<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268490</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.31246"
                        y3="-2.05991"
                        z3="1.74143"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.80826"
                        y3="-0.9263"
                        z3="1.80183"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.56425"
                        y3="-0.10344"
                        z3="0.51566"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.33318"
                        y3="1.07331"
                        z3="1.05415"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.13886"
                        y3="1.06589"
                        z3="2.59755"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.94067"
                        y3="0.33398"
                        z3="0.01382"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.10715"
                        y3="-0.88854"
                        z3="-0.60123"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.45191"
                        y3="-0.27499"
                        z3="2.89535"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.7962"
                        y3="0.94874"
                        z3="0.69967"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.90921"
                        y3="-0.65316"
                        z3="-0.23726"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.38267"
                        y3="-0.20172"
                        z3="-1.79863"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.25116"
                        y3="1.67611"
                        z3="-0.23809"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.43796"
                        y3="-2.24404"
                        z3="-0.49674"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.40313"
                        y3="1.94945"
                        z3="-0.07422"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5655"
                        y3="-0.13364"
                        z3="1.15506"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.16833"
                        y3="-0.29678"
                        z3="-0.72283"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.99505"
                        y3="-0.8614"
                        z3="-2.86418"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.51201"
                        y3="2.03075"
                        z3="-0.72684"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.05223"
                        y3="-2.90144"
                        z3="-1.5690"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.76278"
                        y3="1.86599"
                        z3="-0.38927"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.92279"
                        y3="-0.21345"
                        z3="0.83636"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.47337"
                        y3="1.04614"
                        z3="-0.96969"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.33484"
                        y3="-2.21473"
                        z3="-2.75112"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.5251"
                        y3="0.78616"
                        z3="0.06477"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.05676"
                        y3="2.03985"
                        z3="0.64288"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.53904"
                        y3="1.87953"
                        z3="2.91939"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.09294"
                        y3="1.22281"
                        z3="3.13599"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.56688"
                        y3="-0.65779"
                        z3="3.8998"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.67434"
                        y3="-1.70619"
                        z3="-0.03746"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.11747"
                        y3="0.85013"
                        z3="-1.89518"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.50847"
                        y3="2.4562"
                        z3="-0.05436"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.20426"
                        y3="-2.81093"
                        z3="0.41012"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.82082"
                        y3="2.79399"
                        z3="-0.43624"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.10072"
                        y3="-0.91916"
                        z3="1.75054"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.91349"
                        y3="-1.06919"
                        z3="-0.90988"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.20833"
                        y3="-0.3223"
                        z3="-3.78537"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.74308"
                        y3="3.07712"
                        z3="-0.91815"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.30619"
                        y3="-3.95637"
                        z3="-1.47625"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.22727"
                        y3="2.64479"
                        z3="-0.99179"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.51258"
                        y3="-1.05895"
                        z3="1.18763"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.45529"
                        y3="1.32213"
                        z3="-1.34962"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.81403"
                        y3="-2.72799"
                        z3="-3.58216"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.58255"
                        y3="0.72114"
                        z3="-0.18293"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <formula concise="C22H19NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2414999999998</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/C22H19NO/c24-23-17-16-21(18-10-4-1-5-11-18)22(23,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17,21H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,20,21,16,18,17,19,14,15,10,12,11,13,5,8,9,6,7,4,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,24.1/rA:43O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s3;s2s5;s4;s6;s7;s6;s7;s9;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s20s21;s4;s5;s5;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23700.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=000268490.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268490</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 3 8 4 6 7 5 9 25 8 26 27 10 12 11 13 28 14 15 16 29 17 30 18 31 19 32 20 33 21 34 22 35 23 36 22 37 23 38 24 39 24 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.2422 1.5462 1.3217 1.5748 1.529 1.5214 1.5556 1.5105 1.1204 1.4952 1.1069 1.1067 1.4055 1.4004 1.4076 1.3992 1.081 1.4031 1.4038 1.3958 1.0973 1.3948 1.0891 1.398 1.0927 1.3997 1.0947 1.3982 1.0878 1.3965 1.0898 1.3991 1.0894 1.3999 1.0884 1.3974 1.0885 1.396 1.089 1.3976 1.0887 1.399 1.0891 1.0884 1.088 1.088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">1 1 3 2 2 2 4 4 6 3 3 3 5 5 9 4 4 4 8 8 26 3 3 10 3 3 11 2 2 5 4 4 14 6 6 16 7 7 17 6 6 18 7 7 19 9 9 20 9 9 21 10 10 22 11 11 23 12 12 22 13 13 23 14 14 24 15 15 24 16 16 18 17 17 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">3 8 8 4 6 7 6 7 7 5 9 25 9 25 25 8 26 27 26 27 27 10 12 12 11 13 13 5 28 28 14 15 15 16 29 29 17 30 30 18 31 31 19 32 32 20 33 33 21 34 34 22 35 35 23 36 36 22 37 37 23 38 38 24 39 39 24 40 40 18 41 41 19 42 42 21 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">120.6152 126.8254 112.5447 101.721 106.4512 113.9333 114.2967 112.6528 107.6957 105.3376 114.21 108.7083 110.6976 108.9548 108.7886 104.5509 111.1914 111.9833 111.0587 111.7694 106.3971 118.5575 122.1962 119.2206 117.3275 123.3289 119.3368 112.56 124.4404 122.9994 119.3138 121.2133 119.4575 120.2945 119.603 120.0982 120.3317 119.9343 119.734 120.3961 120.217 119.3868 120.1023 120.8687 119.017 120.156 120.3784 119.4653 120.1752 119.9528 119.8692 120.2086 119.7181 120.0733 120.1373 119.8885 119.9742 120.1653 119.7858 120.0489 120.4298 119.4755 120.0944 120.221 119.7941 119.9848 120.2292 119.8086 119.9619 119.7134 120.1112 120.1755 119.6564 120.0847 120.2587 119.7608 120.1545 120.0845</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">1 1 1 8 8 8 1 1 3 3 2 2 2 6 6 6 7 7 7 2 2 4 4 7 7 2 2 4 4 6 6 3 3 3 9 9 9 25 25 25 3 3 5 5 25 25 4 4 26 26 27 27 3 3 12 12 3 3 10 10 3 3 13 13 3 3 11 11 4 4 15 15 4 4 14 14 6 6 29 29 7 7 30 30 6 6 31 31 7 7 32 32 9 9 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">3 3 3 3 3 3 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">4 6 7 4 6 7 5 28 5 28 5 9 25 5 9 25 5 9 25 10 12 10 12 10 12 11 13 11 13 11 13 8 26 27 8 26 27 8 26 27 14 15 14 15 14 15 2 28 2 28 2 28 16 29 16 29 18 31 18 31 17 30 17 30 19 32 19 32 20 33 20 33 21 34 21 34 22 35 22 35 23 36 23 36 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 18 41 18 41 19 42 19 42 16 41 16 41 17 42 17 42 21 43 21 43 20 43 20 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">-168.7291 71.3089 -47.2335 12.5742 -107.3878 134.0697 179.332 -0.542 -2.0692 178.0568 -17.3596 104.3189 -134.0063 96.9081 -141.4135 -19.7386 -139.7396 -18.0611 103.6137 -56.1453 125.7147 -167.5966 14.2635 66.4166 -111.7234 -179.0103 1.9442 -63.7922 117.1623 63.1606 -115.8849 16.8018 -103.1181 137.9992 -107.129 132.951 14.0684 133.2804 13.3604 -105.5222 119.3722 -62.0637 -121.9489 56.6152 -2.2584 176.3056 -9.6504 170.2257 110.3585 -69.7654 -130.9893 48.8868 -178.655 2.1031 -0.4585 -179.7004 178.4655 -1.5084 0.3374 -179.6365 -179.9063 0.1202 -0.8211 179.2053 179.8403 1.1118 0.8131 -177.9154 178.6725 -1.5068 0.0829 179.9036 -178.7258 1.8859 -0.1638 -179.5521 0.3218 -179.7233 179.5599 -0.4852 0.2745 -179.7597 -179.7519 0.2139 -0.0792 179.934 179.8949 -0.0919 -0.2629 179.9389 178.489 -1.3092 -0.0179 179.8808 -179.8402 0.0585 0.1801 -179.623 179.5689 -0.2342 -0.0591 179.9169 179.9861 -0.0378 0.2828 -179.894 -179.6829 0.1402 -0.0623 179.9617 179.9245 -0.0515 -0.2898 179.8874 179.5071 -0.3157 0.0327 179.8616 -179.8658 -0.0369 -0.1138 -179.9428 179.6889 -0.1401</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">258</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16653 NPrTT= 85639 LenC2= 15167 LenP2D= 48960.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 278 RedAO= T EigKep= 5.97D-04 NBF= 278</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 258</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="123">0.00194 0.00426 0.00522 0.00735 0.01009 0.01394 0.01442 0.01570 0.01720 0.02003 0.02031 0.02053 0.02072 0.02083 0.02088 0.02098 0.02100 0.02103 0.02107 0.02109 0.02111 0.02112 0.02115 0.02116 0.02117 0.02119 0.02120 0.02122 0.02127 0.02127 0.02132 0.02152 0.02195 0.02520 0.03548 0.04665 0.04938 0.05187 0.05936 0.06142 0.07080 0.08179 0.09082 0.09679 0.12212 0.14371 0.15821 0.15936 0.15990 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16009 0.16025 0.16052 0.16121 0.16962 0.19316 0.21576 0.21762 0.21989 0.22000 0.22003 0.22020 0.22032 0.22779 0.23646 0.23732 0.23983 0.24279 0.25617 0.25955 0.26802 0.29363 0.30069 0.30429 0.31317 0.31428 0.32631 0.32954 0.33052 0.34002 0.34137 0.34489 0.34838 0.34880 0.34922 0.34934 0.34955 0.34968 0.34987 0.34993 0.35022 0.35046 0.35062 0.35268 0.35822 0.38379 0.41462 0.41575 0.41594 0.41666 0.41930 0.42879 0.45073 0.45202 0.45459 0.45642 0.45713 0.45734 0.45869 0.45951 0.46133 0.46218 0.46481 0.48928 0.57801 0.61823</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.23837165D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00163892 0.00000103 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000073 0.00000035 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="248">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="248">2.48681 2.99595 2.51972 2.99698 2.92093 2.89107 2.95700 2.89212 2.08255 2.83958 2.09666 2.08672 2.68789 2.67764 2.67919 2.67813 2.06079 2.68087 2.68028 2.66325 2.06834 2.66825 2.07112 2.67331 2.06887 2.66689 2.06498 2.66750 2.07330 2.66952 2.07140 2.67397 2.07056 2.67051 2.07103 2.66735 2.07100 2.67089 2.07068 2.67144 2.07071 2.67111 2.07113 2.07067 2.07102 2.07069 2.11649 2.23580 1.92753 1.74822 1.82214 1.93936 1.98858 1.99525 1.95131 1.80278 2.00549 1.88792 1.97524 1.92976 1.86179 1.80633 1.93922 1.94900 1.93586 1.96640 1.86853 2.05090 2.16504 2.06713 2.07696 2.13137 2.07320 1.96718 2.08864 2.22662 2.07703 2.14226 2.06383 2.10772 2.07443 2.10093 2.10863 2.08836 2.08615 2.10823 2.11274 2.06217 2.10146 2.09434 2.08719 2.11408 2.08230 2.08678 2.10945 2.09379 2.07993 2.10105 2.08675 2.09538 2.09573 2.08979 2.09764 2.09990 2.08721 2.09608 2.10367 2.08552 2.09399 2.09562 2.09169 2.09588 2.09957 2.08926 2.09436 2.08229 2.10117 2.09972 2.08362 2.09979 2.09976 2.08380 2.09972 2.09967 -2.84618 1.37508 -0.73115 0.37674 -1.68518 2.49177 -3.11569 -0.01233 -0.06246 3.04090 -0.52019 1.63955 -2.56612 1.41463 -2.70881 -0.63129 -2.59472 -0.43497 1.64254 -1.11007 2.01465 -2.99959 0.12514 0.98817 -2.17029 2.73610 -0.46820 -1.58416 1.49473 0.70788 -2.49641 0.50469 -1.57385 2.62444 -1.67483 2.52982 0.44492 2.52094 0.44241 -1.64249 1.64250 -1.51154 -2.57552 0.55362 -0.44954 2.67961 -0.28818 2.89534 1.79267 -1.30700 -2.39618 0.78733 3.12413 -0.00264 -0.00157 -3.12834 -3.13090 0.02115 -0.00632 -3.13746 3.06963 -0.08194 -0.01138 3.12025 -3.07546 0.08735 0.00356 -3.11681 3.13438 -0.01439 0.00467 3.13909 -3.13200 0.01483 -0.00277 -3.13912 0.00772 -3.13539 3.13427 -0.00884 