803904 5.141638 2.422330 5.390443 2.423451 6.074788 5.083796 1.398406 6.487378 1.398316 7.066300 0.000000 4.881101 7.014498 6.841167 8.308956 7.159618 8.190775 6.268835 6.252335 4.328132 5.128066 2.798285 6.468327 2.423363 4.900870 2.423344 4.992805 7.408911 1.399631 6.091372 1.397629 7.248634 0.000000 3.449296 3.372713 5.046045 6.368260 6.324469 5.761215 5.711788 3.725215 2.660513 3.559809 3.472873 3.660623 3.779354 4.824052 4.512983 1.204422 4.956607 4.978368 5.867642 5.555859 5.923794 5.752894 0.000000 5.307080 4.976457 3.278985 1.102887 2.196382 2.191436 3.229819 4.441053 6.722305 7.435870 7.417307 7.638886 8.788144 8.201719 6.948060 7.002708 8.579319 9.620733 9.083051 7.981143 9.260633 9.264344 7.446610 0.000000 4.620064 4.196737 3.109793 1.103985 2.190853 2.192791 3.240921 3.797165 5.875766 6.817262 6.587009 7.013536 7.869742 7.784986 6.271584 5.848237 8.132921 8.734999 8.805792 7.333379 8.965962 8.500387 6.094408 1.766725 0.000000 3.908213 4.705707 3.090405 2.189939 1.104032 3.223672 2.192785 3.794299 5.188598 6.329859 5.377957 6.980487 6.664223 7.031338 4.652030 5.494666 8.173922 7.247126 8.217346 5.460766 8.733783 6.726792 6.002506 2.931775 2.321642 0.000000 4.722735 5.441851 3.288538 2.196710 1.102627 3.248342 2.192807 4.465894 6.152951 7.019818 6.383015 7.640473 7.741614 7.517606 5.538585 6.730749 8.652826 8.302391 8.544509 6.305603 9.070105 7.672740 7.390322 2.340924 2.918303 1.767047 0.000000 4.335127 3.522251 2.110370 2.206869 3.120806 1.111698 2.973646 3.193910 5.649364 5.928750 6.659753 5.883593 8.007840 6.662363 6.508534 6.081048 6.600395 9.042366 7.301602 7.751224 7.278586 8.931869 6.668410 2.362596 3.021929 4.051526 3.615195 0.000000 3.849690 2.461333 2.168281 2.221027 3.346154 1.110362 3.338104 2.542074 4.969410 5.460262 6.122698 5.280694 7.377543 6.501529 6.209308 4.988723 6.209958 8.503814 7.274732 7.517244 7.150872 8.566832 5.323055 2.864032 2.378831 3.873448 4.214298 1.788896 0.000000 2.164158 3.825066 2.173799 3.358822 2.221542 3.347624 1.114234 2.626804 3.477678 4.395375 3.580731 5.283482 4.959025 4.830779 2.833123 4.334550 6.370671 5.610838 6.001036 3.868929 6.684825 5.166235 5.242703 4.209194 3.913286 2.381316 2.851256 4.002879 4.090254 0.000000 3.326510 4.354480 2.108482 3.101160 2.205648 2.965437 1.111742 3.245638 4.726377 5.217474 5.055871 5.893717 6.435311 5.481071 4.366567 5.688156 6.726305 7.117186 6.367999 5.327178 6.943692 6.645409 6.621354 3.567413 4.048089 3.030328 2.367697 3.120855 3.990088 1.792713 0.000000 3.283869 2.310722 4.336680 6.343928 6.531012 5.113900 5.488377 3.052250 2.730991 2.167622 4.192025 1.096048 4.768358 3.417043 5.261752 2.603616 2.164560 6.160660 3.891344 6.550787 3.415467 6.932975 3.086592 7.259324 6.481398 6.733050 7.516286 5.581337 4.694931 5.364719 6.030893 0.000000 4.100905 5.395165 6.358981 8.249906 7.636739 7.625640 6.564275 5.202984 2.713028 3.051148 2.165309 3.976127 1.090289 3.299075 3.415486 2.864075 4.866166 2.160547 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6.880218 6.421515 7.172379 7.434632 2.485783 5.738505 4.976332 7.059190 0.000000 5.750928 7.513674 7.965505 9.647277 8.713603 9.305277 7.739054 7.054880 4.680133 5.182535 3.409699 6.318062 2.156038 4.975619 3.887347 5.005931 7.112151 1.088820 5.954235 3.408387 6.953197 2.160569 5.543740 10.677913 9.742225 8.292341 9.383131 10.066279 9.470059 6.696235 8.196278 6.796008 2.485875 4.365670 4.983799 8.057562 0.000000 5.300977 6.208853 6.607102 9.031527 8.525602 7.935289 7.000974 5.959061 4.694120 3.410869 4.893751 3.883968 5.010090 2.156296 5.531614 5.815534 3.407241 5.731967 1.088213 6.192891 2.159380 6.284321 6.845009 9.799147 9.629280 8.887719 9.101099 8.045473 8.174760 6.582645 6.852664 4.979434 4.916698 2.476021 5.830144 4.308404 6.162675 0.000000 4.581007 6.852763 5.976345 7.093231 5.730057 7.243432 5.004943 5.831758 4.709849 5.655443 3.407747 7.013033 3.887092 5.477066 2.157323 5.578355 8.017298 3.408602 6.717598 1.088472 7.892277 2.158828 6.445419 7.915803 7.404723 5.326315 6.011793 7.920623 7.844982 3.931254 5.247820 7.415493 4.977380 4.573128 2.492594 9.045351 4.308055 6.909711 0.000000 6.025096 5.985603 6.981379 9.370251 9.269655 8.016345 7.833356 6.199035 5.413696 3.892426 6.196471 3.408692 6.376233 3.409701 7.102881 6.140133 2.160044 7.410132 2.159924 8.043757 1.088530 8.182429 6.929696 10.093680 9.891150 9.726782 9.968028 8.011720 7.980499 7.668068 7.787440 4.313842 5.959827 4.305280 7.277385 2.490287 7.803319 2.488388 8.848274 0.000000 5.932088 8.088437 7.818872 9.179104 7.952135 9.154326 7.135628 7.299346 5.416584 6.181966 3.886769 7.525176 3.408775 5.859030 3.409845 6.045171 8.420318 2.160156 6.974485 2.159526 8.180892 1.088484 6.745836 10.102077 9.366013 7.472450 8.376239 9.889157 9.570333 6.026608 7.458810 8.009790 4.309949 4.940059 4.317629 9.454682 2.487799 7.054740 2.487970 9.071327 0.000000 4.413694 4.050471 5.823168 6.893909 6.975229 6.356713 6.522703 4.543718 3.694450 4.530728 4.433656 4.466548 4.602765 5.800397 5.436514 2.238343 5.682548 5.708785 6.780232 6.399667 6.731056 6.518902 1.033943 7.950289 6.475401 6.583584 8.055911 7.289140 5.791277 6.104065 7.482434 3.763076 4.209026 6.211008 5.708177 5.999955 6.164383 7.768388 7.271123 7.690809 7.457032 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3182404 0.2255171 0.1647233</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-9.92825 -9.92670 -9.91781 -9.91101 -9.90606 -9.90431 -9.90407 -9.90371 -9.90326 -9.90185 -9.90110 -9.90061 -9.89922 -9.89839 -9.89795 -9.89673 -9.89583 -9.89248 -1.01954 -0.94149 -0.86128 -0.79637 -0.77951 -0.74398 -0.71237 -0.68401 -0.68021 -0.67758 -0.67110 -0.66729 -0.63469 -0.58870 -0.55954 -0.55045 -0.54243 -0.53444 -0.52651 -0.51375 -0.49016 -0.47988 -0.46694 -0.46170 -0.44460 -0.42521 -0.41781 -0.40762 -0.40179 -0.39941 -0.39120 -0.38740 -0.38030 -0.37777 -0.37519 -0.37453 -0.36478 -0.35707 -0.33523 -0.32720 -0.32599 -0.32164 -0.31436 -0.31333 -0.30910 -0.30533 -0.29906 -0.29178 -0.28120 -0.25806 -0.24986 -0.24769 -0.23002 -0.22671 -0.22320 -0.21918 -0.21542 -0.20012</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.04681 -0.04091 -0.03805 -0.02497 0.00283 0.00302 0.01994 0.06344 0.07643 0.08599 0.09052 0.09608 0.09946 0.10444 0.10911 0.11547 0.11922 0.12708 0.13141 0.13584 0.13653 0.14021 0.14181 0.14593 0.14948 0.15427 0.15818 0.16369 0.17076 0.18024 0.19103 0.19517 0.20534 0.21007 0.21669 0.22337 0.22469 0.22673 0.23583 0.24161 0.25035 0.25471 0.25890 0.26492 0.26738 0.27159 0.27508 0.27800 0.28300 0.28612 0.29112 0.29321 0.29686 0.29767 0.30995 0.31732 0.32162 0.32704 0.33430 0.33991 0.34979 0.35354 0.35720 0.36350 0.36648 0.36928 0.37426 0.37746 0.38744 0.38839 0.39557 0.40196 0.40658 0.40792 0.41081 0.41728 0.42275 0.43199 0.43341 0.43926 0.44335 0.44963 0.45141 0.45921 0.46869 0.48342 0.48807 0.49405 0.50134 0.50466 0.51169 0.51971 0.53514 0.54544 0.55246 0.56543 0.56977 0.58936 0.60471 0.60963 0.63365 0.64210 0.64408 0.65246 0.66061 0.66876 0.67265 0.68065 0.69226 0.69754 0.72740 0.73458 0.74558 0.76593 0.78206 0.80474 0.84377 0.86737 0.87552 0.88492 0.89033 0.90064 0.91643 0.92375 0.92832 0.94436 0.95153 0.95638 0.96213 0.97191 0.98097 0.98874 1.00563 1.00950 1.02441 1.02878 1.04991 1.05918 1.07348 1.08882 1.09082 1.10830 1.13296 1.14432 1.14916 1.16026 1.19190 1.20048 1.23181 1.23672 1.28370 1.28706 1.33333 1.35255 1.38474 1.39499 1.40695 1.46644 1.49391 1.50239 1.53979 1.64180 1.75880 1.86953 22.28993 22.39193 22.40248 22.48227 22.48760 22.56248 22.56898 22.57816 22.58053 22.58749 22.62288 22.66258 22.67162 22.68732 22.70202 22.70975 22.74419 22.78354 22.80705 22.80951 31.51932 41.58072 41.59864</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="268">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <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>
                     </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="268">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="268">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  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  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8056 -2.0528 -1.1872</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5044</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.5319 -126.4966 -127.9342</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.7123 0.8758 1.6809</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1223 -2.8424 -4.2799 5.7123 0.8758 1.6809</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.5606 11.0356 45.9273 29.5808 -40.2022 -6.4358 18.2947 -5.4358 -20.3648 -2.5518</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4646.8206 -3140.1978 -1019.9865 -190.5930 171.0451 -108.2776 -29.5620 159.7992 -99.5393 -1372.2366 -1043.1085 -750.1138 -34.9962 -14.3268 -1.9067</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.707355"
                                 y3="-0.521427"
                                 z3="0.185857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.787746"
                                 y3="1.209433"
                                 z3="1.412161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.977468"
                                 y3="-0.307684"
                                 z3="0.087101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.287585"
                                 y3="-0.798463"
                                 z3="-0.162211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.504967"
                                 y3="-1.411537"
                                 z3="-1.354292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.312289"
                                 y3="0.259562"
                                 z3="0.408031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.045643"
                                 y3="-1.464446"
                                 z3="-0.841075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.838106"
                                 y3="0.223765"
                                 z3="0.63308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.658013"
                                 y3="-0.038104"
                                 z3="0.623443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.914311"
                                 y3="1.351396"
                                 z3="0.00951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="1.630443"
                                 y3="-1.110482"
                                 z3="0.066472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.103601"
                                 y3="2.504508"
                                 z3="0.802863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.998772"
                                 y3="-0.784789"
                                 z3="-0.100267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.942109"
                                 y3="1.465666"
                                 z3="-1.40365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.195018"
                                 y3="-2.430714"
                                 z3="-0.197366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.755727"
                                 y3="-0.06851"
