<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271701</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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="1.25223"
                        y3="0.34281"
                        z3="0.41932"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.87145"
                        y3="-1.28249"
                        z3="1.86584"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.07341"
                        y3="-1.3724"
                        z3="-1.21653"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1567"
                        y3="0.09445"
                        z3="0.72343"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.70636"
                        y3="-0.97726"
                        z3="-0.21265"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.80329"
                        y3="1.43984"
                        z3="0.51142"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.02229"
                        y3="-1.52953"
                        z3="0.02325"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.47167"
                        y3="-2.54582"
                        z3="-0.86187"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.32061"
                        y3="2.14699"
                        z3="1.60633"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.86517"
                        y3="2.00188"
                        z3="-0.7720"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.87992"
                        y3="-1.11072"
                        z3="1.08578"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.61523"
                        y3="-2.96134"
                        z3="-1.9290"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.99368"
                        y3="3.95343"
                        z3="0.12869"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.76424"
                        y3="-3.12805"
                        z3="-0.66708"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.91734"
                        y3="3.39372"
                        z3="1.41515"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.45879"
                        y3="3.25005"
                        z3="-0.9628"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.38355"
                        y3="-2.36559"
                        z3="-2.07011"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.1166"
                        y3="-1.6842"
                        z3="1.2521"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.56366"
                        y3="-2.70637"
                        z3="0.36546"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.18561"
                        y3="-0.4939"
                        z3="1.00251"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.61987"
                        y3="5.29452"
                        z3="-0.07278"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.52754"
                        y3="-0.21247"
                        z3="0.44103"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.6603"
                        y3="-0.5502"
                        z3="1.19858"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.66516"
                        y3="0.35952"
                        z3="-0.83196"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.93288"
                        y3="-0.30315"
                        z3="0.68031"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.9430"
                        y3="0.60146"
                        z3="-1.34376"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.0732"
                        y3="0.27249"
                        z3="-0.58837"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.21784"
                        y3="-0.26749"
                        z3="1.78174"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.25279"
                        y3="1.73194"
                        z3="2.6115"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.43793"
                        y3="1.45908"
                        z3="-1.6181"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.54425"
                        y3="-0.32418"
                        z3="1.76185"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.94856"
                        y3="-3.74124"
                        z3="-2.60943"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.09466"
                        y3="-3.90776"
                        z3="-1.35164"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.31876"
                        y3="3.93625"
                        z3="2.26857"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.50289"
                        y3="3.67921"
                        z3="-1.96181"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.31922"
                        y3="-2.63829"
                        z3="-2.86474"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.7737"
                        y3="-1.36791"