0.01079 -3.13886 -3.12085 0.01269 0.00812 -3.13335 3.13956 -0.00191 0.00487 -3.13366 3.12532 -0.01321 -0.00347 3.13966 -3.13787 0.00526 -0.00033 -3.14069 3.13607 -0.00429 -0.00593 3.13387 3.13719 -0.00619 -0.00222 3.13364 -3.13572 0.00013 -0.00192 3.14146 3.13955 -0.00026 -0.00555 -3.14141 3.13296 -0.00290 0.00027 -3.13897 3.14032 0.00108 0.00161 3.14085 -3.14122 -0.00198</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">0.000170 0.000021 0.006234 0.001639</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">-7.282490e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 3 8 4 6 7 5 9 25 8 26 27 10 12 11 13 28 14 15 16 29 17 30 18 31 19 32 20 33 21 34 22 35 23 36 22 37 23 38 24 39 24 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.316 1.5854 1.3334 1.5859 1.5457 1.5299 1.5648 1.5304 1.102 1.5026 1.1095 1.1042 1.4224 1.4169 1.4178 1.4172 1.0905 1.4187 1.4183 1.4093 1.0945 1.412 1.096 1.4147 1.0948 1.4113 1.0927 1.4116 1.0971 1.4126 1.0961 1.415 1.0957 1.4132 1.0959 1.4115 1.0959 1.4134 1.0958 1.4137 1.0958 1.4135 1.096 1.0957 1.0959 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">1 1 3 2 2 2 4 4 6 3 3 3 5 5 9 4 4 4 8 8 26 3 3 10 3 3 11 2 2 5 4 4 14 6 6 16 7 7 17 6 6 18 7 7 19 9 9 20 9 9 21 10 10 22 11 11 23 12 12 22 13 13 23 14 14 24 15 15 24 16 16 18 17 17 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">3 8 8 4 6 7 6 7 7 5 9 25 9 25 25 8 26 27 26 27 27 10 12 12 11 13 13 5 28 28 14 15 15 16 29 29 17 30 30 18 31 31 19 32 32 20 33 33 21 34 34 22 35 35 23 36 36 22 37 37 23 38 38 24 39 39 24 40 40 18 41 41 19 42 42 21 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">121.266 128.1019 110.4391 100.1654 104.4007 111.117 113.9374 114.3196 111.8018 103.2917 114.906 108.1699 113.173 110.5672 106.6728 103.4951 111.1092 111.6693 110.9166 112.6664 107.0587 117.5079 124.0475 118.4378 119.001 122.1183 118.7855 112.7112 119.6705 127.5759 119.0051 122.7422 118.249 120.7636 118.8562 120.3747 120.8158 119.654 119.5278 120.7929 121.0511 118.1534 120.4047 119.9971 119.5872 121.1281 119.3072 119.5635 120.8626 119.9656 119.1712 120.3812 119.5621 120.0567 120.0765 119.7359 120.186 120.3154 119.5882 120.0963 120.5313 119.4918 119.9767 120.0703 119.8449 120.0848 120.2967 119.7056 119.9978 119.3065 120.3883 120.305 119.3825 120.3091 120.3076 119.3929 120.3049 120.302</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">1 1 1 8 8 8 1 1 3 3 2 2 2 6 6 6 7 7 7 2 2 4 4 7 7 2 2 4 4 6 6 3 3 3 9 9 9 25 25 25 3 3 5 5 25 25 4 4 26 26 27 27 3 3 12 12 3 3 10 10 3 3 13 13 3 3 11 11 4 4 15 15 4 4 14 14 6 6 29 29 7 7 30 30 6 6 31 31 7 7 32 32 9 9 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">3 3 3 3 3 3 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">4 6 7 4 6 7 5 28 5 28 5 9 25 5 9 25 5 9 25 10 12 10 12 10 12 11 13 11 13 11 13 8 26 27 8 26 27 8 26 27 14 15 14 15 14 15 2 28 2 28 2 28 16 29 16 29 18 31 18 31 17 30 17 30 19 32 19 32 20 33 20 33 21 34 21 34 22 35 22 35 23 36 23 36 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 18 41 18 41 19 42 19 42 16 41 16 41 17 42 17 42 21 43 21 43 20 43 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">-163.0742 78.7862 -41.892 21.5857 -96.5538 142.768 -178.5158 -0.7067 -3.5786 174.2305 -29.8049 93.9393 -147.0278 81.0525 -155.2033 -36.1704 -148.6665 -24.9222 94.1107 -63.6024 115.4312 -171.8636 7.17 56.6178 -124.3486 156.7667 -26.8257 -90.7658 85.6418 40.5587 -143.0337 28.9164 -90.1749 150.3693 -95.9607 144.948 25.4921 144.4394 25.3481 -94.1078 94.1084 -86.6049 -147.5665 31.7201 -25.7566 153.5301 -16.5114 165.8907 102.7126 -74.8854 -137.2912 45.1108 178.9997 -0.1514 -0.0897 -179.2408 -179.3873 1.2116 -0.3621 -179.7632 175.8767 -4.6946 -0.6519 178.7769 -176.2111 5.0051 0.2039 -178.5799 179.5867 -0.8244 0.2678 179.8567 -179.4504 0.8497 -0.1586 -179.8585 0.4424 -179.6448 179.5806 -0.5065 0.618 -179.8432 -178.8115 0.7273 0.4655 -179.5275 179.8836 -0.1094 0.2789 -179.5454 179.0677 -0.7566 -0.1991 179.8892 -179.787 0.3013 -0.0189 -179.9484 179.6833 -0.2461 -0.3399 179.5577 179.7477 -0.3547 -0.127 179.5442 -179.6637 0.0075 -0.1099 179.9924 179.883 -0.0147 -0.3182 -179.9893 179.5053 -0.1659 0.0154 -179.8498 179.9269 0.0617 0.0921 179.9574 -179.9787</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.312462"
                                 y3="-2.059914"
                                 z3="1.741429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.808258"
                                 y3="-0.926297"
                                 z3="1.801832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.564248"
                                 y3="-0.10344"
                                 z3="0.515655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.33318"
                                 y3="1.073306"
                                 z3="1.054148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.138857"
                                 y3="1.065887"
                                 z3="2.597552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.940668"
                                 y3="0.333984"
                                 z3="0.013823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.107147"
                                 y3="-0.888542"
                                 z3="-0.601234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.451908"
                                 y3="-0.274989"
                                 z3="2.895351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.796197"
                                 y3="0.948744"
                                 z3="0.699667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.909207"
                                 y3="-0.65316"
                                 z3="-0.23726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.382672"
                                 y3="-0.201723"
                                 z3="-1.798633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.251156"
                                 y3="1.676105"
                                 z3="-0.238094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.437957"
                                 y3="-2.244038"
                                 z3="-0.49674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.403127"
                                 y3="1.949452"
                                 z3="-0.074215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.565496"
                                 y3="-0.133639"
                                 z3="1.155064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.168325"
                                 y3="-0.296783"
                                 z3="-0.722833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.995046"
                                 y3="-0.861404"
                                 z3="-2.864184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.512007"
                                 y3="2.030754"
                                 z3="-0.72684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.05223"
                                 y3="-2.901442"
                                 z3="-1.569002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.762778"
                                 y3="1.865987"
                                 z3="-0.389271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.92279"
                                 y3="-0.213448"
                                 z3="0.836359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.473375"
                                 y3="1.046142"
                                 z3="-0.969692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.334842"
                                 y3="-2.214725"
                                 z3="-2.751121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.525099"
                                 y3="0.78616"
                                 z3="0.064772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.056758"
                                 y3="2.039849"
                                 z3="0.642876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.539041"
                                 y3="1.879531"
                                 z3="2.919389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.092942"
                                 y3="1.222809"
                                 z3="3.135991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.566877"
                                 y3="-0.657792"
                                 z3="3.899796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.674337"
                                 y3="-1.706192"
                                 z3="-0.037456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.117467"
                                 y3="0.850128"
                                 z3="-1.895181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.508468"
                                 y3="2.456196"
                                 z3="-0.054358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.204256"
                                 y3="-2.81093"
                                 z3="0.410118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.82082"
                                 y3="2.793989"
                                 z3="-0.436243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.100717"
                                 y3="-0.919156"
                                 z3="1.750543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.913493"
                                 y3="-1.069191"
                                 z3="-0.909881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.208325"
                                 y3="-0.3223"
                                 z3="-3.785372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.74308"
                                 y3="3.077122"
                                 z3="-0.918145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.306191"
                                 y3="-3.956369"
                                 z3="-1.476245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.227267"
                                 y3="2.644791"
                                 z3="-0.991794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.512581"
                                 y3="-1.058952"
                                 z3="1.187626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.455288"
                                 y3="1.322134"
                                 z3="-1.349621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.814027"
                                 y3="-2.727985"
                                 z3="-3.582155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.582545"
                                 y3="0.72114"
                                 z3="-0.182925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C22H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2414999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H19NO/c24-23-17-16-21(18-10-4-1-5-11-18)22(23,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17,21H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,20,21,16,18,17,19,14,15,10,12,11,13,5,8,9,6,7,4,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,24.1/rA:43O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s3;s2s5;s4;s6;s7;s6;s7;s9;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s20s21;s4;s5;s5;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 1.242158 0.000000 2.426960 1.546249 0.000000 3.605213 2.420811 1.574828 0.000000 3.551043 2.344993 2.489172 1.555607 0.000000 3.018280 2.463257 1.528956 2.607539 3.396434 0.000000 2.979173 2.571793 1.521380 2.576864 3.748737 2.463009 0.000000 2.293043 1.321730 2.388515 2.413357 1.495204 3.300069 3.593758 0.000000 4.449837 3.393189 2.590879 1.510494 2.522393 3.848697 2.814401 3.372318 0.000000 2.905815 2.940491 2.523471 3.893776 4.503551 1.405547 3.047339 3.999323 5.058138 0.000000 4.342625 3.860916 2.502448 3.125141 4.581782 2.994977 1.407622 4.768163 3.092431 3.671260 0.000000 4.330992 3.607735 2.565263 2.951618 3.758379 1.400412 3.502981 4.106402 4.217762 2.420435 3.591458 0.000000 2.847327 2.927956 2.571287 3.663469 4.540893 3.544676 1.399187 4.021852 3.670158 3.715068 2.422609 4.760856 0.000000 5.759964 4.701327 3.656176 2.515058 3.611917 4.635304 3.688290 4.681633 1.403094 5.917860 3.418100 4.665182 4.650353 0.000000 4.369544 3.525455 3.194535 2.539712 3.067281 4.671896 3.114152 3.486159 1.403838 5.672816 3.673375 5.330685 3.421792 2.424203 0.000000 4.163793 4.249738 3.815836 5.029747 5.606571 2.429606 4.317942 5.186857 6.257025 1.395766 4.677388 2.793349 5.006072 6.974974 6.992672 0.000000 5.288921 5.002781 3.798581 4.419785 5.854748 4.281389 2.431058 5.967395 4.076704 4.710338 1.394840 4.886014 2.797645 4.203276 4.376107 5.618236 0.000000 5.259650 4.737994 3.845499 4.344432 5.031039 2.428316 4.651488 5.272658 5.602026 2.794003 4.615324 1.397996 5.824861 5.951583 6.720283 2.418305 5.765964 0.000000 4.154382 4.327255 3.845466 4.816282 5.825300 4.683028 2.425185 5.393620 4.530373 4.745660 2.790971 5.799794 1.399735 5.252664 4.167882 5.895290 2.417131 6.772596 0.000000 6.760965 5.787240 4.839493 3.804464 4.763830 5.919359 4.582139 5.756396 2.427872 7.133344 4.205573 6.018830 5.287560 1.398169 2.795882 8.227468 4.606973 7.284476 5.609565 0.000000 5.624629 4.880892 4.499829 3.819485 4.365392 5.946124 4.132984 4.835413 2.427297 6.929804 4.413134 6.545416 4.247883 2.795829 1.396492 8.240398 4.762935 7.921884 4.609901 2.419054 0.000000 5.195107 5.000494 4.336942 5.215327 5.830806 2.808750 4.985975 5.732028 6.488742 2.422954 5.081880 2.422880 5.930443 6.993149 7.446622 