                                 z3="2.098763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.331074"
                                 y3="3.758253"
                                 z3="0.192382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.917747"
                                 y3="-1.763469"
                                 z3="-0.536178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.158701"
                                 y3="2.718483"
                                 z3="-2.013498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.11536"
                                 y3="-3.407803"
                                 z3="-0.639827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.359286"
                                 y3="3.870384"
                                 z3="-1.215908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.47965"
                                 y3="-3.079915"
                                 z3="-0.809961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.899171"
                                 y3="-0.165387"
                                 z3="3.317189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.250674"
                                 y3="-0.354144"
                                 z3="-0.464141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.490918"
                                 y3="-1.574788"
                                 z3="0.598273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.878484"
                                 y3="-2.40688"
                                 z3="-1.648243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.57235"
                                 y3="-0.745716"
                                 z3="-2.234329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.437885"
                                 y3="1.244429"
                                 z3="-0.08291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.413649"
                                 y3="0.41354"
                                 z3="1.496012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.840811"
                                 y3="-2.409286"
                                 z3="-0.298863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.29549"
                                 y3="-1.366947"
                                 z3="-1.643555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.052945"
                                 y3="2.420597"
                                 z3="1.892621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="3.343953"
                                 y3="0.234349"
                                 z3="0.105089">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.795077"
                                 y3="0.571169"
                                 z3="-2.019528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.139769"
                                 y3="-2.681618"
                                 z3="-0.06331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.47447"
                                 y3="4.647517"
                                 z3="0.816205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.97318"
                                 y3="-1.497719"
                                 z3="-0.662903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.176099"
                                 y3="2.797622"
                                 z3="-3.10633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.766381"
                                 y3="-4.425842"
                                 z3="-0.847347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.532119"
                                 y3="4.844095"
                                 z3="-1.688371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.192517"
                                 y3="-3.839397"
                                 z3="-1.150379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.000528"
                                 y3="-0.235201"
                                 z3="4.384292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2194999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H19NO2/c1-2-20(17-11-5-3-6-12-17,18-13-7-4-8-14-18)23-19(22)21-15-9-10-16-21/h1,3-8,11-14H,9-10,15-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,22,17,19,18,20,4,5,12,14,13,15,6,7,10,11,8,9,3,2,1/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:42OO1NCCCCC3CC3C3C3C3C3C3C2C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s2s3;s1;s9;s9;s10;s11;s10;s11;s9;s12;s13;s14;s15;s17s19;s18s20;s16;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.380534 0.000000 2.282290 2.339416 0.000000 4.601783 4.331185 2.374797 0.000000 4.193592 4.680389 2.372627 1.552227 0.000000 3.695247 2.878168 1.485434 1.547835 2.436284 0.000000 2.722401 3.716047 1.484674 2.435301 1.547843 2.477269 0.000000 1.426154 1.257396 1.370648 3.684609 3.706212 2.484655 2.545847 0.000000 1.513047 2.856600 3.684706 6.045290 5.696852 4.983865 4.230406 2.509836 0.000000 2.483619 3.047736 4.231372 6.566193 6.233966 5.354276 4.932920 3.039110 1.540556 0.000000 2.413823 4.344756 4.677366 6.928835 6.304956 6.108171 4.776475 3.759268 1.551074 2.564554 0.000000 3.580019 3.226197 5.007580 7.258666 7.172500 5.876014 5.972550 3.726158 2.587589 1.412411 3.726659 0.000000 3.726473 5.401399 5.998181 8.286599 7.633576 7.402746 6.127453 4.995034 2.561337 2.986690 1.416404 3.902152 0.000000 3.032458 3.930210 4.553042 6.743629 6.160468 5.687317 4.980383 3.663357 2.539910 1.418046 3.044930 2.444171 3.315602 0.000000 2.722363 4.973744 4.690182 6.685029 5.904831 6.159101 4.396731 4.115305 2.585862 3.798152 1.414998 5.036391 2.443773 4.086669 0.000000 2.450500 2.928108 4.247438 6.493569 6.434455 5.352662 5.004168 2.993596 1.478865 2.531059 2.445617 2.901860 3.221807 3.828228 3.323431 0.000000 4.740347 4.208488 5.925070 8.043384 7.948477 6.643409 6.892044 4.767653 3.879581 2.449508 4.879554 1.412907 4.848308 2.820384 6.202719 4.313864 0.000000 4.843096 6.722115 7.074728 9.263327 8.469668 8.527466 6.976474 6.200493 3.866196 4.361284 2.453842 5.284702 1.411506 4.475963 2.823697 4.451312 6.140936 0.000000 4.337781 4.763814 5.538781 7.573029 7.040508 6.468526 6.045493 4.712626 3.847456 2.453817 4.382898 2.825016 4.395365 1.410099 5.460210 4.984016 2.444737 5.466508 0.000000 4.120758 6.384651 6.006335 7.863865 6.951566 7.474105 5.518432 5.517107 3.882600 4.951176 2.451874 6.169314 2.819883 5.070566 1.413331 4.527622 7.256723 2.441961 6.350870 0.000000 5.052124 4.887864 6.161292 8.190806 7.893498 6.916789 6.928515 5.190367 4.376218 2.836363 5.150442 2.450802 5.059962 2.447847 6.385002 5.183263 1.413029 6.224794 1.415366 7.339995 0.000000 5.006848 7.147153 7.084091 9.082345 8.175199 8.564457 6.722362 6.424577 4.389635 5.185462 2.840135 6.279537 2.450002 5.239645 2.452810 4.994897 7.237514 1.414184 6.360560 1.413415 7.277870 0.000000 3.537362 3.569143 5.047974 7.126216 7.251230 5.983569 5.877097 3.853383 2.707513 3.638901 3.463398 3.673141 4.058447 4.994847 4.191817 1.230660 5.034472 5.149185 6.066324 5.258361 6.086717 5.673334 0.000000 5.583804 5.087535 3.319625 1.102780 2.226644 2.212387 3.412781 4.583518 7.000906 7.380395 7.935087 7.991405 9.266613 7.478671 7.734445 7.465904 8.650187 10.265875 8.169479 8.907650 8.736320 10.110817 8.090388 0.000000 4.915499 4.704018 2.860819 1.105605 2.193459 2.188653 2.839589 4.071737 6.338090 7.066552 7.156269 7.756945 8.554934 7.391610 6.787296 6.598554 8.668659 9.478690 8.334924 7.921383 8.936803 9.204326 7.086054 1.787715 0.000000 4.931245 5.656541 3.321432 2.227703 1.103010 3.414492 2.213370 4.622622 6.436183 7.101356 6.854709 8.118805 8.190151 6.995408 6.244440 7.159075 8.941777 8.889564 7.927822 7.136708 8.860064 8.426986 7.941102 2.738381 2.472709 0.000000 4.565719 4.987336 2.850361 2.192719 1.105587 2.839064 2.188279 4.078973 6.002022 6.287777 6.625812 7.211443 7.866234 5.999124 6.344365 6.900920 7.811854 8.717872 6.700327 7.372558 7.584844 8.503647 7.816244 2.470560 3.091078 1.787927 0.000000 4.136102 3.042976 2.137939 2.213975 2.945347 1.107592 3.138655 2.883271 5.302076 5.354063 6.510955 5.751562 7.708560 5.544153 6.726766 5.784212 6.298887 8.892103 6.100966 8.055958 6.464249 9.050741 6.483242 2.446830 3.085592 3.997056 2.933831 0.000000 4.040704 2.745150 2.137244 2.232133 3.385776 1.103488 3.295489 2.722883 5.165958 5.610385 6.395098 5.940762 7.676463 6.180546 6.512638 5.226675 6.774097 8.847674 6.977142 7.860817 7.254727 8.934535 5.646052 2.793958 2.433083 4.249374 3.909540 1.784365 0.000000 2.889740 4.139043 2.141115 2.932597 2.208812 3.128530 1.108455 2.967641 4.326074 5.323416 4.670382 6.396683 6.064582 5.526869 4.037161 4.915579 7.462203 6.793490 6.725331 5.067240 7.610259 6.376455 5.665543 3.984733 2.919642 2.443961 3.084108 3.993359 3.696450 0.000000 2.565896 4.029012 2.140631 3.386766 2.228778 3.304848 1.102820 2.814717 3.953262 4.519384 4.289862 5.703239 5.545255 4.308514 3.925137 5.000080 6.541429 6.323593 5.362745 4.962677 6.400774 6.081231 6.021510 4.249738 3.908933 2.784483 2.432907 3.720855 4.184927 1.786629 0.000000 3.829778 3.125265 5.191112 7.401823 7.491200 5.971584 6.274159 3.843265 2.794994 2.169911 4.017068 1.094156 4.246451 3.433596 5.284264 2.515250 2.181167 5.622505 3.918888 6.443001 3.443644 6.591546 2.956409 8.160660 7.775640 8.427580 7.661670 5.952756 5.836885 6.579642 6.169444 0.000000 4.121992 5.384567 6.344642 8.697218 8.151336 7.662275 6.678928 5.208898 2.749035 2.675835 2.178573 3.264917 1.095429 3.092134 3.436854 3.281063 4.059212 2.175257 3.928697 3.915305 4.347953 3.440942 4.056395 9.629498 9.031675 8.812420 8.312717 7.849371 7.883348 6.738196 6.117616 3.636436 0.000000 2.883538 4.342216 4.409349 6.505712 5.697730 5.663508 4.503733 3.753754 2.715749 2.177147 2.806632 3.434949 3.221561 1.095923 3.534336 4.167860 3.916291 4.171562 2.177893 4.413496 3.442231 4.690458 5.388311 7.274479 7.139450 6.418405 5.530786 5.620290 6.286072 5.006344 3.667322 4.334949 3.335298 0.000000 2.333694 4.586132 3.921141 5.745627 4.985310 5.356634 3.497611 3.583043 2.779994 4.107362 2.169659 5.345571 3.431212 4.431729 1.092919 3.447070 6.554122 3.916595 5.831170 2.182356 6.763464 3.445421 4.282042 6.812898 5.776453 5.269759 5.537609 6.030684 5.722334 3.002251 3.186851 5.540049 4.335668 3.851862 0.000000 5.645855 4.776781 6.701146 8.737355 8.785036 7.273743 7.780366 5.529582 4.760127 3.439323 5.808698 2.174905 5.716062 3.916037 7.155891 4.939884 1.095677 6.992802 3.439201 8.210904 2.178689 8.147292 5.454350 9.291596 9.342442 9.808061 8.657757 6.880797 7.284137 8.346466 7.512443 2.509089 4.845276 5.011942 7.501412 0.000000 5.825978 7.572627 8.074124 10.296744 9.503721 9.510777 8.020871 7.143997 4.733479 5.004400 3.443229 5.756729 2.173273 5.057657 3.919402 5.239881 6.451487 1.095728 5.843862 3.437453 6.494812 2.180734 5.849256 11.283713 10.540107 9.942472 9.703197 9.819568 9.819694 7.875400 7.335689 6.103453 2.498850 4.855644 5.012283 7.224449 0.000000 5.040038 5.632360 6.090406 7.961085 7.284310 6.993918 6.412466 5.449162 4.713912 3.445078 5.054343 3.920838 5.019186 2.174392 5.983137 5.956880 3.439234 5.909812 1.095832 6.743378 2.181301 6.717522 7.079387 8.489508 8.791540 8.116085 6.808839 6.562797 7.623037 7.150477 