                        z3="2.06098"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.54938"
                        y3="-3.14346"
                        z3="0.52429"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.86512"
                        y3="6.09108"
                        z3="0.01425"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.40173"
                        y3="5.50771"
                        z3="0.66823"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.08235"
                        y3="5.39495"
                        z3="-1.06393"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.53699"
                        y3="-1.00711"
                        z3="2.18309"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.76898"
                        y3="0.60603"
                        z3="-1.41015"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.81592"
                        y3="-0.56094"
                        z3="1.26257"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.05632"
                        y3="1.04544"
                        z3="-2.33128"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.0685"
                        y3="0.46302"
                        z3="-0.98937"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
               </bondArray>
               <formula concise="C24H19NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.26229999999975</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/C24H19NO2/c1-17-11-13-19(14-12-17)23(27-24(26)20-8-3-2-4-9-20)22-21-10-6-5-7-18(21)15-16-25-22/h2-16,23H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,27,25,26,19,18,14,23,24,11,15,16,9,10,12,17,13,8,6,22,7,5,4,20,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,25.2,26.1/rA:46OO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s5;s7;s6;s6;s7;s8;;s8;s9s13;s10s13;s3s12;s11;s14s18;s1s2;s13;s20;s22;s22;s23;s24;s25s26;s4;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s23;s24;s25;s26;s27;/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-4007.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=000271701.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">000271701</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 14 12 12 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="46">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="46">0 0 2 0 0 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="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 17 18 18 19 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">4 20 20 5 17 5 6 28 7 9 10 8 11 12 14 15 29 16 30 18 31 17 32 15 16 21 19 33 34 35 36 19 37 38 22 39 40 41 23 24 25 42 26 43 27 44 27 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4626 1.3825 1.2107 1.3311 1.387 1.5254 1.5077 1.1202 1.4465 1.4023 1.4024 1.4206 1.4283 1.43 1.431 1.3953 1.0896 1.3953 1.0923 1.3733 1.0901 1.3755 1.0874 1.405 1.4043 1.4937 1.3722 1.0889 1.088 1.0882 1.0953 1.4251 1.0891 1.0899 1.4816 1.1008 1.0981 1.0983 1.404 1.4024 1.3961 1.0923 1.3976 1.0946 1.4002 1.0887 1.3986 1.0886 1.0898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">4 5 1 1 1 5 5 6 3 3 4 4 4 9 5 5 8 7 7 12 6 6 15 6 6 16 7 7 18 8 8 17 15 15 16 8 8 19 9 9 13 10 10 13 3 3 12 11 11 19 14 14 18 1 1 2 13 13 13 39 39 40 20 20 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">20 17 5 6 28 6 28 28 4 7 7 9 10 10 8 11 11 12 14 14 15 29 29 16 30 30 18 31 31 17 32 32 16 21 21 19 33 33 13 34 34 13 35 35 12 36 36 19 37 37 18 38 38 2 22 22 39 40 41 40 41 41 23 24 24 25 42 42 26 43 43 27 44 44 27 45 45 26 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">117.3784 118.9254 109.8049 103.4357 107.6914 112.7127 109.4567 113.4391 117.4035 122.8589 119.7338 119.8947 120.3458 119.7456 117.3416 123.7556 118.9029 118.905 119.4714 121.6235 120.0893 120.3468 119.5621 120.1605 119.5033 120.3342 120.5569 119.2117 120.2303 119.144 119.4586 121.3973 119.434 120.2602 120.2992 120.2399 118.676 121.0841 120.3064 119.7248 119.9676 120.2531 119.7088 120.0378 122.822 114.4161 122.7618 120.4433 120.7974 118.7593 120.3851 120.8836 118.7313 121.3182 109.673 128.9726 110.5841 112.4432 112.354 107.1183 107.091 106.9413 118.7234 120.6881 120.58 119.5098 119.7264 120.7631 119.5213 119.405 121.0733 120.03 119.9275 120.0423 120.0217 119.8643 120.114 120.3356 119.7868 119.8775</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="115">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">20 20 20 4 4 17 17 5 5 1 1 6 6 28 28 1 1 5 5 28 28 3 3 4 4 4 4 10 10 4 4 9 9 5 5 11 11 5 5 8 8 7 7 14 14 7 7 12 12 6 6 29 29 6 6 30 30 7 7 31 31 8 8 32 32 16 16 21 21 15 15 21 21 15 15 15 16 16 16 8 8 33 33 11 11 37 37 1 1 2 2 20 20 24 24 20 20 23 23 22 22 42 42 22 22 43 43 23 23 44 44 24 24 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">4 4 4 20 20 5 5 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 21 21 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">5 6 28 2 22 4 7 12 36 3 7 3 7 3 7 9 10 9 10 9 10 8 11 8 11 15 29 15 29 16 30 16 30 12 14 12 14 18 31 18 31 17 32 17 32 19 33 19 33 13 34 13 34 13 35 13 35 19 37 19 37 3 36 3 36 9 34 9 34 