1.399086 6.093559 1.397378 6.817250 8.297183 8.680091 0.000000 5.216818 5.194449 4.328498 5.127821 6.387574 4.986963 2.808560 6.231990 4.704075 5.173967 2.421991 5.857751 2.426416 5.064329 4.593877 6.170681 1.399901 6.753795 1.396014 5.303340 4.855162 6.895080 0.000000 6.707342 5.864690 5.186149 4.316654 5.072705 6.481759 4.771424 5.823127 2.806498 7.578375 4.648429 6.841152 5.118801 2.423908 2.423801 8.795948 4.873861 8.171336 5.322447 1.397610 1.399049 9.061470 5.206948 0.000000 4.426248 3.271995 2.206223 1.120447 2.192630 2.618167 3.185930 3.253961 2.151088 4.020373 3.343458 2.392447 4.460399 2.563869 3.444213 4.922397 4.671513 3.716847 5.526175 3.960355 4.577290 4.805657 5.617577 4.785327 0.000000 4.183897 3.032175 3.116207 2.211310 1.106861 3.577092 4.524884 2.156415 3.353635 4.690058 5.238407 3.597557 5.443187 4.197965 4.099249 5.583353 6.581479 4.707057 6.748000 5.427067 5.350468 5.594504 7.240791 5.915219 2.332554 0.000000 4.301981 3.164364 3.372147 2.221184 1.106716 4.443054 4.404140 2.165148 2.550560 5.560151 5.185006 4.772098 5.064066 3.542600 2.816458 6.699299 6.352608 6.064635 6.256841 4.468688 3.919079 6.918940 6.821528 4.626311 2.864435 1.772447 0.000000 2.679625 2.128805 3.429245 3.450292 2.272657 4.239305 4.557063 1.081048 4.290210 4.754131 5.794975 5.040437 4.780732 5.604588 4.197624 5.871069 6.944961 6.108014 6.128884 6.596322 5.453366 6.471169 7.090506 6.536102 4.259697 2.720291 2.622033 0.000000 2.268095 2.733764 2.706884 4.238203 4.747815 2.168690 2.953481 3.948277 5.251448 1.097252 3.835424 3.414567 3.191644 6.256654 5.599185 2.165220 4.708336 3.891235 4.202566 7.370257 6.820112 3.417740 4.867864 7.619327 4.620324 5.114668 5.730812 4.587209 0.000000 4.872163 4.204826 2.680701 2.965617 4.497962 2.854229 2.167344 4.953713 3.092102 3.764217 1.089057 3.006418 3.410603 3.122286 4.032944 4.588880 2.153707 3.991488 3.880007 4.072840 4.803435 4.687300 3.407046 4.824182 2.808474 4.966967 5.138398 6.026932 4.216644 0.000000 4.864002 3.921351 2.787150 2.555942 3.417494 2.166848 3.754538 4.156498 3.709687 3.415204 3.699113 1.092651 5.106513 3.944333 4.976658 3.885948 5.016889 2.155783 6.128263 5.314748 6.117102 3.408337 6.097085 6.261561 1.663413 3.180488 4.297314 5.120434 4.322616 2.934578 0.000000 2.153334 2.552233 2.816423 3.939376 4.451837 3.827301 2.174359 3.610808 4.093075 3.843009 3.423211 5.155842 1.094703 5.266009 3.646682 5.169524 3.891922 6.208477 2.155033 5.930907 4.555885 6.217806 3.409856 5.632762 4.863369 5.371160 4.948858 4.172350 3.115617 4.327272 5.558037 0.000000 6.174147 5.075585 3.871660 2.719391 3.875467 4.516965 4.065087 5.067883 2.166986 5.856243 3.591471 4.227282 5.224719 1.087837 3.414353 6.745729 4.465277 5.394999 5.857628 2.152811 3.883616 6.554115 5.539138 3.405219 2.293147 4.203028 3.969795 6.034660 6.373154 2.967913 3.368100 5.894465 0.000000 3.598778 2.909436 3.048340 2.753009 2.916627 4.573767 3.083199 2.870789 2.164746 5.396430 4.007872 5.443239 3.093600 3.413225 1.089794 6.768000 4.745687 6.807501 4.006016 3.885650 2.157245 7.381108 4.746582 3.409920 3.825877 4.020842 2.742825 3.435645 5.159216 4.511646 5.260883 2.995348 4.318312 0.000000 4.580218 4.922069 4.677687 5.997940 6.510521 3.414648 5.033361 5.917456 7.189064 2.154684 5.439829 3.882781 5.494449 7.958861 7.815020 1.089439 6.226822 3.406953 6.275463 9.174093 9.047737 2.161461 6.613933 9.668469 5.972023 6.518750 7.596026 6.495792 2.486104 5.474044 4.975386 5.564837 7.778140 7.503300 0.000000 6.318164 5.970617 4.657118 5.112196 6.619104 4.978027 3.416425 6.884088 4.698587 5.445423 2.154849 5.342735 3.886083 4.512327 5.126930 6.187743 1.088443 6.096968 3.404208 4.779888 5.361023 6.487095 2.160313 5.201277 5.175864 7.270156 7.092668 7.894663 5.571095 2.477374 5.387158 4.980318 4.615525 5.639056 6.804627 0.000000 6.274582 5.660284 4.719823 4.951880 5.610225 3.412046 5.536350 6.050720 6.150683 3.882519 5.343025 2.156654 6.780368 6.305531 7.375996 3.406202 6.461338 1.088521 7.691673 7.621316 8.524770 2.158904 7.559678 8.635822 4.135419 5.140696 6.577355 6.873893 4.979751 4.562666 2.474908 7.212136 5.591903 7.565851 4.308346 6.655334 0.000000 4.561503 4.939435 4.723481 5.713779 6.571267 5.582967 3.408066 5.979492 5.388398 5.496895 3.879973 6.775876 2.155305 6.168280 4.808628 6.628011 3.406170 7.721547 1.089023 6.412189 5.119002 7.660620 2.158577 5.935291 6.504071 7.535530 6.938449 6.579575 4.793539 4.969002 7.145982 2.466710 6.849363 4.502010 6.880482 4.306751 8.676209 0.000000 7.764880 6.775952 5.725713 4.671119 5.664931 6.662921 5.441725 6.747569 3.412875 7.897789 4.851241 6.593662 6.205207 2.157066 3.884605 8.900065 5.123134 7.768115 6.416754 1.088724 3.406520 8.846318 5.922521 2.158598 4.625037 6.212944 5.374443 7.603849 8.214253 4.574645 5.814896 6.922057 2.474244 4.974369 9.866806 5.071658 7.982403 7.234825 0.000000 5.936308 5.357814 5.209486 4.693797 5.062835 6.705409 4.757826 5.308208 3.412871 7.568217 5.168049 7.433798 4.565532 3.884911 2.156016 8.921260 5.369287 8.809397 4.792473 3.406476 1.089091 9.478019 5.191104 2.159953 5.547808 6.095291 4.549340 5.772148 7.319258 5.697834 7.081795 4.715465 4.972694 2.480626 9.656630 6.015935 9.470867 5.076630 4.306854 0.000000 6.177042 6.048304 5.425292 6.272669 6.851299 3.897175 6.032235 6.753103 7.544736 3.409056 6.050250 3.409875 6.940845 7.985917 8.527936 2.161025 6.976285 2.160171 7.761090 9.283899 9.751147 1.088426 7.783279 10.094350 5.799076 6.534877 7.937877 7.441307 4.315811 5.619255 4.305948 7.225603 7.479463 8.469215 2.491054 7.282910 2.489540 8.578824 9.779025 10.557727 0.000000 6.209815 6.253781 5.416316 6.175599 7.442341 6.033610 3.896522 7.287643 5.643816 6.148346 3.407599 6.863269 3.412852 5.876317 5.453126 7.062224 2.161096 7.691883 2.159446 5.924248 5.503912 7.784627 1.087967 5.744493 6.639500 8.308803 7.827019 8.119975 5.809851 4.304311 7.096482 4.305402 6.355234 5.638415 7.426451 2.489075 8.466266 2.490318 6.434316 5.728759 8.615719 0.000000 7.679747 6.891710 6.241074 5.404646 6.122389 7.535737 5.722416 6.847093 3.894509 8.602413 5.522759 7.891887 5.946221 3.410171 3.409318 9.818713 5.544253 9.204445 5.963897 2.159816 2.160366 10.091886 5.766968 1.088014 5.850015 6.959888 5.605659 7.509025 8.607508 5.728485 7.301330 6.461672 4.302493 4.307203 10.672421 5.761961 9.646682 6.468305 2.488269 2.488365 11.115581 6.136200 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3808136 0.2107514 0.1920402</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-9.91616 -9.91418 -9.91161 -9.91094 -9.90537 -9.90399 -9.90237 -9.90202 -9.90179 -9.90128 -9.90108 -9.90008 -9.89905 -9.89657 -9.89620 -9.89508 -9.89473 -9.89408 -9.88954 -1.05242 -0.83579 -0.78901 -0.78460 -0.77632 -0.73184 -0.71043 -0.68053 -0.67863 -0.67382 -0.67147 -0.65917 -0.64202 -0.58427 -0.56033 -0.55093 -0.54913 -0.54085 -0.53433 -0.51825 -0.49907 -0.48221 -0.46641 -0.45689 -0.44275 -0.43088 -0.42973 -0.41619 -0.40670 -0.40413 -0.40023 -0.39507 -0.38773 -0.38417 -0.37697 -0.37601 -0.37260 -0.36602 -0.35558 -0.35330 -0.34501 -0.32780 -0.32656 -0.31940 -0.31477 -0.30805 -0.30462 -0.30035 -0.29650 -0.29112 -0.28655 -0.23311 -0.23193 -0.22869 -0.22325 -0.21719 -0.20646 -0.19576 -0.18229</array>
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                             dataType="xsd:double"
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                  </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>
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                              </property>
                           </atom>
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                                 x3="-0.750317"
                                 y3="-0.973687"
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                           </atom>
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                           </atom>
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                                 id="a4"
                                 x3="0.379002"
                                 y3="1.082267"
                                 z3="0.964646">
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                                 z3="2.46453">
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                           </atom>
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                                 y3="-1.946094"
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                                 x3="2.541088"
                                 y3="1.454008"
                                 z3="-0.318929">
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                                 y3="0.088273"
                                 z3="1.693696">
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                                 y3="-2.586539"
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                                 x3="3.927767"
                                 y3="1.28394"
                                 z3="-0.520819">
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                                 y3="-0.083364"
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                                 y3="1.164521"
                                 z3="-0.687403">
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                                 y3="-2.113357"
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                                 id="a24"
                                 x3="4.686714"
                                 y3="0.51282"
                                 z3="0.389028">
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                           </atom>
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                                 id="a25"
                                 x3="0.140581"
                                 y3="2.036004"
                                 z3="0.466618">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a26"
                                 x3="-0.892393"
                                 y3="1.842647"
                                 z3="2.618557">
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                                 x3="0.762161"
                                 y3="1.427248"
                                 z3="3.127538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a28"
                                 x3="-0.718136"
                                 y3="-0.752948"
                                 z3="3.695292">
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                              </property>
                           </atom>
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                                 x3="-2.598206"
                                 y3="-1.597576"
                                 z3="-0.460413">
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                              </property>
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                                 z3="-2.330372">
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                           </atom>
                        </atomArray>
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                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C22H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2414999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H19NO/c24-23-17-16-21(18-10-4-1-5-11-18)22(23,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17,21H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,20,21,16,18,17,19,14,15,10,12,11,13,5,8,9,6,7,4,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,24.1/rA:43O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s3;s2s5;s4;s6;s7;s6;s7;s9;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s20s21;s4;s5;s5;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 1.315965 0.000000 2.531968 1.585388 0.000000 3.681799 2.432316 1.585936 0.000000 3.645856 2.362827 2.470791 1.564775 0.000000 3.144686 2.474170 1.545692 2.625563 3.203938 0.000000 2.976906 2.569372 1.529888 2.618048 3.811032 2.546808 0.000000 2.382257 1.333377 2.401616 2.409122 1.502643 3.187603 3.634377 0.000000 4.393893 3.310749 2.627123 1.530443 2.583704 3.955889 2.922826 3.298517 0.000000 3.063751 2.995169 2.538345 3.926019 4.383689 1.422371 3.052019 3.960197 5.140836 0.000000 4.218983 3.856220 2.540436 3.451553 4.834572 2.946977 1.417767 4.888402 3.725181 3.320603 0.000000 4.417940 3.571506 2.617124 2.999619 3.421758 1.416944 3.705379 3.871002 4.432114 2.439339 3.832951 0.000000 2.977356 2.933961 2.579637 3.448006 4.439639 3.797101 1.417207 3.985560 3.262960 4.097160 2.439998 5.037127 0.000000 5.528232 4.521057 3.492060 2.541727 3.828002 4.630774 3.371238 4.660923 1.418653 5.810123 3.666710 4.951690 3.769178 0.000000 4.479441 3.568584 3.476064 2.588830 3.010055 4.942404 3.689867 3.366701 1.418345 5.989616 4.727202 5.571266 3.506230 2.434951 0.000000 4.287264 4.277741 3.850889 5.082484 5.422557 2.461716 4.384594 5.082833 6.393141 1.409332 4.389509 2.818213 5.464243 6.985557 7.314908 0.000000 5.169215 5.006128 3.848151 4.675185 6.097932 4.326454 2.460641 6.090339 4.604486 4.491329 1.411976 5.207889 2.823712 4.275299 5.445158 5.467004 0.000000 5.345755 4.706066 3.907548 4.411471 4.687215 2.461973 4.863761 5.022054 5.842750 2.818730 4.787344 1.414654 6.202789 6.291821 6.981960 2.439230 6.066940 0.000000 4.209929 4.330981 3.870391 4.672365 5.789204 4.940209 2.454501 5.389873 4.241441 5.085346 2.814267 6.145406 1.411256 4.367454 4.429394 6.355322 2.440210 7.232557 0.000000 6.508960 5.613649 4.742903 3.852403 4.988481 5.975876 4.375641 5.732541 2.464868 7.081630 4.619907 6.358902 4.402768 