5.615628 5.014661 4.645770 2.506673 6.352639 4.347116 6.232024 0.000000 4.736173 7.035163 6.351103 7.961515 6.976592 7.776838 5.650264 6.066534 4.758565 5.902263 3.441679 7.154873 3.915888 5.974844 2.174733 5.356055 8.261352 3.437067 7.264335 1.096017 8.314381 2.179038 6.020539 8.999930 7.930114 6.990842 7.459662 8.439743 8.191686 5.059006 5.146802 7.408788 5.011312 5.223749 2.510557 9.229217 4.346433 7.591434 0.000000 6.108748 5.817695 7.073154 8.981981 8.700055 7.718157 7.840377 6.172115 5.472149 3.932357 6.208553 3.444350 6.029717 3.441361 7.433679 6.251309 2.180987 7.118896 2.182516 8.338671 1.095995 8.206974 7.109934 9.438872 9.785390 9.678537 8.295095 7.153744 8.069837 8.582819 7.295865 4.350455 5.267732 4.348654 7.824054 2.512940 7.287736 2.515037 9.310958 0.000000 6.066564 8.235341 8.087832 10.004803 9.032293 9.568794 7.624108 7.487217 5.485342 6.247905 3.935978 7.321317 3.443601 6.226796 3.446392 6.048804 8.228921 2.182250 7.277005 2.182089 8.214147 1.095845 6.656098 11.030782 10.097284 9.196903 9.357815 10.073163 9.957758 7.227585 6.960636 7.635724 4.346454 5.634812 4.352807 9.125948 2.516053 7.548148 2.514335 9.097812 0.000000 4.541547 4.323772 5.856240 7.779994 8.039004 6.654432 6.722128 4.726529 3.781554 4.654400 4.450447 4.510351 4.940273 6.032963 5.084260 2.304638 5.799056 5.920878 7.048475 6.045662 6.953185 6.420180 1.074177 8.723611 7.633303 8.698877 8.667395 7.191769 6.170603 6.435407 6.962724 3.642037 4.901398 6.457659 5.148497 6.066037 6.545998 8.083209 6.746707 7.934676 7.335639 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3187893 0.2058778 0.1588730</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= 260 261 261 261 261 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 15576 NPrTT= 79941 LenC2= 13754 LenP2D= 43428.</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= 268 RedAO= T EigKep= 7.95D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 259 261 261 261 261 MxSgAt= 42 MxSgA2= 42.</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">-976.940187204095</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-976.943874231754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003687027659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.190455716690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246581484936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.085652500224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.104803216465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.315705351766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.230052851542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.335024200089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019318848323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.338133590952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003109390863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.338579756472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000446165520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.338628920293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049163821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.338633577379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004657086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.338584582617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000048994762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.338591941948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007359331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.338591475409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000466538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.338592041070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000565661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.338592049712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.338592050569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.338592050848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.338592050864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-977.338592051</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">9.734124116152e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.025076886876e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.199890381711e+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=      237322 IEndB=      237322 NGot=   402653184 MDV=   402504595</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402504595 LenY=   402432330</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">-3.16934669e-01 -8.07625286e-01 -4.67060909e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002394131 -0.011807847 -0.011257216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006986309 0.042046521 0.047538104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004720849 -0.015521170 0.024771193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009356665 -0.002089343 0.006155769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000166215 -0.010858231 -0.002618010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002613378 0.017474287 -0.007249424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006548690 0.004012949 -0.015145945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012745591 -0.027353189 -0.049093723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002274627 -0.003465772 -0.004181731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004082682 -0.002130060 0.003983203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000131338 0.005776144 0.003946407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005067731 0.002662114 0.013036473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002174351 0.004538868 0.003604907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001744068 -0.006860889 -0.006142053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011483900 -0.000870505 -0.004062714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001667372 0.003427137 -0.033744439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002910661 0.006522298 0.004089874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009373574 0.000484921 0.002915983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003366080 -0.000294096 -0.008215685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002492343 -0.006283962 -0.004789607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002962344 0.009629698 -0.004145687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005992507 -0.008582631 -0.004118924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001958848 -0.002058564 0.017525793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000794918 0.001080449 -0.000106842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001104902 0.000621656 0.000251866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000990417 0.000730892 0.000525160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000226564 -0.000438911 -0.001309674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000966548 -0.002680113 0.003377012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004473113 -0.001308190 -0.005763511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011488395 0.007745533 0.000921501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000348801 -0.003176416 0.002194827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002776971 -0.000583047 -0.001445273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001141266 0.002675535 0.002163742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001174266 -0.002517013 -0.000352205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007167134 -0.000389297 0.000726286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001213617 0.003836691 0.002305861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004521486 -0.000149845 0.001147855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002575071 0.000290777 -0.004391661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002051917 -0.003579118 -0.002871726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001619011 0.004590674 -0.001971106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002882863 -0.003887006 -0.001703897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020022 -0.001261934 0.033499236</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049093723</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010436160</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">-977.363141785142</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365708131154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002566346012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365713128126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004996972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365715097127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001969001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365719761922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004664795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365844818932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125057010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365849427880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004608948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365848588684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000839196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365849491232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000902548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365849519918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365849520649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365849520712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365849520724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-977.365849521</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.723517841726e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.965312906818e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.170791648185e+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=      237322 IEndB=      237322 NGot=   402653184 MDV=   402504595</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402504595 LenY=   402432330</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="268">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="268">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="268">-18.790453 -18.729080 -14.025721 -10.027359 -9.999447 -9.935802 -9.932532 -9.919585 -9.914394 -9.910440 -9.908538 -9.907748 -9.905286 -9.904871 -9.904698 -9.903287 -9.903232 -9.902495 -9.902476 -9.901932 -9.901400 -9.900702 -9.898437 -0.990488 -0.914058 -0.864337 -0.786304 -0.770820 -0.737164 -0.717284 -0.675809 -0.674731 -0.672918 -0.669937 -0.666903 -0.625645 -0.587687 -0.552005 -0.547443 -0.540467 -0.536199 -0.523549 -0.506974 -0.488393 -0.472404 -0.463177 -0.453190 -0.451111 -0.423178 -0.412406 -0.399092 -0.394571 -0.392132 -0.386091 -0.384555 -0.383927 -0.377782 -0.370907 -0.368200 -0.363130 -0.359642 -0.338922 -0.323650 -0.321811 -0.318160 -0.316192 -0.312542 -0.310301 -0.302507 -0.296958 -0.295171 -0.291492 -0.250989 -0.243860 -0.241690 -0.226409 -0.223225 -0.220665 -0.213996 -0.205834 -0.196256 -0.048496 -0.041484 -0.038130 -0.027880 -0.004311 0.005372 0.017981 0.071472 0.078702 0.087467 0.089047 0.090981 0.095225 0.101376 0.104390 0.110785 0.118790 0.124078 0.126982 0.128765 0.135907 0.138015 0.141838 0.144233 0.145998 0.152727 0.156554 0.160494 0.169443 0.174564 0.183062 0.187986 0.194210 0.195375 0.199431 0.206691 0.211994 0.214582 0.222621 0.228426 0.237230 0.239733 0.248378 0.255078 0.261550 0.264742 0.266571 0.273823 0.278951 0.279681 0.284842 0.288542 0.293127 0.297216 0.300751 0.309907 0.315286 0.322641 0.328109 0.337841 0.345352 0.353870 0.354880 0.360274 0.362495 0.366671 0.368488 0.373454 0.376326 0.382177 0.385999 0.388342 0.399134 0.404184 0.408066 0.410020 0.420972 0.425940 0.428556 0.434217 0.439086 0.441962 0.447842 0.454204 0.461601 0.470167 0.471642 0.490732 0.495752 0.501101 0.509178 0.512694 0.527244 0.538775 0.544433 0.568228 0.581105 0.591592 0.595847 0.602120 0.605532 0.628847 0.633650 0.642926 0.647961 0.650547 0.668734 0.683509 0.688179 0.715840 0.723958 0.746088 0.756501 0.784033 0.786349 0.797008 0.841955 0.859760 0.868301 0.878657 0.886845 0.900981 0.911184 0.918131 0.928252 0.928941 0.946394 0.950342 0.958721 0.964318 0.977185 0.978257 0.993633 1.005910 1.014815 1.036539 1.045083 1.055116 1.066303 1.078695 1.097885 1.110124 1.121362 1.129574 1.142267 1.168981 1.188593 1.197515 1.208709 1.220868 1.246156 1.267917 1.292341 1.309297 1.355176 1.378439 1.395383 1.413950 1.418547 1.503663 1.514189 1.529501 1.743213 1.862348 22.291442 22.389706 22.402004 22.480067 22.495867 22.559076 22.561844 22.566820 22.574402 22.579710 22.610815 22.651659 22.654855 22.660064 22.686493 22.697577 22.730856 22.767358 22.787448 22.794436 31.519456 41.580656 41.596129</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="268">29.115101 29.117105 22.045674 15.958410 15.958756 15.958888 15.958856 15.954279 15.953924 15.949463 15.957770 15.957732 15.955788 15.955586 15.956071 15.954307 15.956004 15.955332 15.955723 15.954321 15.954237 15.955686 15.954072 2.383072 2.688256 1.933898 1.541080 1.496534 1.569247 1.640353 1.674197 1.582702 1.522665 1.650993 1.690942 1.735793 1.695154 1.456830 1.433877 1.424666 1.502368 1.527244 1.591840 1.319628 1.145028 1.135226 1.250943 1.005800 1.377007 1.418742 1.706628 1.399640 1.437897 1.142546 1.237663 1.420632 1.374999 1.197077 1.200594 1.513343 1.783695 1.319485 1.523432 1.224712 1.299289 1.243790 1.457837 1.365243 1.425200 1.215405 1.295111 1.565366 1.682556 1.658769 1.484082 1.382197 1.251793 1.203416 1.282907 2.191537 1.901878 1.592849 1.418264 1.387767 1.432577 1.618794 2.276517 1.485109 1.563645 1.318795 1.510713 1.268044 1.543181 1.574832 1.447508 1.195052 1.273650 1.322159 1.331737 1.469291 1.320366 1.210644 1.214971 1.228588 1.225253 1.454856 1.422343 1.552909 1.300513 1.446435 1.302270 1.130761 1.643770 1.311547 1.575043 1.480133 1.418998 1.352565 1.417464 1.414211 1.078280 1.397708 1.294438 1.391738 1.313533 1.418380 1.430796 1.304357 1.430956 1.467039 1.533495 1.456752 1.649033 1.491402 1.482461 1.506469 1.575504 1.690257 1.851650 1.414722 1.677140 1.629862 1.622048 1.876128 1.657514 1.767068 1.626794 1.821548 1.572081 1.527223 1.649198 1.496764 1.412779 1.503587 1.815663 1.955553 2.142165 1.771954 2.042993 2.010447 1.997377 1.974826 2.011578 2.260149 1.904348 2.092987 1.963728 2.061017 2.587160 2.243503 2.323355 2.323700 2.433360 1.784347 2.007643 1.909902 2.015855 1.818406 1.895676 2.248185 1.957721 2.352087 2.451802 3.142934 2.531017 2.220650 1.911733 1.845950 1.821183 2.360428 2.817364 2.763170 2.372393 2.557725 2.530692 2.483868 2.499504 3.120828 2.902629 2.847417 2.755203 2.727999 2.891341 2.830156 2.905290 2.865584 2.885870 2.839242 2.852161 2.901922 3.043397 2.936023 2.943183 2.877087 2.912013 2.921548 2.838876 3.046386 3.012529 2.931735 2.643543 2.682454 2.710311 2.803714 2.656158 2.653677 2.727053 2.789166 2.729553 2.652606 2.751608 2.999663 2.832137 2.791338 3.396562 3.040013 3.015960 2.950229 3.000285 3.234233 3.691322 2.998252 3.097517 5.196752 5.505953 57.403461 57.406343 57.394200 57.380150 57.405143 57.406548 57.407672 57.406616 57.405064 57.406832 57.392503 57.374191 57.391211 57.402594 57.396392 57.398552 57.393603 57.421130 57.383210 57.403265 80.073301 105.843403 105.841026</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.723517841727D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT26130.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Nov  7 18:52:38 2017</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.344127 -0.247998 -0.160948 -0.453710 -0.457379 -0.398678 -0.380910 0.329189 -0.036729 0.428410 0.275426 -0.357328 -0.366105 -0.394909 -0.353625 0.310792 -0.254411 -0.248468 -0.251311 -0.241711 -0.243166 -0.242785 -0.537906 0.232663 0.236057 0.235997 0.231110 0.228464 0.259436 0.242198 0.225709 0.288060 0.256715 0.260562 0.248727 0.231995 0.231640 0.229884 0.230005 0.231557 0.231099 0.296507</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="76">-9.93580 -9.93253 -9.91958 -9.91439 -9.91044 -9.90854 -9.90775 -9.90529 -9.90487 -9.90470 -9.90329 -9.90323 -9.90250 -9.90248 -9.90193 -9.90140 -9.90070 -9.89844 -0.99049 -0.91406 -0.86434 -0.78630 -0.77082 -0.73716 -0.71728 -0.67581 -0.67473 -0.67292 -0.66994 -0.66690 -0.62564 -0.58769 -0.55200 -0.54744 -0.54047 -0.53620 -0.52355 -0.50697 -0.48839 -0.47240 -0.46318 -0.45319 -0.45111 -0.42318 -0.41241 -0.39909 -0.39457 -0.39213 -0.38609 -0.38455 -0.38393 -0.37778 -0.37091 -0.36820 -0.36313 -0.35964 -0.33892 -0.32365 -0.32181 -0.31816 -0.31619 -0.31254 -0.31030 -0.30251 -0.29696 -0.29517 -0.29149 -0.25099 -0.24386 -0.24169 -0.22641 -0.22323 -0.22067 -0.21400 -0.20583 -0.19626</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.04850 -0.04148 -0.03813 -0.02788 -0.00431 0.00537 0.01798 0.07147 0.07870 0.08747 0.08905 0.09098 0.09522 0.10138 0.10439 0.11079 0.11879 0.12408 0.12698 0.12877 0.13591 0.13802 0.14184 0.14423 0.14600 0.15273 0.15655 0.16049 0.16944 0.17456 0.18306 0.18799 0.19421 0.19538 0.19943 0.20669 0.21199 0.21458 0.22262 0.22843 0.23723 0.23973 0.24838 0.25508 0.26155 0.26474 0.26657 0.27382 0.27895 0.27968 0.28484 0.28854 0.29313 0.29722 0.30075 0.30991 0.31529 0.32264 0.32811 0.33784 0.34535 0.35387 0.35488 0.36027 0.36249 0.36667 0.36849 0.37345 0.37633 0.38218 0.38600 0.38834 0.39913 0.40418 0.40807 0.41002 0.42097 0.42594 0.42856 0.43422 0.43909 0.44196 0.44784 0.45420 0.46160 0.47017 0.47164 0.49073 0.49575 0.50110 0.50918 0.51269 0.52724 0.53878 0.54443 0.56823 0.58110 0.59159 0.59585 0.60212 0.60553 0.62885 0.63365 0.64293 0.64796 0.65055 0.66873 0.68351 0.68818 0.71584 0.72396 0.74609 0.75650 0.78403 0.78635 0.79701 0.84195 0.85976 0.86830 0.87866 0.88684 0.90098 0.91118 0.91813 0.92825 0.92894 0.94639 0.95034 0.95872 0.96432 0.97719 0.97826 0.99363 1.00591 1.01482 1.03654 1.04508 1.05512 1.06630 1.07869 1.09788 1.11012 1.12136 1.12957 1.14227 1.16898 1.18859 1.19751 1.20871 1.22087 1.24616 1.26792 1.29234 1.30930 1.35518 1.37844 1.39538 1.41395 1.41855 1.50366 1.51419 1.52950 1.74321 1.86235 22.29144 22.38971 22.40200 22.48007 22.49587 22.55908 22.56184 22.56682 22.57440 22.57971 22.61082 22.65166 22.65485 22.66006 22.68649 22.69758 22.73086 22.76736 22.78745 22.79444 31.51946 41.58066 41.59613</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="268">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="268">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="268">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  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  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="268">1.13240 0.85923 0.94350 0.93728 0.94889 1.20860 1.25065 0.19591 0.41376 0.45889 1.13251 0.85917 0.97142 0.86369 1.28194 1.04487 1.05744 0.43634 0.29174 0.33503 1.15916 0.83111 0.82032 0.67899 0.94930 1.04208 1.09857 0.08789 0.20693 0.29115 1.17429 0.81426 0.72453 0.63220 0.90191 0.88191 0.87697 0.16376 0.15353 0.12369 1.17429 0.81425 0.72461 0.63206 0.84196 0.92377 0.89432 0.07187 0.23047 0.13913 1.17434 0.81427 0.73617 0.61879 0.75421 0.91536 0.95687 0.04466 0.12629 0.21579 1.17434 0.81427 0.73638 0.62123 0.91787 0.83763 0.86991 0.09876 0.11598 0.16444 1.17447 0.81431 0.79848 0.14013 0.82628 0.83286 0.82362 0.05393 0.09299 0.12030 1.17446 0.81357 0.74025 0.66349 0.73476 0.91735 0.87493 0.02236 0.02712 0.04941 1.17438 0.81385 0.75062 0.42920 0.79205 0.88190 0.91578 0.23293 -0.16134 -0.21525 1.17440 0.81387 0.75059 0.45277 0.90178 0.89223 0.78682 -0.15778 -0.12884 0.18920 1.17439 0.81396 0.75459 0.56883 0.74740 0.90745 0.95568 0.21283 0.02758 0.20805 1.17437 0.81400 0.75215 0.55292 0.90754 0.93656 0.77264 0.05903 0.18075 0.21800 1.17437 0.81399 0.75218 0.54674 0.75860 0.93710 0.92062 0.22828 0.11922 0.11449 1.17438 0.81399 0.75211 0.56035 0.94926 0.89554 0.76950 0.19742 0.05846 0.21297 1.17450 0.81379 0.75841 0.23062 0.80775 0.79950 0.94564 0.15655 0.14637 -0.12706 1.17441 0.81413 0.75458 0.52837 0.76017 0.92674 0.92009 0.24720 0.11154 -0.00532 1.17441 0.81413 0.75458 0.52979 0.93240 0.90304 0.77054 0.15412 -0.02370 0.22599 1.17440 0.81414 0.75357 0.53341 0.76142 0.90866 0.93797 0.24368 -0.03444 0.14740 1.17441 0.81413 0.75409 0.52673 0.90941 0.92361 0.77160 -0.03831 0.15379 0.23315 1.17443 0.81415 0.75564 0.54059 0.75524 0.92710 0.91752 0.24179 0.11205 0.00352 1.17442 0.81415 0.75535 0.53883 0.91745 0.91309 0.77093 0.05226 0.07383 0.23587 1.17452 0.81403 0.74148 0.58704 0.77984 0.79504 0.97958 0.23930 0.25340 0.17389 0.51361 0.25507 0.51396 0.26232 0.51364 0.25723 0.51385 0.26144 0.51367 0.25411 0.51287 0.23566 0.51430 0.26439 0.51367 0.23946 0.51266 0.23318 0.51462 0.22863 0.51504 0.23203 0.51355 0.22378 0.51603 0.25891 0.51608 0.25758 0.51637 0.25954 0.51632 0.25994 0.51608 0.25757 0.51598 0.25632 0.49973 0.21574</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.349102 -0.274169 -0.165491 -0.447057 -0.446736 -0.356753 -0.350819 0.322627 -0.017707 0.385888 0.324955 -0.370769 -0.367970 -0.365597 -0.383978 0.293926 -0.231899 -0.235298 -0.240197 -0.222610 -0.242035 -0.246176 -0.538113 0.231316 0.223720 0.229131 0.224713 0.232228 0.251471 0.221317 0.246861 0.254159 0.256753 0.252933 0.262670 0.225057 0.226336 0.224092 0.223743 0.226350 0.227701 0.284527</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">-6.10025611e-01 -6.88260837e-01 -7.78085338e-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">-1.5505 -1.7494 -1.9777</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0620</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.6710 -124.9111 -127.9560</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.3896 4.0144 -0.6312</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.8417 -2.3984 -5.4433 7.3896 4.0144 -0.6312</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-41.1030 10.9349 30.4104 27.0489 -27.5685 -18.3000 13.6190 11.7555 -21.0263 11.1043</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5024.2947 -2930.7907 -1065.1164 -77.4332 1.0313 32.2253 2.3895 85.1811 -84.7561 -1426.6775 -1172.7639 -752.3760 29.5598 -22.3505 32.9424</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">-977.3658495</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.534E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.4E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.8301242,-1.7831572,-4.046967,5.4939528,2.9845738,-0.4692674</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H19N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6100256 -0.6882608 -0.7780853</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.7073551"