10 35 10 35 39 40 41 39 40 41 18 38 18 38 14 38 14 38 23 24 23 24 25 42 25 42 26 43 26 43 27 44 27 44 27 45 27 45 26 46 26 46 25 46 25 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-84.5824 154.8895 34.5269 -9.6604 172.3414 178.6474 -0.6403 0.2454 -179.5961 -8.2538 171.0571 106.4834 -74.2057 -126.2735 53.0374 -112.0285 66.6109 129.4408 -51.9199 4.3381 -177.0225 0.6501 -179.3569 -178.6217 1.3714 179.8647 0.3554 1.2171 -178.2921 -179.6954 -0.2134 -1.054 178.4279 -0.2586 179.7401 179.748 -0.2534 -179.7635 0.6203 0.2294 -179.3867 -0.0987 179.7623 179.9027 -0.2363 0.0921 -179.8495 -179.9093 0.1491 -0.549 179.8631 178.9642 -0.6238 0.2212 -179.9941 -179.2564 0.5282 -0.0412 179.9959 179.571 -0.3919 0.1231 179.9514 -179.7351 0.0932 -0.2846 179.3024 -179.3572 0.2298 0.4485 -179.3354 179.5208 -0.2632 90.1027 -29.5876 -150.3013 -88.9619 151.3479 30.6341 0.0989 -179.9194 -179.9609 0.0208 -0.1261 179.8918 179.8376 -0.1445 156.3 -24.7606 -21.5003 157.4392 179.4355 -0.2597 0.4949 -179.2003 -179.3188 0.4671 -0.3991 179.3868 -0.2524 179.9065 179.4395 -0.4015 0.061 -179.9891 -179.7212 0.2287 -0.0819 -179.9605 179.759 -0.1196 0.1786 -179.9429 -179.7711 0.1074</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">254</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 20100 NPrTT= 103909 LenC2= 16924 LenP2D= 52234.</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= 308 RedAO= T EigKep= 5.46D-04 NBF= 308</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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 24 out of a maximum of 254</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="132">0.00001 0.00120 0.00409 0.00514 0.00944 0.01435 0.01588 0.01611 0.01690 0.01719 0.01738 0.01872 0.01893 0.01937 0.02015 0.02031 0.02053 0.02073 0.02076 0.02079 0.02091 0.02094 0.02095 0.02099 0.02101 0.02104 0.02110 0.02112 0.02117 0.02122 0.02131 0.02159 0.02205 0.02231 0.02259 0.02345 0.02474 0.03302 0.06118 0.06360 0.06505 0.06851 0.07232 0.08600 0.14833 0.15194 0.15895 0.15933 0.15961 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16004 0.16025 0.16033 0.16089 0.16136 0.16270 0.19654 0.19720 0.20510 0.21946 0.22003 0.22012 0.22050 0.22356 0.22677 0.22989 0.23208 0.23620 0.24064 0.24260 0.24661 0.24941 0.25139 0.25326 0.25945 0.28110 0.28725 0.31009 0.31532 0.32184 0.33441 0.33630 0.33867 0.34047 0.34177 0.34226 0.34319 0.34549 0.34576 0.34826 0.34841 0.34870 0.34913 0.34925 0.34952 0.34968 0.35000 0.35086 0.35105 0.35399 0.36038 0.37702 0.38140 0.38879 0.40106 0.40449 0.41477 0.41534 0.41709 0.41743 0.42391 0.44522 0.45160 0.45257 0.45534 0.45731 0.45845 0.46342 0.46727 0.47795 0.48407 0.48597 0.50048 0.51161 0.56820 0.90873</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.42394518D-09.</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">0.00297527 0.00001919 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001852 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="244">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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</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">0.000025 0.000004 0.023006 0.002975</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.756196e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 17 18 18 19 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">4 20 20 5 17 5 6 28 7 9 10 8 11 12 14 15 29 16 30 18 31 17 32 15 16 21 19 33 34 35 36 19 37 38 22 39 40 41 23 24 25 42 26 43 27 44 27 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4921 1.3988 1.2573 1.3463 1.3823 1.5364 1.5209 1.1052 1.4478 1.4134 1.4179 1.449 1.434 1.4327 1.4329 1.4134 1.0976 1.4083 1.0955 1.3969 1.0938 1.393 1.0954 1.4168 1.4217 1.5191 1.3957 1.0963 1.0966 1.0972 1.0951 1.4305 1.0954 1.0955 1.4909 1.1058 1.1036 1.1068 1.4191 1.4191 1.4097 1.0951 1.4109 1.0933 1.4158 1.0954 1.4155 1.0955 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">4 5 1 1 1 5 5 6 3 3 4 4 4 9 5 5 8 7 7 12 6 6 15 6 6 16 7 7 18 8 8 17 15 15 16 8 8 19 9 9 13 10 10 13 3 3 12 11 11 19 14 14 18 1 1 2 13 13 13 39 39 40 20 20 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">20 17 5 6 28 6 28 28 4 7 7 9 10 10 8 11 11 12 14 14 15 29 29 16 30 30 18 31 31 17 32 32 16 21 21 19 33 33 13 34 34 13 35 35 12 36 36 19 37 37 18 38 38 2 22 22 39 40 41 40 41 41 23 24 24 25 42 42 26 43 43 27 44 44 27 45 45 26 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">115.5452 118.7489 110.4103 106.1995 107.0093 113.3141 108.914 110.7925 116.7623 122.961 120.2599 120.4955 120.5227 118.9748 117.4868 123.968 118.5446 118.2469 119.5327 122.2202 120.5503 119.7567 119.6882 120.2587 119.0303 120.7091 120.7485 120.093 119.1571 119.2116 120.1801 120.6082 118.0653 121.2522 120.6819 120.5183 118.9073 120.5744 120.921 119.6586 119.4194 121.2275 119.5764 119.1961 123.3339 115.2543 121.4112 120.5152 119.9738 119.511 120.1381 120.2645 119.5973 122.7473 111.8593 125.3844 111.3498 111.559 111.1622 107.8864 107.0281 107.6457 118.0835 121.8936 120.0223 120.001 118.5805 121.4183 119.7512 119.0933 121.1551 119.9841 119.9591 120.0568 120.1903 119.8506 119.9591 120.0507 119.9719 