1.411580 2.819987 8.297699 4.870751 7.692114 4.671063 0.000000 5.643719 4.877475 4.731060 3.882622 4.389482 6.221291 4.626493 4.737333 2.462300 7.230667 5.501957 6.853499 4.179772 2.814708 1.412649 8.578254 5.927121 8.267662 4.729862 2.440865 0.000000 5.299288 4.999192 4.396498 5.287188 5.557791 2.852526 5.146416 5.542492 6.696906 2.450633 5.028263 2.451404 6.388733 7.199138 7.751972 1.415004 6.186961 1.411503 7.330185 8.573000 9.043868 0.000000 5.170460 5.202736 4.374312 5.185702 6.507392 5.162805 2.846526 6.304634 4.828943 5.258966 2.447595 6.225317 2.452722 4.598696 5.323531 6.366126 1.413174 7.183961 1.413373 4.899355 5.587617 7.252592 0.000000 6.563641 5.766872 5.259599 4.383149 5.220932 6.666344 4.922375 5.769453 2.853308 7.715014 5.461663 7.195332 4.589284 2.447601 2.451159 9.020982 5.675711 8.584083 4.847992 1.413665 1.413490 9.413976 5.393050 0.000000 4.563510 3.339850 2.195384 1.102039 2.207855 2.690877 3.130658 3.309740 2.127096 4.097659 3.545160 2.574590 4.195281 2.591957 3.409437 5.056430 4.791220 3.928656 5.290813 3.985400 4.559748 4.997181 5.545478 4.795148 0.000000 4.218122 2.995534 2.981188 2.220371 1.109505 3.179224 4.455499 2.163179 3.467372 4.363933 5.305012 2.980101 5.289034 4.535268 4.064583 5.159542 6.654333 4.065437 6.640717 5.779427 5.416000 5.045261 7.236299 6.153509 2.394840 0.000000 4.439632 3.218880 3.413372 2.223494 1.104246 4.283670 4.582935 2.180861 2.656218 5.477453 5.623516 4.424012 5.020539 3.878587 2.726451 6.525944 6.796049 5.678712 6.306947 4.832402 3.963346 6.620893 7.096251 4.872139 2.799543 1.780215 0.000000 2.686701 2.099216 3.434434 3.468163 2.333610 4.097501 4.580804 1.090523 4.220818 4.669374 5.882429 4.753134 4.743178 5.622025 4.011926 5.692993 7.038929 5.771065 6.115894 6.596129 5.287225 6.187694 7.143496 6.461111 4.352009 2.815464 2.695715 0.000000 2.483538 2.842904 2.696229 4.251601 4.727701 2.173429 2.832291 4.022522 5.259729 1.094521 3.273263 3.428190 3.554221 5.978672 5.923161 2.178113 4.247199 3.913209 4.458528 7.134080 7.088411 3.443981 4.761668 7.631866 4.643623 4.921889 5.771916 4.638743 0.000000 4.701474 4.204065 2.730692 3.526529 4.880973 2.617807 2.179180 5.123315 4.085646 3.079667 1.095988 3.165147 3.434813 3.960076 5.276691 3.904446 2.172609 3.968991 3.910125 5.061403 6.149201 4.292995 3.437190 6.063868 3.309777 5.131041 5.734967 6.153993 3.370912 0.000000 4.952626 3.889873 2.867699 2.632539 3.050069 2.192396 4.015665 3.910294 3.994199 3.443893 4.170477 1.094796 5.316289 4.430763 5.192111 3.912571 5.529612 2.159014 6.436546 5.832363 6.430735 3.428978 6.534289 6.706856 1.917223 2.526261 3.890350 4.829784 4.348989 3.519592 0.000000 2.493838 2.561526 2.800485 3.526977 4.167774 4.134129 2.179694 3.470162 3.313890 4.444877 3.434133 5.392587 1.092742 4.131500 3.160548 5.841006 3.916300 6.595053 2.169927 4.706806 3.880615 6.790899 3.438163 4.602970 4.468087 5.109199 4.641246 4.047936 3.844998 4.343441 5.638837 0.000000 5.863879 4.843911 3.541382 2.724716 4.146783 4.364000 3.427839 5.077978 2.177168 5.555616 3.342701 4.483960 4.150103 1.097145 3.430479 6.593411 3.997250 5.720213 4.696746 2.173594 3.911837 6.670435 4.634782 3.438685 2.356890 4.637287 4.373345 6.114084 5.866271 3.369081 3.937354 4.706309 0.000000 3.968803 3.130901 3.524458 2.813980 2.701016 4.947600 3.977792 2.708533 2.183188 5.896862 5.207181 5.644716 3.721276 3.433988 1.096140 7.213558 6.025411 7.015667 4.800969 3.916027 2.169471 7.708021 5.859265 3.437635 3.791731 3.792410 2.368948 3.130556 5.775284 5.755325 5.355925 3.091030 4.344090 0.000000 4.705227 4.966580 4.708575 6.050987 6.364705 3.449715 5.059188 5.853263 7.303882 2.170361 5.030470 3.913868 5.984025 7.903987 8.150740 1.095693 5.934556 3.434576 6.753806 9.171736 9.386730 2.180791 6.741267 9.852893 6.098430 6.144975 7.466572 6.357521 2.503387 4.642938 5.008258 6.345362 7.537693 8.003585 0.000000 6.156601 5.974438 4.713947 5.474923 6.942573 4.960904 3.449338 7.039922 5.438104 5.070132 2.174818 5.657242 3.919623 4.913728 6.377753 5.839319 1.095941 6.351506 3.436681 5.451569 6.804374 6.439843 2.180735 6.392752 5.410417 7.404080 7.652964 8.017345 4.936858 2.495748 5.973224 5.012206 4.446362 7.021655 6.259864 0.000000 6.349092 5.614903 4.789944 5.025478 5.222548 3.449397 5.784727 5.760395 6.428615 3.914619 5.636435 2.175618 7.150447 6.784176 7.611637 3.435618 6.891293 1.095925 8.173292 8.174343 8.874710 2.178254 8.070153 9.128602 4.373206 4.449334 6.110614 6.483825 5.009090 4.735430 2.472375 7.546477 6.133459 7.683504 4.345268 7.088238 0.000000 4.679029 4.948630 4.748370 5.473533 6.457871 5.895648 3.442845 5.939048 4.887181 5.987243 3.909974 7.140570 2.171380 5.058831 4.779676 7.267002 3.435063 8.244743 1.095755 5.133628 4.858839 8.307168 2.178513 5.038230 6.186859 7.385324 6.870361 6.533688 5.258559 5.005793 7.419008 2.490267 5.534251 5.072439 7.596024 4.345665 9.201639 0.000000 7.435161 6.561792 5.547874 4.716964 5.939692 6.656367 5.054060 6.743710 3.453121 7.739440 5.018949 6.948569 5.138999 2.175495 3.915733 8.887814 5.066278 8.209123 5.191579 1.095770 3.436430 9.103182 5.156140 2.179950 4.666023 6.647582 5.813491 7.643075 7.826497 5.382570 6.400055 5.582120 2.498219 5.011791 9.755307 5.449611 8.627360 5.658033 0.000000 6.047349 5.414545 5.530709 4.761922 5.029154 7.046284 5.437725 5.190322 3.450646 7.981878 6.410080 7.741707 4.796156 3.910685 2.175143 9.350936 6.780474 9.152271 5.285210 3.436086 1.095997 9.882169 6.279506 2.179046 5.524591 6.079770 4.494481 5.544216 7.752991 7.119722 7.351316 4.304686 5.007821 2.490053 10.113710 7.695186 9.783315 5.207568 4.345552 0.000000 6.277882 6.048003 5.492080 6.353782 6.568748 3.948271 6.203794 6.554352 7.770903 3.444330 5.997416 3.445455 7.434878 8.234710 8.838633 2.184390 7.077735 2.180344 8.325295 9.608240 10.132451 1.095750 8.177464 10.483727 6.008657 5.973980 7.613499 7.134203 4.351097 5.213886 4.330280 7.848215 7.653607 8.784600 2.518092 7.227944 2.513979 9.299537 10.098501 10.973926 0.000000 6.157789 6.265813 5.470079 6.239750 7.575090 6.224302 3.942459 7.367518 5.773896 6.247724 3.442350 7.260787 3.445801 5.408559 6.191453 7.283226 2.182050 8.167112 2.182212 5.496730 6.271214 8.183995 1.095937 5.940451 6.569156 8.319143 8.123054 8.179589 5.711769 4.343438 7.567186 4.342017 5.437845 6.765774 7.576112 2.517305 9.036280 2.513923 5.597609 6.895821 9.062158 0.000000 7.519256 6.793064 6.321877 5.478853 6.283792 7.734847 5.881039 6.798144 3.949069 8.750030 6.347612 8.272974 5.421535 3.442124 3.444952 10.063184 6.386047 9.654350 5.473115 2.182301 2.182112 10.476992 5.969720 1.095761 5.866393 7.218968 5.870744 7.433516 8.621037 6.986964 7.775546 5.425486 4.344756 4.341422 10.872424 7.038897 10.187938 5.503971 2.515878 2.514329 11.543877 6.354407 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3871417 0.2053792 0.1773431</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= 269 269 270 270 270 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16653 NPrTT= 85639 LenC2= 15085 LenP2D= 48576.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 278 RedAO= T EigKep= 7.15D-04 NBF= 278</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 269 270 271 271 271 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-977.919491406278</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.923908029827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004416623549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.065689460154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141781430327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.487279898163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.578409561991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.270724214401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.783444316238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.307052050787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036327836386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.315639153912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008587103125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.315889252418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000250098507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.316071930920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182678501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.316082195390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010264470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.316009800748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000072394643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.315997619827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012180920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.316011146665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013526838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.316011240787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.316011430539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.316011436729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.316011437225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.316011437355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.316011437343</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">-978.316011437</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">9.744470208202e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.312992625537e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.341271647158e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=763114875.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      253824 IEndB=      253824 NGot=   939524096 MDV=   187267902</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   187267902 LenY=   187190177</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38781 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.27337556e-01 1.09293445e+00 -7.62324607e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039881496 -0.082689793 -0.003268618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030124943 0.052149577 0.006210926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004349688 0.014031600 -0.001627455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004786533 0.009615734 -0.003780665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003825554 0.003227226 0.007395367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004854281 0.001556077 0.005648048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004042510 -0.001523399 0.006305414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011406961 0.022828651 0.005172343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008262417 0.005853041 -0.000486120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000554850 -0.014450145 0.000516049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002660864 0.004164189 0.000390545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004126018 0.006403971 0.001507995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000246749 -0.010328385 0.009456982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000243179 0.001511078 -0.000440685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000706585 -0.003796725 0.003643086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005494294 -0.006540547 -0.000754015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001529353 0.005014449 -0.006954840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002487121 0.009312299 -0.002166720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002199280 -0.007812220 0.000502073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004598009 0.007979274 -0.005677735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004034832 -0.007884126 0.004346887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009745261 0.003413686 -0.003708714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004493692 -0.004977764 -0.008325672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009925965 -0.000351681 -0.002660279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009855613 -0.011124946 0.005304442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001051206 0.001461357 0.000819968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000111425 0.000365003 -0.001701940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004670568 -0.009193711 0.001917751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006671 0.002803639 -0.000907617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001588659 0.004174312 -0.000837659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003228268 0.002382692 -0.001588176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000063311 0.002276030 -0.001151894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004336833 0.004360052 -0.001326738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393774 -0.002898282 0.002637746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002874121 -0.003000028 -0.000746880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001044558 0.002766719 -0.004102807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001193369 0.004863056 -0.001040116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001196239 -0.004565074 0.000325241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002455140 0.003560063 -0.002721727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002532743 -0.003641771 0.001397917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004505701 0.001568746 -0.001919411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002310794 -0.002637692 -0.004297583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005180045 -0.000226234 -0.001304714</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.082689793</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010969053</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">-978.334713134769</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.334828928917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115794149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.334826506082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002422836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335130019333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000303513251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335123594014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006425319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335131158890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007564875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335131068709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000090180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335131216502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335131219341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335131219714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335131219897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335131219869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-978.335131220</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.732717731271e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.257566115071e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.314310269732e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=763114875.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      253824 IEndB=      253824 NGot=   939524096 MDV=   187267902</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   187267902 LenY=   187190177</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38781 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="278">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278</array>