                        y3="-0.52142677"
                        z3="0.1858571">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000047515 -0.000058551 -0.000027674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000010599 -0.000020039 -0.000002659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000022883 0.000020827 0.000022974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003809 -0.000004430 -0.000000082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008136 -0.000010125 0.000003627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012305 -0.000005529 -0.000010926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000007582 -0.000033326 -0.000028060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000054729 0.000053634 0.000015923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000030871 -0.000001799 0.000038643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000013582 0.000019782 0.000004788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000040978 0.000002383 -0.000018304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000558 -0.000003522 0.000009110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011890 -0.000001232 -0.000003340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001602 0.000001642 -0.000011184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009306 0.000014518 0.000013657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000337 -0.000000092 -0.000007745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005094 0.000003674 -0.000001971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000773 0.000008749 0.000001174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001551 -0.000002907 0.000000036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000012771 0.000003549 -0.000000932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005419 0.000004406 0.000011099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007848 0.000003815 -0.000006846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004256 0.000000286 -0.000003873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002786 -0.000005520 -0.000003479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003988 0.000001190 -0.000001196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006770 -0.000004251 -0.000002949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007303 0.000003893 0.000003814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004315 -0.000005712 0.000001363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000211 -0.000010733 -0.000001652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002357 0.000006971 -0.000000757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001337 0.000003235 -0.000002298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002986 -0.000003120 0.000002085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000010123 0.000000255 0.000004327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001488 0.000001411 0.000003601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004031 -0.000004336 -0.000008073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000005275 0.000001415 0.000004787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001387 0.000006816 0.000001304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000002660 0.000006214 0.000003576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001342 0.000001276 -0.000002552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000003280 0.000003705 0.000004729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000002758 0.000005165 -0.000003189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000000475 -0.000003587 -0.000000875</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.78774585"
                        y3="1.20943327"
                        z3="1.41216083"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.97746752"
                        y3="-0.30768442"
                        z3="0.08710123"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-5.28758458"
                        y3="-0.79846279"
                        z3="-0.16221103"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.50496708"
                        y3="-1.41153676"
                        z3="-1.35429231"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.31228904"
                        y3="0.25956238"
                        z3="0.40803071"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.0456433"
                        y3="-1.46444605"
                        z3="-0.84107455"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.83810586"
                        y3="0.2237649"
                        z3="0.63308036"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.65801311"
                        y3="-0.03810441"
                        z3="0.62344288"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.91431086"
                        y3="1.35139646"
                        z3="0.00951048"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.63044324"
                        y3="-1.1104819"
                        z3="0.06647214"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.10360103"
                        y3="2.50450761"
                        z3="0.8028633"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.99877175"
                        y3="-0.78478949"
                        z3="-0.10026678"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.94210881"
                        y3="1.46566576"
                        z3="-1.40365011"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.19501761"
                        y3="-2.43071417"
                        z3="-0.19736596"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.75572656"
                        y3="-0.06851004"
                        z3="2.098763"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.3310737"
                        y3="3.75825251"
                        z3="0.19238197"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.91774709"
                        y3="-1.76346934"
                        z3="-0.53617795"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.158701"
                        y3="2.71848315"
                        z3="-2.01349818"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.11536027"
                        y3="-3.40780318"
                        z3="-0.63982723"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.35928591"
                        y3="3.87038445"
                        z3="-1.21590821"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.47964955"
                        y3="-3.07991511"
                        z3="-0.80996146"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.89917059"
                        y3="-0.16538671"
                        z3="3.31718925"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.25067432"
                        y3="-0.35414389"
                        z3="-0.46414145"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.49091825"
                        y3="-1.57478834"
                        z3="0.59827276"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.878484"
                        y3="-2.40688013"
                        z3="-1.64824349"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.57234987"
                        y3="-0.74571562"
                        z3="-2.23432928"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.43788541"
                        y3="1.24442935"
                        z3="-0.08290994"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.41364949"
                        y3="0.41354021"
                        z3="1.49601166"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.84081065"
                        y3="-2.40928567"
                        z3="-0.29886303"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.29548954"
                        y3="-1.36694698"
                        z3="-1.64355509"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.05294474"
                        y3="2.42059658"
                        z3="1.8926207"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.34395321"
                        y3="0.23434912"
                        z3="0.10508924"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.79507706"
                        y3="0.5711692"
                        z3="-2.01952776"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.13976947"
                        y3="-2.6816179"
                        z3="-0.06330966"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.47447038"
                        y3="4.6475168"
                        z3="0.81620517"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.97317985"
                        y3="-1.4977195"
                        z3="-0.66290274"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.17609906"
                        y3="2.79762215"
                        z3="-3.10633033"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.76638062"
                        y3="-4.4258419"
                        z3="-0.84734687"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.53211914"
                        y3="4.84409521"
                        z3="-1.68837116"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.19251667"
                        y3="-3.8393969"
                        z3="-1.15037851"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.0005276"
                        y3="-0.23520115"
                        z3="4.38429231"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2194999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H19NO2/c1-2-20(17-11-5-3-6-12-17,18-13-7-4-8-14-18)23-19(22)21-15-9-10-16-21/h1,3-8,11-14H,9-10,15-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,22,17,19,18,20,4,5,12,14,13,15,6,7,10,11,8,9,3,2,1/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:42OO1NCCCCC3CC3C3C3C3C3C3C2C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s2s3;s1;s9;s9;s10;s11;s10;s11;s9;s12;s13;s14;s15;s17s19;s18s20;s16;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000202508</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H19NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.70736"
                        y3="-0.52143"
                        z3="0.18586"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.78775"
                        y3="1.20943"
                        z3="1.41216"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.97747"
                        y3="-0.30768"
                        z3="0.0871"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-5.28758"
                        y3="-0.79846"
                        z3="-0.16221"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.50497"
                        y3="-1.41154"
                        z3="-1.35429"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.31229"
                        y3="0.25956"