119.9773</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">20 20 20 4 4 17 17 5 5 1 1 6 6 28 28 1 1 5 5 28 28 3 3 4 4 4 4 10 10 4 4 9 9 5 5 11 11 5 5 8 8 7 7 14 14 7 7 12 12 6 6 29 29 6 6 30 30 7 7 31 31 8 8 32 32 16 16 21 21 15 15 21 21 15 15 15 16 16 16 8 8 33 33 11 11 37 37 1 1 2 2 20 20 24 24 20 20 23 23 22 22 42 42 22 22 43 43 23 23 44 44 24 24 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">4 4 4 20 20 5 5 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 21 21 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">5 6 28 2 22 4 7 12 36 3 7 3 7 3 7 9 10 9 10 9 10 8 11 8 11 15 29 15 29 16 30 16 30 12 14 12 14 18 31 18 31 17 32 17 32 19 33 19 33 13 34 13 34 13 35 13 35 19 37 19 37 3 36 3 36 9 34 9 34 10 35 10 35 39 40 41 39 40 41 18 38 18 38 14 38 14 38 23 24 23 24 25 42 25 42 26 43 26 43 27 44 27 44 27 45 27 45 26 46 26 46 25 46 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-71.8556 164.9252 46.537 -4.4725 176.5673 -179.5398 -1.0321 0.1363 -179.5996 -26.5369 154.9127 92.4426 -86.1077 -143.7586 37.691 -110.4693 68.5582 128.1549 -52.8176 5.3896 -175.583 1.1931 -178.5206 179.6505 -0.0633 179.4126 0.2063 0.3702 -178.8361 -179.0616 0.4375 -0.0195 179.4795 -0.4626 179.6731 179.2672 -0.5971 -179.7919 0.6338 0.4972 -179.0771 -0.3473 179.794 179.5131 -0.3456 0.3134 -179.7819 -179.5453 0.3594 -0.3007 -179.936 178.9061 -0.7292 -0.4096 179.6633 -179.9001 0.1728 -0.106 179.8633 179.4722 -0.5585 0.5511 -179.7288 -179.5908 0.1293 -0.1209 179.5153 179.5945 -0.7693 0.4752 -179.5974 -179.2419 0.6854 127.9183 7.3208 -112.8415 -52.3736 -172.9711 66.8666 0.0849 -179.9747 -179.8182 0.1222 -0.1934 179.8658 179.8372 -0.1037 176.5451 -3.7443 -2.3822 177.3285 179.895 0.0211 0.1788 -179.6951 -179.88 -0.1094 -0.1748 179.5957 -0.0488 179.9995 179.8214 -0.1303 0.0415 179.9473 -179.7242 0.1816 -0.0846 -179.9701 179.867 -0.0184 0.0883 179.9737 -179.8173</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="1.252233"
                                 y3="0.342814"
                                 z3="0.419318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.871452"
                                 y3="-1.282488"
                                 z3="1.865838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.073412"
                                 y3="-1.372404"
                                 z3="-1.216525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.156696"
                                 y3="0.094447"
                                 z3="0.723427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.706359"
                                 y3="-0.977257"
                                 z3="-0.212652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.803291"
                                 y3="1.439844"
                                 z3="0.51142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.022285"
                                 y3="-1.529525"
                                 z3="0.02325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.471667"
                                 y3="-2.545821"
                                 z3="-0.861866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.320606"
                                 y3="2.146993"
                                 z3="1.606327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.865174"
                                 y3="2.001875"
                                 z3="-0.771996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.879916"
                                 y3="-1.110723"
                                 z3="1.085782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.61523"
                                 y3="-2.96134"
                                 z3="-1.928997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.993676"
                                 y3="3.953428"
                                 z3="0.128688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.764235"
                                 y3="-3.128053"
                                 z3="-0.667075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.917338"
                                 y3="3.393723"
                                 z3="1.415145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.458791"
                                 y3="3.250052"
                                 z3="-0.962799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.383552"
                                 y3="-2.365587"
                                 z3="-2.070107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.116597"
                                 y3="-1.684197"
                                 z3="1.252099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.563659"
                                 y3="-2.70637"
                                 z3="0.365458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.185612"
                                 y3="-0.493901"
                                 z3="1.002506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.619874"
                                 y3="5.294522"