                     <array dataType="xsd:string" dictRef="x:label" size="278">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="278">-18.740560 -14.114895 -9.968172 -9.937727 -9.930307 -9.921962 -9.920764 -9.918412 -9.913399 -9.911983 -9.910160 -9.908962 -9.907496 -9.907148 -9.906786 -9.906189 -9.905649 -9.905458 -9.901085 -9.900846 -9.900773 -9.900111 -9.898624 -9.896592 -0.996430 -0.825828 -0.781949 -0.777950 -0.770575 -0.725593 -0.706906 -0.678248 -0.675591 -0.672800 -0.667612 -0.659770 -0.638148 -0.581042 -0.555360 -0.549465 -0.544370 -0.541030 -0.532532 -0.516919 -0.495844 -0.476922 -0.465088 -0.456249 -0.441045 -0.428409 -0.419787 -0.412374 -0.407877 -0.402383 -0.398686 -0.391998 -0.386423 -0.379644 -0.374766 -0.372424 -0.369029 -0.364627 -0.356726 -0.350265 -0.340317 -0.331683 -0.323563 -0.321620 -0.312812 -0.310211 -0.306304 -0.297773 -0.296979 -0.293311 -0.287289 -0.230945 -0.229860 -0.227867 -0.223544 -0.217594 -0.212945 -0.190729 -0.181898 -0.063022 -0.043773 -0.041645 -0.040197 -0.039119 -0.036546 -0.024084 0.061445 0.072471 0.081863 0.087066 0.089825 0.092564 0.101477 0.107327 0.112946 0.114892 0.127538 0.128414 0.130698 0.131078 0.136709 0.138543 0.139996 0.146041 0.149677 0.154712 0.158341 0.164309 0.169880 0.173817 0.188475 0.191974 0.195788 0.206298 0.206872 0.213635 0.222489 0.228054 0.230830 0.235219 0.241441 0.247445 0.252812 0.254574 0.260617 0.269703 0.272038 0.274270 0.283648 0.286036 0.296500 0.301914 0.309011 0.312640 0.320395 0.328053 0.333012 0.339682 0.341738 0.351984 0.354733 0.355769 0.361287 0.363481 0.366482 0.369421 0.370780 0.376652 0.381134 0.382011 0.387732 0.391017 0.401567 0.403886 0.410617 0.414843 0.418011 0.420111 0.423305 0.429987 0.433814 0.441282 0.448318 0.453126 0.455489 0.459742 0.464995 0.470690 0.478832 0.483804 0.493724 0.500661 0.505739 0.507228 0.519574 0.536696 0.553754 0.571623 0.575743 0.588020 0.596105 0.599450 0.609840 0.618070 0.624338 0.627977 0.631958 0.634436 0.642395 0.654586 0.657833 0.665468 0.678737 0.693662 0.702742 0.710053 0.716737 0.729349 0.730573 0.760173 0.776725 0.793282 0.815745 0.827721 0.836322 0.863779 0.885726 0.896905 0.901606 0.914656 0.919523 0.933427 0.938204 0.943767 0.959384 0.978228 0.991294 1.002145 1.006858 1.018614 1.032223 1.039687 1.048143 1.057135 1.071345 1.084705 1.108546 1.133372 1.136666 1.147540 1.155399 1.164913 1.190616 1.210865 1.217876 1.228444 1.274524 1.297102 1.317301 1.334069 1.342314 1.365848 1.404073 1.433110 1.477970 1.500467 1.518032 1.526722 1.556017 1.753713 22.284561 22.370084 22.403249 22.493314 22.540970 22.557848 22.559731 22.564777 22.570643 22.587469 22.627011 22.643453 22.668452 22.677551 22.688009 22.693683 22.704118 22.730694 22.756000 22.781283 22.784671 22.799582 31.432526 41.573607</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="278">29.118512 22.046067 15.957154 15.954408 15.956341 15.954311 15.956399 15.954426 15.953809 15.954306 15.955417 15.956040 15.955499 15.955422 15.956303 15.955474 15.954228 15.954422 15.955585 15.953844 15.955817 15.954290 15.955439 15.953897 2.377266 1.793544 1.531857 1.554011 1.497144 1.632044 1.616857 1.599412 1.603171 1.626254 1.622888 1.714222 1.630939 1.490495 1.413612 1.443583 1.464142 1.501241 1.502654 1.496328 1.392248 1.013332 1.201392 1.229823 1.376370 1.319010 1.322436 1.404297 1.437356 1.292375 1.361100 1.381735 1.334192 1.449047 1.223784 1.256005 1.238817 1.316199 1.493779 1.509358 1.426399 1.290134 1.053514 1.138849 1.055916 1.320713 1.387264 1.363185 1.401765 1.397547 1.525509 1.201077 1.134616 1.154016 1.217332 1.206251 1.247964 2.260205 2.011901 1.836908 1.405878 1.521076 1.370938 1.546106 1.446853 1.472186 1.876322 1.464571 1.324940 1.529629 1.223114 1.590911 1.436931 1.454103 1.520226 1.322448 1.702995 1.239258 1.152531 1.278286 1.164924 1.199692 1.193676 1.248291 1.286937 1.271497 1.492834 1.476227 1.386553 1.389428 1.412929 1.359558 1.705474 1.065365 1.887205 1.111157 1.092814 1.345252 1.127980 1.449517 1.195250 1.234039 1.232716 1.199395 1.355882 1.396870 1.391818 1.428549 1.552673 1.443491 1.358273 1.565633 1.586417 1.612918 1.476582 1.664935 1.699694 1.585067 1.719925 1.605967 1.705300 1.841299 1.647803 1.816655 1.683421 1.689921 1.600617 1.659005 1.726930 1.970956 1.776214 1.830479 1.930986 1.799332 1.961716 1.723963 1.763093 1.798149 1.897276 2.032966 2.002535 1.752026 2.059527 1.997442 2.126414 1.976902 2.309734 2.340456 2.077523 2.121224 2.002627 2.012644 2.237589 2.338970 2.264778 2.025343 1.966739 1.890469 2.261923 2.230083 1.753763 2.104983 2.341561 2.825367 3.070293 2.444549 2.488678 2.538219 2.220349 2.103106 2.048363 2.055206 2.032289 2.174619 2.515295 2.628269 2.530352 2.428953 2.473818 2.421060 2.450306 2.331939 2.380415 2.793291 2.488443 2.582089 2.743571 2.720290 2.703523 2.908726 2.829829 2.720491 2.958420 2.952016 2.937494 2.801841 2.893685 2.900834 2.931266 2.891472 2.886209 2.997698 3.027695 3.055462 2.958251 2.950283 2.783380 2.819101 2.653069 2.612254 2.793559 2.643738 2.698221 2.762773 2.610673 2.668632 2.805964 2.817277 2.958740 3.007814 2.888423 3.070235 2.920747 2.878770 3.249753 3.387763 3.166388 3.140173 2.961825 5.197742 57.410950 57.406298 57.405399 57.406874 57.414960 57.406504 57.406595 57.407717 57.406455 57.404493 57.395062 57.395713 57.398167 57.397196 57.399178 57.399739 57.399810 57.396766 57.398629 57.379384 57.384346 57.384079 80.069980 105.843985</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.732717731271D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7780S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 12:06:42 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.326689 0.026179 0.019657 -0.389495 -0.499957 0.483629 0.485380 -0.233863 0.556059 -0.363133 -0.349974 -0.418774 -0.437575 -0.479545 -0.352884 -0.247058 -0.248256 -0.267819 -0.247470 -0.230570 -0.251861 -0.242027 -0.248143 -0.253740 0.205036 0.236982 0.245800 0.279909 0.285195 0.229938 0.205246 0.285490 0.238425 0.243851 0.231350 0.226568 0.227972 0.228017 0.227430 0.229297 0.232079 0.228258 0.231086</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        z3="0.33902999"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.06999452"
                        y3="-2.33416119"
                        z3="0.42601938"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.95945459"
                        y3="2.05125309"
                        z3="-1.03217993"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.17499642"
                        y3="-0.38663371"
                        z3="2.55688211"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.94851769"
                        y3="-0.96479629"
                        z3="-1.04570589"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.42442786"
                        y3="-0.61887181"
                        z3="-4.23908838"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.01345214"
                        y3="3.20264336"
                        z3="-0.24604939"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.21320984"
                        y3="-3.45909294"
                        z3="-1.47897859"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.41469412"
                        y3="1.75221237"
                        z3="-1.38356756"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.62284106"
                        y3="-0.68292712"
                        z3="2.20956344"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.66968188"
                        y3="1.44577117"
                        z3="-0.94633211"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.90336327"
                        y3="-2.61361836"
                        z3="-3.82609919"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.76381074"
                        y3="0.380319"
                        z3="0.23736958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2414999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H19NO/c24-23-17-16-21(18-10-4-1-5-11-18)22(23,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17,21H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,20,21,16,18,17,19,14,15,10,12,11,13,5,8,9,6,7,4,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,24.1/rA:43O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s3;s2s5;s4;s6;s7;s6;s7;s9;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s20s21;s4;s5;s5;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268490</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H19NO)]</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="-1.18362"
                        y3="-2.21034"
                        z3="1.48674"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.75032"
                        y3="-0.97369"
                        z3="1.60796"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.54283"
                        y3="-0.04639"
                        z3="0.3389"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.3790"
                        y3="1.08227"
                        z3="0.96465"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.06541"
                        y3="1.11919"
                        z3="2.46453"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.96649"
                        y3="0.43531"
                        z3="-0.02212"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.10319"
                        y3="-0.82196"
                        z3="-0.81075"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.52624"
                        y3="-0.28649"
                        z3="2.72843"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.88254"
                        y3="0.85819"
                        z3="0.78736"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.91166"
                        y3="-0.54961"
                        z3="-0.42177"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.07578"
                        y3="-0.35856"
                        z3="-2.13864"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.38629"
                        y3="1.78719"
                        z3="0.04053"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.93663"
                        y3="-1.94609"
                        z3="-0.58675"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.54109"
                        y3="1.45401"
                        z3="-0.31893"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.65551"
                        y3="0.08827"
                        z3="1.6937"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.23502"
                        y3="-0.1892"
                        z3="-0.74587"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.57332"
                        y3="-0.99345"
                        z3="-3.21997"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.71206"
                        y3="2.15007"
                        z3="-0.29396"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.57805"
                        y3="-2.58654"
                        z3="-1.66844"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.92777"
                        y3="1.28394"
                        z3="-0.52082"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.04394"
                        y3="-0.08336"
                        z3="1.4978"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.64278"
                        y3="1.16452"
                        z3="-0.6874"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.40364"
                        y3="-2.11336"
                        z3="-2.98879"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.68671"
                        y3="0.51282"
                        z3="0.38903"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.14058"