                        z3="0.40803"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.04564"
                        y3="-1.46445"
                        z3="-0.84108"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.83811"
                        y3="0.22377"
                        z3="0.63308"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.65801"
                        y3="-0.0381"
                        z3="0.62344"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.91431"
                        y3="1.3514"
                        z3="0.00951"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.63044"
                        y3="-1.11048"
                        z3="0.06647"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.1036"
                        y3="2.50451"
                        z3="0.80286"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.99877"
                        y3="-0.78479"
                        z3="-0.10027"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.94211"
                        y3="1.46567"
                        z3="-1.40365"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.19502"
                        y3="-2.43071"
                        z3="-0.19737"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.75573"
                        y3="-0.06851"
                        z3="2.09876"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.33107"
                        y3="3.75825"
                        z3="0.19238"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.91775"
                        y3="-1.76347"
                        z3="-0.53618"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.1587"
                        y3="2.71848"
                        z3="-2.0135"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.11536"
                        y3="-3.4078"
                        z3="-0.63983"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.35929"
                        y3="3.87038"
                        z3="-1.21591"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.47965"
                        y3="-3.07992"
                        z3="-0.80996"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.89917"
                        y3="-0.16539"
                        z3="3.31719"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.25067"
                        y3="-0.35414"
                        z3="-0.46414"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.49092"
                        y3="-1.57479"
                        z3="0.59827"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.87848"
                        y3="-2.40688"
                        z3="-1.64824"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.57235"
                        y3="-0.74572"
                        z3="-2.23433"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.43789"
                        y3="1.24443"
                        z3="-0.08291"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.41365"
                        y3="0.41354"
                        z3="1.49601"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.84081"
                        y3="-2.40929"
                        z3="-0.29886"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.29549"
                        y3="-1.36695"
                        z3="-1.64356"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.05295"
                        y3="2.4206"
                        z3="1.89262"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.34395"
                        y3="0.23435"
                        z3="0.10509"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.79508"
                        y3="0.57117"
                        z3="-2.01953"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.13977"
                        y3="-2.68162"
                        z3="-0.06331"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.47447"
                        y3="4.64752"
                        z3="0.81621"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.97318"
                        y3="-1.49772"
                        z3="-0.6629"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.1761"
                        y3="2.79762"
                        z3="-3.10633"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.76638"
                        y3="-4.42584"
                        z3="-0.84735"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.53212"
                        y3="4.8441"
                        z3="-1.68837"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.19252"
                        y3="-3.8394"
                        z3="-1.15038"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.00053"
                        y3="-0.2352"
                        z3="4.38429"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <formula concise="C 20 H 19 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2194999999998</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/C20H19NO2/c1-2-20(17-11-5-3-6-12-17,18-13-7-4-8-14-18)23-19(22)21-15-9-10-16-21/h1,3-8,11-14H,9-10,15-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,22,17,19,18,20,4,5,12,14,13,15,6,7,10,11,8,9,3,2,1/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:42OO1NCCCCC3CC3C3C3C3C3C3C2C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s2s3;s1;s9;s9;s10;s11;s10;s11;s9;s12;s13;s14;s15;s17s19;s18s20;s16;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/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-22297.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=000202508-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000202508</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="42">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000110 0.000030 0.084606 0.020576</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">-2.734972e-06</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">1844.8036275725</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">628</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.707355"
                                 y3="-0.521427"
                                 z3="0.185857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.787746"
                                 y3="1.209433"
                                 z3="1.412161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.977468"
                                 y3="-0.307684"
                                 z3="0.087101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.287585"
                                 y3="-0.798463"
                                 z3="-0.162211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.504967"
                                 y3="-1.411537"
                                 z3="-1.354292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.312289"
                                 y3="0.259562"
                                 z3="0.408031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.045643"
                                 y3="-1.464446"
                                 z3="-0.841075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.838106"
                                 y3="0.223765"
                                 z3="0.63308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.658013"
                                 y3="-0.038104"
                                 z3="0.623443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.914311"
                                 y3="1.351396"
                                 z3="0.00951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.630443"
                                 y3="-1.110482"
                                 z3="0.066472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.103601"
                                 y3="2.504508"
                                 z3="0.802863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.998772"
                                 y3="-0.784789"
                                 z3="-0.100267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.942109"
                                 y3="1.465666"
                                 z3="-1.40365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.195018"
                                 y3="-2.430714"
                                 z3="-0.197366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.755727"
                                 y3="-0.06851"
                                 z3="2.098763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.331074"
                                 y3="3.758253"
                                 z3="0.192382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.917747"
                                 y3="-1.763469"
                                 z3="-0.536178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.158701"
                                 y3="2.718483"
                                 z3="-2.013498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.11536"
                                 y3="-3.407803"
                                 z3="-0.639827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.359286"
                                 y3="3.870384"
                                 z3="-1.215908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.47965"
                                 y3="-3.079915"
                                 z3="-0.809961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.899171"
                                 y3="-0.165387"
                                 z3="3.317189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.250674"
                                 y3="-0.354144"
                                 z3="-0.464141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.490918"
                                 y3="-1.574788"
                                 z3="0.598273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.878484"
                                 y3="-2.40688"
                                 z3="-1.648243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.57235"
                                 y3="-0.745716"
                                 z3="-2.234329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.437885"
                                 y3="1.244429"
                                 z3="-0.08291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.413649"
                                 y3="0.41354"
                                 z3="1.496012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.840811"
                                 y3="-2.409286"
                                 z3="-0.298863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.29549"
                                 y3="-1.366947"
                                 z3="-1.643555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.052945"
                                 y3="2.420597"
                                 z3="1.892621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.343953"
                                 y3="0.234349"