                        y3="2.0360"
                        z3="0.46662"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.89239"
                        y3="1.84265"
                        z3="2.61856"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.76216"
                        y3="1.42725"
                        z3="3.12754"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.71814"
                        y3="-0.75295"
                        z3="3.69529"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.59821"
                        y3="-1.59758"
                        z3="-0.46041"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.73317"
                        y3="0.49716"
                        z3="-2.33037"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.69329"
                        y3="2.58043"
                        z3="0.33903"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.0700"
                        y3="-2.33416"
                        z3="0.42602"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.95946"
                        y3="2.05125"
                        z3="-1.03218"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.1750"
                        y3="-0.38663"
                        z3="2.55688"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.94852"
                        y3="-0.9648"
                        z3="-1.04571"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.42443"
                        y3="-0.61887"
                        z3="-4.23909"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.01345"
                        y3="3.20264"
                        z3="-0.24605"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.21321"
                        y3="-3.45909"
                        z3="-1.47898"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.41469"
                        y3="1.75221"
                        z3="-1.38357"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.62284"
                        y3="-0.68293"
                        z3="2.20956"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.66968"
                        y3="1.44577"
                        z3="-0.94633"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.90336"
                        y3="-2.61362"
                        z3="-3.8261"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.76381"
                        y3="0.38032"
                        z3="0.23737"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <formula concise="C22H19NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2414999999998</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/C22H19NO/c24-23-17-16-21(18-10-4-1-5-11-18)22(23,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17,21H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,20,21,16,18,17,19,14,15,10,12,11,13,5,8,9,6,7,4,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,24.1/rA:43O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s3;s2s5;s4;s6;s7;s6;s7;s9;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s20s21;s4;s5;s5;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24530.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=000268490-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268490</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000369 0.000080 0.044771 0.011184</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">-6.391404e-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">1991.6489136828</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">278</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">652</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">278</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.183617"
                                 y3="-2.210344"
                                 z3="1.486743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.750317"
                                 y3="-0.973687"
                                 z3="1.607962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.542832"
                                 y3="-0.046386"
                                 z3="0.338899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.379002"
                                 y3="1.082267"
                                 z3="0.964646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.065414"
                                 y3="1.119194"
                                 z3="2.46453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.966487"
                                 y3="0.435311"
                                 z3="-0.022124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.103193"
                                 y3="-0.821958"
                                 z3="-0.810751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.526243"
                                 y3="-0.286485"
                                 z3="2.728426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.882536"
                                 y3="0.858186"
                                 z3="0.787362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.91166"
                                 y3="-0.549612"
                                 z3="-0.421766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.075777"
                                 y3="-0.358564"
                                 z3="-2.138643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.386286"
                                 y3="1.787188"
                                 z3="0.040532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.93663"
                                 y3="-1.946094"
                                 z3="-0.586751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.541088"
                                 y3="1.454008"
                                 z3="-0.318929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.655513"
                                 y3="0.088273"
                                 z3="1.693696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.235017"
                                 y3="-0.189195"
                                 z3="-0.745867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.573323"
                                 y3="-0.993453"
                                 z3="-3.219968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.712062"
                                 y3="2.150066"
                                 z3="-0.293957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.578047"
                                 y3="-2.586539"
                                 z3="-1.668442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.927767"
                                 y3="1.28394"
                                 z3="-0.520819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.043945"
                                 y3="-0.083364"
                                 z3="1.497795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.642783"
                                 y3="1.164521"
                                 z3="-0.687403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.403642"
                                 y3="-2.113357"
                                 z3="-2.988785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.686714"
                                 y3="0.51282"
                                 z3="0.389028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.140581"
                                 y3="2.036004"
                                 z3="0.466618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.892393"
                                 y3="1.842647"
                                 z3="2.618557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.762161"
                                 y3="1.427248"
                                 z3="3.127538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.718136"
                                 y3="-0.752948"
                                 z3="3.695292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.598206"
                                 y3="-1.597576"
                                 z3="-0.460413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.733167"
                                 y3="0.497163"
                                 z3="-2.330372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.693286"
                                 y3="2.580428"
                                 z3="0.33903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.069995"
                                 y3="-2.334161"
                                 z3="0.426019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.959455"
                                 y3="2.051253"
                                 z3="-1.03218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.174996"
                                 y3="-0.386634"
                                 z3="2.556882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.948518"
                                 y3="-0.964796"
                                 z3="-1.045706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.424428"
                                 y3="-0.618872"
                                 z3="-4.239088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.013452"
                                 y3="3.202643"
                                 z3="-0.246049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.21321"
                                 y3="-3.459093"
                                 z3="-1.478979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.414694"
                                 y3="1.752212"
                                 z3="-1.383568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.622841"
                                 y3="-0.682927"
                                 z3="2.209563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.669682"
                                 y3="1.445771"
                                 z3="-0.946332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.903363"
                                 y3="-2.613618"
                                 z3="-3.826099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.763811"
                                 y3="0.380319"
                                 z3="0.23737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C22H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2414999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H19NO/c24-23-17-16-21(18-10-4-1-5-11-18)22(23,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17,21H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,20,21,16,18,17,19,14,15,10,12,11,13,5,8,9,6,7,4,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,24.1/rA:43O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s3;s2s5;s4;s6;s7;s6;s7;s9;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s20s21;s4;s5;s5;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 1.315965 0.000000 2.531969 1.585389 0.000000 3.681800 2.432317 1.585937 0.000000 3.645856 2.362827 2.470792 1.564775 0.000000 3.144687 2.474172 1.545692 2.625564 3.203939 0.000000 2.976907 2.569372 1.529887 2.618049 3.811032 2.546808 0.000000 2.382257 1.333377 2.401617 2.409122 1.502644 3.187604 3.634377 0.000000 4.393894 3.310749 2.627124 1.530443 2.583704 3.955890 2.922826 3.298517 0.000000 3.063751 2.995169 2.538345 3.926019 4.383690 1.422371 3.052019 3.960197 5.140837 0.000000 4.218984 3.856220 2.540435 3.451553 4.834571 2.946977 1.417766 4.888402 3.725181 3.320602 0.000000 4.417941 3.571507 2.617124 2.999620 3.421758 1.416943 3.705379 3.871002 4.432115 2.439338 3.832950 0.000000 2.977357 2.933962 2.579637 3.448007 4.439639 3.797102 1.417207 3.985561 3.262960 4.097160 2.439998 5.037127 0.000000 5.528232 4.521057 3.492060 2.541726 3.828002 4.630774 3.371237 4.660923 1.418652 5.810123 3.666710 4.951690 3.769179 0.000000 4.479441 3.568583 3.476064 2.588830 3.010054 4.942404 3.689866 3.366702 1.418344 5.989615 4.727201 5.571266 3.506230 2.434951 0.000000 4.287264 4.277742 3.850888 5.082484 5.422557 2.461715 4.384594 5.082832 6.393141 1.409332 4.389509 2.818212 5.464242 6.985556 7.314907 0.000000 5.169216 5.006128 3.848152 4.675186 6.097932 4.326454 2.460642 6.090340 4.604487 4.491329 1.411977 5.207889 2.823712 4.275300 5.445158 5.467005 0.000000 5.345756 4.706067 3.907547 4.411472 4.687216 2.461973 4.863761 5.022054 5.842750 2.818730 4.787344 1.414654 6.202789 6.291821 6.981960 2.439231 6.066941 0.000000 4.209929 4.330981 3.870391 4.672365 5.789204 4.940209 2.454501 5.389873 4.241440 5.085346 2.814266 6.145406 1.411255 4.367454 4.429393 6.355322 2.440210 7.232558 0.000000 6.508961 5.613649 4.742904 3.852403 4.988481 5.975876 4.375641 5.732542 2.464868 7.081630 4.619907 6.358902 4.402768 1.411581 2.819987 8.297699 4.870751 7.692115 4.671063 0.000000 5.643720 4.877475 4.731060 3.882622 4.389482 6.221292 4.626492 4.737334 2.462300 7.230667 5.501957 6.853499 4.179773 2.814707 1.412650 8.578253 5.927121 8.267662 4.729862 2.440865 0.000000 5.299288 4.999192 4.396497 5.287188 5.557791 2.852526 5.146416 5.542491 6.696907 2.450633 5.028263 2.451404 6.388733 7.199137 7.751972 1.415005 6.186962 1.411503 7.330185 8.573001 9.043868 0.000000 5.170461 5.202737 4.374313 5.185703 6.507392 5.162805 2.846526 6.304635 4.828943 5.258965 2.447595 6.225317 2.452722 4.598696 5.323531 6.366126 1.413174 7.183961 1.413373 4.899356 5.587618 7.252593 0.000000 6.563641 5.766872 5.259598 4.383148 5.220931 6.666344 4.922374 5.769453 2.853307 7.715014 5.461662 7.195331 4.589285 2.447601 2.451158 9.020981 5.675711 8.584083 4.847991 