                                 z3="0.105089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.795077"
                                 y3="0.571169"
                                 z3="-2.019528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.139769"
                                 y3="-2.681618"
                                 z3="-0.06331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.47447"
                                 y3="4.647517"
                                 z3="0.816205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.97318"
                                 y3="-1.497719"
                                 z3="-0.662903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.176099"
                                 y3="2.797622"
                                 z3="-3.10633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.766381"
                                 y3="-4.425842"
                                 z3="-0.847347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.532119"
                                 y3="4.844095"
                                 z3="-1.688371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.192517"
                                 y3="-3.839397"
                                 z3="-1.150379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.000528"
                                 y3="-0.235201"
                                 z3="4.384292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2194999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H19NO2/c1-2-20(17-11-5-3-6-12-17,18-13-7-4-8-14-18)23-19(22)21-15-9-10-16-21/h1,3-8,11-14H,9-10,15-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,22,17,19,18,20,4,5,12,14,13,15,6,7,10,11,8,9,3,2,1/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:42OO1NCCCCC3CC3C3C3C3C3C3C2C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s2s3;s1;s9;s9;s10;s11;s10;s11;s9;s12;s13;s14;s15;s17s19;s18s20;s16;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H19NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.586354"
                                 y3="-0.481136"
                                 z3="0.198106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.645457"
                                 y3="1.321562"
                                 z3="1.336316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.849851"
                                 y3="-0.224298"
                                 z3="0.058578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.166474"
                                 y3="-0.676658"
                                 z3="-0.202749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.381505"
                                 y3="-1.355137"
                                 z3="-1.357261">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.176313"
                                 y3="0.383613"
                                 z3="0.336884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.930566"
                                 y3="-1.417085"
                                 z3="-0.821764">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.706661"
                                 y3="0.305529"
                                 z3="0.598092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a9"
                                 x3="0.78317"
                                 y3="-0.008627"
                                 z3="0.634511">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a10"
                                 x3="1.077334"
                                 y3="1.3484"
                                 z3="-0.032765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.739633"
                                 y3="-1.123389"
                                 z3="0.1362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.28083"
                                 y3="2.529387"
                                 z3="0.714741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.116723"
                                 y3="-0.833603"
                                 z3="-0.024571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.126261"
                                 y3="1.40303"
                                 z3="-1.448913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.279491"
                                 y3="-2.444087"
                                 z3="-0.078849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.860694"
                                 y3="0.020486"
                                 z3="2.111056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.543218"
                                 y3="3.751553"
                                 z3="0.056129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.020159"
                                 y3="-1.848604"
                                 z3="-0.406573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.377743"
                                 y3="2.624523"
                                 z3="-2.107008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.184414"
                                 y3="-3.4578"
                                 z3="-0.467441">
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                              </property>
                           </atom>
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                                 id="a21"
                                 x3="1.592449"
                                 y3="3.804241"
                                 z3="-1.355058">
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                              </property>
                           </atom>
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                                 id="a22"
                                 x3="3.557559"
                                 y3="-3.165879"
                                 z3="-0.631752">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="0.985903"
                                 y3="-0.02847"
                                 z3="3.33435">
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                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-6.115726"
                                 y3="-0.225286"
                                 z3="-0.536373">
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                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-5.396463"
                                 y3="-1.416173"
                                 z3="0.586291">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.772385"
                                 y3="-2.353849"
                                 z3="-1.614976">
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                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-4.422937"
                                 y3="-0.725334"
                                 z3="-2.26498">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.274235"
                                 y3="1.349558"
                                 z3="-0.196147">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.28872"
                                 y3="0.584915"
                                 z3="1.416016">
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                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-2.753253"
                                 y3="-2.342565"
                                 z3="-0.238052">
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                                 id="a31"
                                 x3="-2.167949"
                                 y3="-1.368838"
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                                 id="a32"
                                 x3="1.21398"
                                 y3="2.492074"
                                 z3="1.806217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.480959"
                                 y3="0.185775"
                                 z3="0.143249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.968215"
                                 y3="0.486895"
                                 z3="-2.029229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.217419"
                                 y3="-2.667072"
                                 z3="0.050588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.697412"
                                 y3="4.662868"
                                 z3="0.644548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.082637"
                                 y3="-1.610487"
                                 z3="-0.529298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.411284"
                                 y3="2.657636"
                                 z3="-3.201825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.816434"
                                 y3="-4.476092"
                                 z3="-0.637522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.792377"
                                 y3="4.753575"
                                 z3="-1.864958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.258396"
                                 y3="-3.95363"
                                 z3="-0.930337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.07162"
                                 y3="-0.055824"
                                 z3="4.404752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2194999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H19NO2/c1-2-20(17-11-5-3-6-12-17,18-13-7-4-8-14-18)23-19(22)21-15-9-10-16-21/h1,3-8,11-14H,9-10,15-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,22,17,19,18,20,4,5,12,14,13,15,6,7,10,11,8,9,3,2,1/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:42OO1NCCCCC3CC3C3C3C3C3C3C2C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s2s3;s1;s9;s9;s10;s11;s10;s11;s9;s12;s13;s14;s15;s17s19;s18s20;s16;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3187893 0.2058778 0.1588730</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= 15576 NPrTT= 79941 LenC2= 13754 LenP2D= 43428.</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= 268 RedAO= T EigKep= 7.95D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 259 260 260 260 260 MxSgAt= 42 MxSgA2= 42.</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">-976.977488367582</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-976.899067720952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.078420646630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.193885256648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.294817535696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.144877749216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.049007507433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.314619347596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169741598380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.362343529496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047724181900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.364199910994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001856381499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365572264009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001372353015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365682253524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109989515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365686717266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004463742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365787736166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101018900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365793522340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005786174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365792341834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001180506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365793699635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001357801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365793738997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365793740116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365793740217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365793740245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.365793740269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-977.365793740</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">9.723521618310e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.965313663820e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.170792080677e+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=      237766 IEndB=      237766 NGot=   402653184 MDV=   402504151</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402504151 LenY=   402431886</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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652492 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= 780000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 4.04D+02 7.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.08D+02 1.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.15D+00 1.58D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 5.34D-04 2.54D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.05D-07 2.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.08D-11 3.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 2.61D-15 2.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 604 with 129 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 218.46 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">220.617 4.399 239.758 -3.993 11.530 195.005</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">340.788 25.065 442.461 -7.477 45.725 389.016</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">PT7130.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Nov  7 19:22:31 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-18.79045 -18.72907 -14.02571 -10.02735 -9.99944 -9.93580 -9.93253 -9.91959 -9.91439 -9.91043 -9.90853 -9.90774 -9.90528 -9.90487 -9.90470 -9.90329 -9.90323 -9.90249 -9.90247 -9.90193 -9.90139 -9.90070 -9.89843 -0.99048 -0.91405 -0.86433 -0.78630 -0.77081 -0.73716 -0.71728 -0.67581 -0.67473 -0.67292 -0.66994 -0.66690 -0.62564 -0.58768 -0.55200 -0.54744 -0.54046 -0.53620 -0.52355 -0.50697 -0.48839 -0.47240 -0.46317 -0.45319 -0.45111 -0.42317 -0.41240 -0.39909 -0.39457 -0.39213 -0.38609 -0.38455 -0.38393 -0.37778 -0.37091 -0.36820 -0.36313 -0.35964 -0.33892 -0.32365 -0.32181 -0.31816 -0.31619 -0.31254 -0.31030 -0.30251 -0.29696 -0.29517 -0.29149 -0.25099 -0.24385 -0.24169 -0.22641 -0.22323 -0.22067 -0.21400 -0.20583 -0.19625</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.04849 -0.04149 -0.03813 -0.02788 -0.00431 0.00538 0.01799 0.07148 0.07870 0.08747 0.08905 0.09098 0.09523 0.10138 0.10440 0.11079 0.11880 0.12408 0.12698 0.12878 0.13591 0.13802 0.14184 0.14424 0.14601 0.15273 0.15656 0.16050 0.16944 0.17456 0.18308 0.18800 0.19423 0.19537 0.19943 0.20669 0.21200 0.21459 0.22263 0.22843 0.23725 0.23975 0.24839 0.25507 0.26156 0.26475 0.26659 0.27383 0.27897 0.27969 0.28485 0.28855 0.29315 0.29722 0.30077 0.30992 0.31529 0.32264 0.32814 0.33785 0.34536 0.35388 0.35489 0.36027 0.36250 0.36669 0.36850 0.37347 0.37634 0.38219 0.38601 0.38837 0.39914 0.40418 0.40809 0.41002 0.42099 0.42596 0.42858 0.43423 0.43912 0.44196 0.44785 0.45422 0.46161 0.47018 0.47164 0.49073 0.49577 0.50111 0.50918 0.51270 0.52724 0.53881 0.54444 0.56825 0.58111 0.59159 0.59585 0.60215 0.60554 0.62885 0.63366 0.64293 0.64797 0.65054 0.66874 0.68349 0.68819 0.71585 0.72396 0.74610 0.75650 0.78404 0.78637 0.79702 0.84196 0.85978 0.86831 0.87867 0.88688 0.90099 0.91121 0.91814 0.92826 0.92894 0.94640 0.95034 0.95873 0.96433 0.97718 0.97826 0.99364 1.00592 1.01482 1.03655 1.04508 1.05509 1.06633 1.07870 1.09788 1.11012 1.12136 1.12958 1.14227 1.16898 1.18859 1.19751 1.20871 1.22087 1.24617 1.26792 1.29235 1.30931 1.35518 1.37845 1.39537 1.41396 1.41856 1.50366 1.51420 1.52950 1.74323 1.86237 22.29145 22.38971 22.40201 22.48007 22.49587 22.55908 22.56185 22.56683 22.57441 22.57971 22.61082 22.65166 22.65486 22.66007 22.68649 22.69758 22.73086 22.76736 22.78745 22.79444 31.51946 41.58066 41.59614</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.349170 -0.274225 -0.165439 -0.447003 -0.446658 -0.356801 -0.350953 0.322761 -0.017553 0.385956 0.324910 -0.370787 -0.368036 -0.365655 -0.383937 0.293834 -0.231885 -0.235277 -0.240195 -0.222583 -0.242038 -0.246175 -0.538071 0.231293 0.223689 0.229122 0.224692 0.232229 0.251485 0.221326 0.246884 0.254154 0.256753 0.252948 0.262627 0.225056 0.226333 0.224088 0.223726 0.226348 0.227700 0.284527</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.349170 -0.274225 -0.165439 0.007979 0.007156 0.126913 0.117258 0.322761 -0.017553 0.385956 0.324910 -0.116633 -0.111282 -0.112707 -0.121310 0.293834 -0.006829 -0.008943 -0.016107 0.001144 -0.015691 -0.018476 -0.253544</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">-6.14106917e-01 -7.07293245e-01 -7.57351259e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.20616975e+02 4.39919778e+00 2.39757804e+02 -3.99265718e+00 1.15297817e+01 1.95004861e+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">-8.8860 -5.5251 -0.0009 -0.0007 -0.0003 2.0611 22.0543 24.4089 36.4168</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">21.6228 24.1825 36.3895 47.9308 53.9864 67.1771 78.7964 98.4444 114.5917 126.1973 161.2907 193.7501 207.2085 219.7166 232.5110 240.5696 268.3401 301.2321 303.7049 383.9395 391.1640 400.4288 403.6912 428.8974 497.2697 507.0901 540.5946 568.5923 614.8554 615.1634 617.4363 624.3706 635.0396 670.3495 686.0193 689.3404 701.4489 703.4670 713.2513 761.2109 771.7825 778.8078 852.6093 854.3510 856.8218 864.3129 888.3109 911.6229 912.0920 923.0312 929.2349 943.4165 967.0149 980.0888 982.1005 990.7063 992.0239 995.5583 997.8453 1004.6954 1016.5140 1029.5074 1038.8389 1060.6033 1084.9855 1092.2373 1118.6490 1157.4831 1161.0634 1171.4748 1172.2594 1183.4264 1187.7167 1190.8257 1194.6822 1208.9863 1217.5777 1241.9366 1302.6465 1313.1462 1316.3616 1321.9602 1322.8894 1339.5084 1357.3857 1379.8523 1384.4256 1433.5433 1437.7829 1471.1018 1476.4639 1478.7097 1481.0305 1490.8226 1498.3823 1591.5834 1595.3708 1609.4052 1612.6114 1655.6476 2136.7002 2975.0153 2986.2960 3011.3556 3012.1076 3061.0019 3063.9005 3079.5378 3093.4698 3122.6146 3123.6166 3131.9926 3133.4495 3144.4457 3146.3641 3156.9476 3160.6621 3168.5728 3177.7017 3429.9567</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">3.8925 4.4450 3.9692 3.8047 4.5453 3.9554 3.2350 4.3093 4.4528 5.6776 4.7168 4.3825 4.1544 4.6456 5.0990 1.6394 5.0011 5.0935 6.7692 5.4803 5.7001 2.8274 2.8844 6.5753 6.3299 4.3373 3.6504 1.8827 3.4017 3.5250 2.9507 2.9294 6.2650 1.2686 5.4515 9.3821 1.8928 1.8828 3.8084 2.2231 2.0309 2.3443 1.6430 1.3690 1.2600 1.9158 4.5796 2.9054 2.9466 1.3903 1.4386 1.9561 2.0158 1.4135 1.3977 5.6882 4.5300 1.3388 1.3994 4.0608 4.1523 2.1152 2.4323 1.9483 1.5819 1.6970 1.5937 1.6780 1.4727 1.0606 1.0516 2.4229 1.4608 1.1627 1.9851 4.0967 1.3077 1.3637 1.3396 1.2254 1.3325 1.3495 1.6559 1.5106 4.2050 8.5405 9.5967 2.2181 2.2392 1.0883 1.0917 2.2136 2.2184 1.0774 1.0903 6.2547 6.3806 6.0389 6.0599 11.8532 6.0407 1.0674 1.0656 1.0635 1.0638 1.0985 1.0956 1.1011 1.1055 1.0847 1.0847 1.0883 1.0887 1.0935 1.0940 1.0966 1.0989 1.0992 1.0956 1.1593</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0011 0.0015 0.0031 0.0051 0.0078 0.0105 0.0118 0.0246 0.0345 0.0533 0.0723 0.0969 0.1051 0.1321 0.1624 0.0559 0.2122 0.2723 0.3679 0.4760 0.5139 0.2671 0.2769 0.7126 0.9222 0.6571 0.6285 0.3586 0.7577 0.7859 0.6628 0.6728 1.4886 0.3359 1.5116 2.6267 0.5487 0.5490 1.1415 0.7589 0.7128 0.8378 0.7037 0.5888 0.5450 0.8432 2.1291 1.4226 1.4443 0.6979 0.7319 1.0257 1.1106 0.8000 0.7943 3.2894 2.6266 0.7818 0.8209 2.4151 2.5279 1.3209 1.5465 1.2912 1.0971 1.1928 1.1751 1.3246 1.1697 0.8576 0.8514 1.9993 1.2141 0.9715 1.6693 3.5280 1.1422 1.2392 1.3393 1.2450 1.3604 1.3895 1.7074 1.5970 4.5649 9.5807 10.8371 2.6857 2.7273 1.3877 1.4021 2.8518 2.8669 1.4109 1.4423 9.3350 9.5684 9.2160 9.2849 19.1436 16.2489 5.5660 5.5989 5.6823 5.6867 6.0640 6.0598 6.1524 6.2332 6.2313 6.2357 6.2899 6.2983 6.3704 6.3812 6.4390 6.4679 6.5023 6.5181 8.0360</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.4878 1.4663 0.0982 0.6981 0.5655 0.1683 0.6527 1.1398 0.7606 2.0299 0.0848 1.1506 4.1925 2.5000 0.2884 0.0496 0.3178 6.6650 8.4733 2.2662 6.9941 0.0048 0.2499 0.5318 5.0361 6.8125 6.9674 2.9835 7.1405 6.8737 9.2878 48.9858 12.0427 47.9075 1.7757 22.6430 31.7613 66.9266 24.9293 33.3733 38.2672 54.4273 8.6946 4.6286 1.1637 17.4956 116.9054 43.3485 17.1353 4.1839 3.5293 22.0108 80.8222 0.9194 0.7299 2.8752 1.0953 1.3010 0.2454 184.1144 21.6944 11.7637 9.7189 44.6718 2.9467 4.1658 16.2545 3.4430 27.3281 0.4359 0.0710 12.5594 15.7128 11.7028 5.7126 40.7984 28.3882 8.8362 2.9930 9.7584 1.8412 13.3285 99.2361 10.8296 306.3996 5.6585 0.5986 12.8447 11.5428 9.9228 17.0565 19.8368 11.0324 3.9753 7.1273 2.5983 0.4005 4.7432 0.5323 379.9138 1.5667 50.8470 27.7831 29.7944 30.1542 26.7304 10.9877 29.6655 60.2882 0.5462 0.4334 5.6002 7.6573 27.4362 30.6290 24.4046 29.5990 15.3264 8.7001 63.6835</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="15120">-0.01 0.03 -0.04 0.00 0.04 -0.05 -0.02 0.00 0.01 -0.02 -0.06 0.11 -0.05 -0.09 0.11 -0.02 -0.01 0.03 -0.03 -0.04 0.06 -0.01 0.02 -0.03 -0.01 0.01 -0.02 0.02 0.01 -0.02 -0.01 0.01 -0.01 -0.07 0.02 -0.01 0.02 -0.03 0.16 0.13 -0.01 -0.01 -0.04 0.05 -0.19 -0.03 0.01 -0.02 -0.04 0.02 0.00 0.02 -0.03 0.16 0.16 -0.01 -0.01 -0.03 0.05 -0.20 0.08 0.00 0.00 0.00 0.01 -0.02 -0.06 0.01 -0.02 -0.04 -0.09 0.13 0.02 -0.02 0.15 -0.04 -0.11 0.17 -0.09 -0.13 0.09 -0.05 -0.04 -0.01 0.02 0.03 0.02 0.02 -0.01 0.09 -0.06 -0.05 0.03 -0.16 0.03 -0.02 0.04 -0.06 0.30 0.20 -0.02 -0.02 -0.06 0.07 -0.33 -0.10 0.03 0.00 0.04 -0.05 0.30 0.25 -0.02 0.00 -0.05 0.08 -0.34 0.10 0.00 0.01 0.00 0.02 -0.02 -0.07 0.01 -0.02 0.01 -0.03 0.07 0.02 -0.08 0.15 0.02 0.01 0.04 0.02 0.09 -0.08 0.04 0.17 -0.11 0.02 0.01 0.05 0.02 0.09 -0.07 0.02 -0.03 0.09 0.02 -0.02 0.03 -0.02 -0.03 -0.01 0.02 -0.02 0.02 -0.16 0.02 -0.05 0.03 -0.03 0.09 0.06 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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