1.413665 1.413489 9.413975 5.393050 0.000000 4.563510 3.339851 2.195385 1.102039 2.207856 2.690878 3.130657 3.309741 2.127096 4.097659 3.545159 2.574590 4.195281 2.591956 3.409437 5.056430 4.791220 3.928657 5.290812 3.985400 4.559747 4.997181 5.545478 4.795147 0.000000 4.218122 2.995534 2.981188 2.220370 1.109506 3.179225 4.455498 2.163178 3.467372 4.363932 5.305011 2.980101 5.289034 4.535268 4.064583 5.159541 6.654334 4.065437 6.640717 5.779427 5.416000 5.045260 7.236299 6.153509 2.394841 0.000000 4.439632 3.218880 3.413372 2.223494 1.104245 4.283670 4.582934 2.180861 2.656218 5.477453 5.623516 4.424012 5.020540 3.878586 2.726452 6.525944 6.796049 5.678712 6.306947 4.832402 3.963347 6.620893 7.096252 4.872138 2.799543 1.780215 0.000000 2.686701 2.099216 3.434434 3.468163 2.333610 4.097502 4.580804 1.090523 4.220818 4.669375 5.882428 4.753134 4.743178 5.622025 4.011926 5.692992 7.038930 5.771065 6.115894 6.596129 5.287225 6.187694 7.143496 6.461111 4.352009 2.815464 2.695715 0.000000 2.483538 2.842905 2.696229 4.251602 4.727702 2.173429 2.832292 4.022522 5.259730 1.094521 3.273264 3.428190 3.554222 5.978673 5.923161 2.178112 4.247200 3.913209 4.458528 7.134081 7.088412 3.443980 4.761668 7.631866 4.643624 4.921889 5.771916 4.638744 0.000000 4.701475 4.204066 2.730692 3.526529 4.880973 2.617807 2.179180 5.123315 4.085646 3.079667 1.095988 3.165147 3.434813 3.960076 5.276691 3.904446 2.172610 3.968991 3.910125 5.061404 6.149201 4.292996 3.437190 6.063868 3.309776 5.131041 5.734967 6.153993 3.370912 0.000000 4.952626 3.889873 2.867699 2.632539 3.050069 2.192395 4.015665 3.910293 3.994199 3.443893 4.170476 1.094797 5.316289 4.430762 5.192110 3.912571 5.529612 2.159014 6.436545 5.832363 6.430734 3.428978 6.534289 6.706855 1.917223 2.526261 3.890350 4.829783 4.348989 3.519592 0.000000 2.493839 2.561526 2.800485 3.526978 4.167774 4.134130 2.179694 3.470163 3.313891 4.444877 3.434133 5.392587 1.092742 4.131499 3.160547 5.841006 3.916300 6.595053 2.169926 4.706805 3.880615 6.790900 3.438162 4.602969 4.468087 5.109199 4.641246 4.047937 3.844999 4.343441 5.638836 0.000000 5.863880 4.843911 3.541382 2.724716 4.146783 4.364001 3.427839 5.077979 2.177168 5.555616 3.342701 4.483961 4.150104 1.097144 3.430479 6.593411 3.997251 5.720213 4.696745 2.173594 3.911836 6.670436 4.634782 3.438684 2.356890 4.637287 4.373345 6.114084 5.866272 3.369082 3.937354 4.706308 0.000000 3.968803 3.130900 3.524458 2.813979 2.701015 4.947600 3.977792 2.708533 2.183188 5.896861 5.207180 5.644715 3.721276 3.433988 1.096140 7.213557 6.025411 7.015667 4.800968 3.916027 2.169472 7.708020 5.859265 3.437635 3.791731 3.792410 2.368949 3.130555 5.775284 5.755325 5.355925 3.091030 4.344090 0.000000 4.705228 4.966581 4.708575 6.050988 6.364705 3.449714 5.059189 5.853264 7.303883 2.170362 5.030470 3.913868 5.984025 7.903987 8.150740 1.095693 5.934557 3.434576 6.753806 9.171737 9.386731 2.180790 6.741267 9.852893 6.098430 6.144974 7.466572 6.357521 2.503387 4.642938 5.008257 6.345363 7.537694 8.003584 0.000000 6.156601 5.974438 4.713947 5.474923 6.942572 4.960903 3.449338 7.039922 5.438104 5.070131 2.174818 5.657242 3.919622 4.913728 6.377752 5.839319 1.095941 6.351506 3.436680 5.451569 6.804373 6.439843 2.180735 6.392751 5.410416 7.404079 7.652963 8.017345 4.936858 2.495748 5.973223 5.012205 4.446362 7.021654 6.259864 0.000000 6.349091 5.614903 4.789943 5.025478 5.222547 3.449396 5.784727 5.760394 6.428615 3.914619 5.636434 2.175617 7.150446 6.784175 7.611636 3.435618 6.891293 1.095924 8.173291 8.174343 8.874710 2.178254 8.070153 9.128601 4.373206 4.449333 6.110613 6.483824 5.009089 4.735430 2.472375 7.546476 6.133459 7.683503 4.345267 7.088238 0.000000 4.679029 4.948630 4.748370 5.473534 6.457871 5.895649 3.442845 5.939049 4.887182 5.987242 3.909974 7.140570 2.171380 5.058832 4.779676 7.267002 3.435062 8.244743 1.095755 5.133628 4.858839 8.307168 2.178513 5.038230 6.186859 7.385325 6.870362 6.533689 5.258559 5.005794 7.419008 2.490267 5.534251 5.072439 7.596025 4.345664 9.201639 0.000000 7.435161 6.561792 5.547874 4.716964 5.939692 6.656368 5.054059 6.743711 3.453121 7.739439 5.018948 6.948569 5.138999 2.175496 3.915733 8.887813 5.066278 8.209123 5.191578 1.095770 3.436429 9.103182 5.156140 2.179950 4.666023 6.647583 5.813491 7.643075 7.826497 5.382570 6.400055 5.582120 2.498219 5.011792 9.755307 5.449611 8.627360 5.658033 0.000000 6.047349 5.414544 5.530709 4.761922 5.029153 7.046285 5.437724 5.190323 3.450646 7.981878 6.410079 7.741707 4.796156 3.910685 2.175143 9.350935 6.780474 9.152271 5.285209 3.436085 1.095997 9.882169 6.279506 2.179045 5.524590 6.079770 4.494482 5.544216 7.752991 7.119722 7.351316 4.304686 5.007820 2.490053 10.113710 7.695185 9.783314 5.207568 4.345551 0.000000 6.277883 6.048004 5.492080 6.353782 6.568748 3.948271 6.203794 6.554351 7.770904 3.444330 5.997416 3.445454 7.434878 8.234710 8.838632 2.184391 7.077736 2.180344 8.325295 9.608240 10.132451 1.095750 8.177464 10.483727 6.008657 5.973980 7.613499 7.134203 4.351097 5.213886 4.330280 7.848215 7.653608 8.784600 2.518092 7.227944 2.513980 9.299537 10.098501 10.973926 0.000000 6.157789 6.265813 5.470078 6.239750 7.575090 6.224302 3.942459 7.367519 5.773896 6.247724 3.442350 7.260786 3.445800 5.408559 6.191452 7.283225 2.182049 8.167112 2.182212 5.496730 6.271214 8.183995 1.095937 5.940451 6.569156 8.319143 8.123054 8.179589 5.711769 4.343437 7.567186 4.342016 5.437844 6.765773 7.576112 2.517304 9.036280 2.513922 5.597608 6.895821 9.062158 0.000000 7.519257 6.793064 6.321877 5.478853 6.283792 7.734848 5.881039 6.798144 3.949069 8.750030 6.347612 8.272974 5.421536 3.442124 3.444952 10.063184 6.386047 9.654350 5.473115 2.182301 2.182112 10.476993 5.969721 1.095762 5.866393 7.218969 5.870744 7.433516 8.621038 6.986965 7.775546 5.425486 4.344756 4.341422 10.872424 7.038897 10.187938 5.503972 2.515879 2.514329 11.543877 6.354408 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H19NO</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="0.992451"
                                 y3="-0.243689"
                                 z3="2.715004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.659252"
                                 y3="-0.952212"
                                 z3="1.657301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.592579"
                                 y3="-0.296584"
                                 z3="0.21537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.260521"
                                 y3="-1.39205"
                                 z3="-0.55103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.111766"
                                 y3="-2.719989"
                                 z3="0.188228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.067591"
                                 y3="-0.218685"
                                 z3="-0.240077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.059534"
                                 y3="1.086349"
                                 z3="0.268312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.439378"
                                 y3="-2.265203"
                                 z3="1.582422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.767132"
                                 y3="-1.125638"
                                 z3="-0.588505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.944978"
                                 y3="0.609253"
                                 z3="0.513483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.222289"
                                 y3="2.019077"
                                 z3="-0.761569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.595995"
                                 y3="-0.933629"
                                 z3="-1.343423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.994449"
                                 y3="1.440597"
                                 z3="1.272761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.318539"
                                 y3="-0.449658"
                                 z3="-1.707244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.645363"
                                 y3="-1.539917"
                                 z3="0.445314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.308172"
                                 y3="0.714253"
                                 z3="0.171587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.424389"
                                 y3="3.273732"
                                 z3="-0.797986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.96231"
                                 y3="-0.820766"
                                 z3="-1.692265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.633929"
                                 y3="2.698271"
                                 z3="1.24174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.703108"
                                 y3="-0.188303"
                                 z3="-1.792239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.032101"
                                 y3="-1.28302"
                                 z3="0.36442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.824958"
                                 y3="0.002089"
                                 z3="-0.936562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.356195"
                                 y3="3.619641"
                                 z3="0.206576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.567648"
                                 y3="-0.605081"
                                 z3="-0.754301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.08123"
                                 y3="-1.42304"
                                 z3="-1.598282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.988138"
                                 y3="-3.208704"
                                 z3="-0.285199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.718321"
                                 y3="-3.447744"
                                 z3="0.16204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.544007"
                                 y3="-2.881873"
                                 z3="2.475737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.546794"
                                 y3="1.154791"
                                 z3="1.374768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.957852"
                                 y3="1.767894"
                                 z3="-1.534255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.958405"
                                 y3="-1.580145"
                                 z3="-1.955041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.209185"
                                 y3="0.746111"
                                 z3="2.088643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.654675"
                                 y3="-0.119376"
                                 z3="-2.5159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.249131"
                                 y3="-2.062413"
                                 z3="1.323677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.967714"
                                 y3="1.353301"
                                 z3="0.76922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.19502"
                                 y3="3.980317"
                                 z3="-1.603725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.348423"
                                 y3="-1.37662"
                                 z3="-2.554235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.348675"
                                 y3="2.959608"
                                 z3="2.030105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.106299"
                                 y3="0.337059"
                                 z3="-2.665247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.693363"
                                 y3="-1.610882"
                                 z3="1.174636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.883265"
                                 y3="0.089287"
                                 z3="-1.206842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.85478"
                                 y3="4.595383"
                                 z3="0.186166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.643391"
                                 y3="-0.406381"
                                 z3="-0.817467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C22H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2414999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H19NO/c24-23-17-16-21(18-10-4-1-5-11-18)22(23,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17,21H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,20,21,16,18,17,19,14,15,10,12,11,13,5,8,9,6,7,4,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,24.1/rA:43O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s3;s2s5;s4;s6;s7;s6;s7;s9;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s20s21;s4;s5;s5;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3871417 0.2053792 0.1773431</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16653 NPrTT= 85639 LenC2= 15085 LenP2D= 48576.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 278 RedAO= T EigKep= 7.15D-04 NBF= 278</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 268 269 269 270 270 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-977.954639010959</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.762177340486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.192461670474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.974233361201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212056020715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.646444486273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.327788874928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.318911246187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.672466759914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.321845918483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002934672297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.334249343097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012403424614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.334874998836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000625655739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.334958555693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083556857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.334971323001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012767307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335106360462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135037461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335104382335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001978127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335107132284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002749949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335107338475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335107934587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000596112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335107947741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335107949043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335107949310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335107949319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.335107949355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-978.335107949</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.732718743785e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.257566310122e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.314310414111e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=763115335.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      254284 IEndB=      254284 NGot=   939524096 MDV=   187267442</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   187267442 LenY=   187189717</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38781 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523384 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=762873758.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 4.93D+02 1.21D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 3.20D+02 4.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 9.22D-01 6.16D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.95D-04 1.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 8.51D-08 1.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.17D-11 1.97D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 3.20D-15 2.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 626 with 132 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 232.29 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">279.176 -7.705 216.912 -19.001 -2.099 200.788</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">482.116 -6.091 451.915 -52.315 21.738 461.468</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">PT6205S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 12:32:45 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-18.74056 -14.11491 -9.96817 -9.93774 -9.93031 -9.92196 -9.92076 -9.91842 -9.91338 -9.91198 -9.91015 -9.90896 -9.90750 -9.90716 -9.90679 -9.90619 -9.90565 -9.90547 -9.90107 -9.90084 -9.90075 -9.90009 -9.89862 -9.89658 -0.99643 -0.82583 -0.78194 -0.77795 -0.77056 -0.72559 -0.70691 -0.67825 -0.67559 -0.67280 -0.66761 -0.65977 -0.63815 -0.58104 -0.55536 -0.54947 -0.54437 -0.54103 -0.53253 -0.51692 -0.49584 -0.47692 -0.46509 -0.45624 -0.44104 -0.42841 -0.41979 -0.41237 -0.40788 -0.40239 -0.39869 -0.39199 -0.38642 -0.37965 -0.37477 -0.37243 -0.36903 -0.36463 -0.35672 -0.35027 -0.34032 -0.33168 -0.32356 -0.32162 -0.31281 -0.31021 -0.30630 -0.29778 -0.29698 -0.29331 -0.28729 -0.23095 -0.22985 -0.22786 -0.22355 -0.21759 -0.21293 -0.19073 -0.18190</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.06302 -0.04378 -0.04164 -0.04020 -0.03912 -0.03654 -0.02407 0.06145 0.07248 0.08187 0.08707 0.08983 0.09256 0.10149 0.10733 0.11295 0.11489 0.12755 0.12841 0.13070 0.13108 0.13671 0.13855 0.13999 0.14604 0.14967 0.15470 0.15834 0.16431 0.16988 0.17381 0.18847 0.19198 0.19579 0.20632 0.20687 0.21363 0.22250 0.22806 0.23082 0.23522 0.24144 0.24741 0.25282 0.25460 0.26061 0.26971 0.27205 0.27427 0.28367 0.28603 0.29650 0.30193 0.30903 0.31264 0.32042 0.32805 0.33302 0.33971 0.34176 0.35200 0.35470 0.35577 0.36127 0.36348 0.36650 0.36943 0.37078 0.37665 0.38112 0.38202 0.38772 0.39103 0.40153 0.40390 0.41063 0.41485 0.41801 0.42011 0.42332 0.42998 0.43383 0.44131 0.44833 0.45313 0.45548 0.45973 0.46500 0.47071 0.47885 0.48382 0.49374 0.50067 0.50574 0.50723 0.51958 0.53670 0.55383 0.57158 0.57573 0.58802 0.59610 0.59943 0.60984 0.61807 0.62433 0.62797 0.63193 0.63442 0.64238 0.65460 0.65784 0.66544 0.67875 0.69368 0.70275 0.71006 0.71672 0.72933 0.73059 0.76018 0.77673 0.79329 0.81575 0.82771 0.83632 0.86379 0.88573 0.89691 0.90162 0.91464 0.91954 0.93344 0.93821 0.94377 0.95937 0.97819 0.99130 1.00214 1.00687 1.01862 1.03223 1.03972 1.04816 1.05709 1.07135 1.08470 1.10854 1.13338 1.13667 1.14756 1.15542 1.16492 1.19061 1.21089 1.21787 1.22844 1.27454 1.29711 1.31732 1.33408 1.34232 1.36585 1.40409 1.43312 1.47799 1.50045 1.51803 1.52674 1.55602 1.75371 22.28457 22.37008 22.40326 22.49331 22.54097 22.55785 22.55973 22.56478 22.57065 22.58748 22.62701 22.64346 22.66845 22.67756 22.68801 22.69369 22.70413 22.73069 22.75600 22.78128 22.78467 22.79959 31.43252 41.57361</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.336803 0.014511 0.092122 -0.391509 -0.525126 0.409012 0.426918 -0.197042 0.511450 -0.340409 -0.401811 -0.417800 -0.347468 -0.405284 -0.406586 -0.246101 -0.239817 -0.254465 -0.251887 -0.232936 -0.246509 -0.242339 -0.245904 -0.242575 0.233644 0.248603 0.248563 0.272311 0.287030 0.251197 0.225981 0.247718 0.224802 0.246548 0.229395 0.222422 0.224903 0.223955 0.224513 0.224124 0.229719 0.225324 0.227607</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.336803 0.014511 0.092122 -0.157865 -0.027960 0.409012 0.426918 0.075270 0.511450 -0.053379 -0.150614 -0.191819 -0.099750 -0.180482 -0.160038 -0.016706 -0.017396 -0.029562 -0.027932 -0.008423 -0.022385 -0.012620 -0.020580 -0.014968</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">-3.40974230e-01 -5.93496389e-01 -1.17530724e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.79175957e+02 -7.70547329e+00 2.16911699e+02 -1.90011476e+01 -2.09941818e+00 2.00787957e+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">-15.0648 -11.6356 -3.3650 -0.0004 0.0002 0.0006 25.8588 40.4379 46.4492</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">24.5521 40.1934 46.4231 51.7717 61.2752 71.9977 107.4557 132.7814 159.6705 206.5534 230.5400 243.9844 254.0517 259.8984 280.6405 294.2836 318.4292 381.0334 400.2756 402.6519 405.5933 461.5676 487.0437 509.6135 547.9978 569.7893 596.5292 614.2082 615.4202 616.4877 641.4286 654.3383 677.5646 699.7480 700.3469 703.3991 707.6138 745.9473 759.1014 768.3470 773.0874 776.5814 845.6202 848.5250 853.7985 886.1393 900.1729 918.0977 922.2642 932.7904 953.7701 970.7377 973.8624 974.7317 977.8140 989.3996 990.3904 990.8489 993.3922 994.6855 996.5299 1004.0622 1029.9353 1032.4006 1033.7760 1047.5101 1087.2156 1088.8304 1094.7258 1137.7996 1172.0422 1172.8161 1173.4283 1174.5104 1178.6965 1194.6520 1197.3113 1199.2674 1221.2726 1229.0902 1236.8890 1279.1529 1295.3381 1317.9839 1327.0433 1328.0294 1349.7229 1376.1712 1379.8417 1388.6563 1432.6508 1435.2012 1442.8163 1467.4368 1482.9457 1485.1282 1485.4549 1556.9811 1587.0294 1590.4984 1593.2732 1609.6734 1613.2722 1614.2212 2966.1335 3043.3472 3052.1523 3117.5654 3119.5210 3119.7972 3123.1927 3128.9330 3133.3911 3133.5502 3141.8109 3144.4368 3145.5800 3156.5765 3157.9237 3162.5908 3167.6568 3178.8085 3204.8261</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">4.2648 4.0017 4.6482 4.6207 4.3361 4.3949 4.7900 6.3686 4.7990 5.7440 4.4993 4.5512 4.5376 5.4243 2.9480 6.3313 4.0449 3.5589 2.8006 2.8049 2.8241 4.3832 4.1131 3.4535 3.7428 4.4400 4.2577 6.3167 6.3680 6.3472 5.7468 4.3998 5.8096 1.6474 1.5869 1.8391 4.0161 1.6741 1.9661 2.1103 2.5629 2.2723 1.2515 1.2542 1.2484 2.7958 2.6424 1.4662 1.8192 1.9109 2.4743 2.3994 1.4886 1.3987 1.4004 4.6863 3.6742 3.7337 1.6014 1.5831 1.3590 2.8122 2.2114 2.1379 2.0843 2.1113 1.5907 1.6257 1.6916 1.3055 1.7041 1.1187 1.3105 1.0768 2.0499 1.1254 1.1836 1.1452 3.3263 3.0847 1.8285 1.5950 1.6800 1.7795 1.3824 1.3667 1.3998 6.5201 7.9560 4.3733 2.2479 2.2474 2.0708 1.1244 2.1549 2.2387 2.2011 6.8334 5.8961 6.1231 5.8608 5.9129 5.9845 6.0689 1.0675 1.0934 1.0848 1.0859 1.0872 1.0850 1.0845 1.0883 1.0879 1.0911 1.0937 1.0959 1.0927 1.0958 1.0989 1.1015 1.1003 1.0960 1.0947</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0015 0.0038 0.0059 0.0073 0.0096 0.0134 0.0326 0.0662 0.0721 0.1444 0.1409 0.1596 0.1726 0.2159 0.1368 0.3231 0.2416 0.3044 0.2644 0.2679 0.2737 0.5502 0.5749 0.5284 0.6622 0.8493 0.8927 1.4040 1.4210 1.4213 1.3931 1.1099 1.5714 0.4753 0.4586 0.5361 1.1848 0.5489 0.6675 0.7340 0.9025 0.8074 0.5272 0.5320 0.5362 1.2935 1.2615 0.7282 0.9117 0.9796 1.3261 1.3322 0.8318 0.7830 0.7889 2.7029 2.1234 2.1597 0.9311 0.9228 0.7952 1.6704 1.3821 1.3426 1.3124 1.3650 1.1078 1.1356 1.1944 0.9957 1.3793 0.9066 1.0632 0.8752 1.6780 0.9464 0.9997 0.9705 2.9231 2.7455 1.6482 1.5377 1.6608 1.8212 1.4344 1.4202 1.5025 7.2753 8.9249 4.9687 2.7183 2.7274 2.5398 1.4265 2.7920 2.9092 2.8616 9.7601 8.7495 9.1261 8.7657 9.0267 9.1768 9.3172 5.5337 5.9669 5.9542 6.2181 6.2336 6.2218 6.2328 6.2777 6.2933 6.3125 6.3610 6.3842 6.3702 6.4332 6.4569 6.4910 6.5048 6.5249 6.6246</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.3275 0.0462 0.1930 0.0587 0.0921 0.3278 2.6228 4.6627 0.7127 1.8582 0.4181 0.4583 0.2448 2.7467 0.0797 1.8932 0.9697 1.8299 0.0743 0.0257 0.2357 0.5075 3.7554 7.8300 4.0202 9.9939 13.4984 1.1636 0.3825 0.5210 28.3139 30.8343 0.4934 53.5855 89.2406 24.4510 6.3411 37.8044 15.1111 40.8842 18.4650 23.2042 0.5991 0.6982 0.9196 1.8409 10.2520 1.2625 2.5447 0.1946 3.7971 0.8225 0.4158 0.6038 0.8085 0.1128 0.6232 0.6637 0.7426 0.2023 0.1429 1.1528 9.7721 16.4559 3.0998 2.2284 8.1448 7.5962 7.5753 28.0788 5.8575 1.1832 3.4695 0.4800 28.4564 0.5390 6.0418 1.0410 12.9484 15.4487 4.4957 15.9212 1.5108 1.9746 2.3439 1.0230 3.2565 0.8018 0.0809 1.3307 17.7923 4.9145 12.9413 12.8727 5.9006 10.6883 38.0283 56.0320 2.4215 1.2033 1.3345 5.5025 2.6023 5.6169 30.8456 23.8278 14.9580 8.0615 1.4981 1.2244 2.0927 3.9436 8.1186 10.5234 28.0282 35.2496 36.2243 19.8059 33.1539 26.1149 16.2579 5.5741 3.1219</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">313.14666</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99997 -0.00295 -0.00733 0.00294 0.99999 -0.00228 0.00733 0.00226 0.99997</matrix>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.01858 0.00986 0.00851</array>
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.38714 0.20538 0.17734</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.345043</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.364415</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.365360</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.296278</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-977.990065</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-977.970692</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-977.969748</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-978.038830</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">78.929</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">145.394</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.121</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.388</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">226.897</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">67.886</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.098</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.943</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.314</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.905</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.892</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.831</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.794</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.875</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.773</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.756</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.709</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.684</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.449</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.638</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.464</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.338077</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.199132</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.863848</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.804595</scalar>
                     </list>
                  </module>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