                                 z3="-0.072784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.527535"
                                 y3="-0.212468"
                                 z3="0.441026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.660298"
                                 y3="-0.550197"
                                 z3="1.198583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.665164"
                                 y3="0.359522"
                                 z3="-0.83196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.932875"
                                 y3="-0.303151"
                                 z3="0.680312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.942998"
                                 y3="0.601455"
                                 z3="-1.343759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.073201"
                                 y3="0.272487"
                                 z3="-0.588374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.21784"
                                 y3="-0.267491"
                                 z3="1.78174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.25279"
                                 y3="1.731937"
                                 z3="2.6115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.437931"
                                 y3="1.45908"
                                 z3="-1.618101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.544247"
                                 y3="-0.324175"
                                 z3="1.761848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.948559"
                                 y3="-3.741238"
                                 z3="-2.609434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.09466"
                                 y3="-3.907759"
                                 z3="-1.351642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.318763"
                                 y3="3.936245"
                                 z3="2.268572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.50289"
                                 y3="3.679206"
                                 z3="-1.961811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.319219"
                                 y3="-2.638286"
                                 z3="-2.864735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.773695"
                                 y3="-1.367906"
                                 z3="2.060981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.549384"
                                 y3="-3.143464"
                                 z3="0.524292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.86512"
                                 y3="6.091081"
                                 z3="0.014248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.40173"
                                 y3="5.507709"
                                 z3="0.668226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.082353"
                                 y3="5.39495"
                                 z3="-1.063928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.536993"
                                 y3="-1.007113"
                                 z3="2.183086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.768977"
                                 y3="0.60603"
                                 z3="-1.410151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.815916"
                                 y3="-0.560937"
                                 z3="1.262565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.056321"
                                 y3="1.045436"
                                 z3="-2.331276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.068503"
                                 y3="0.463018"
                                 z3="-0.989365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                        </bondArray>
                        <formula concise="C24H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.26229999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H19NO2/c1-17-11-13-19(14-12-17)23(27-24(26)20-8-3-2-4-9-20)22-21-10-6-5-7-18(21)15-16-25-22/h2-16,23H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,27,25,26,19,18,14,23,24,11,15,16,9,10,12,17,13,8,6,22,7,5,4,20,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,25.2,26.1/rA:46OO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s5;s7;s6;s6;s7;s8;;s8;s9s13;s10s13;s3s12;s11;s14s18;s1s2;s13;s20;s22;s22;s23;s24;s25s26;s4;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.262180 0.000000 2.647182 3.569593 0.000000 1.462617 2.704522 2.442952 0.000000 2.445006 3.325417 1.331144 1.525425 0.000000 2.331767 4.049665 3.415134 1.507689 2.525085 0.000000 3.792755 4.314782 2.440015 2.570594 1.446482 3.246754 0.000000 4.883961 5.281956 2.824910 3.852695 2.449119 4.533753 1.420645 0.000000 3.359100 4.692326 4.722069 2.519354 3.667005 1.402318 4.063898 5.425811 0.000000 2.941959 5.023378 3.530483 2.525176 3.035344 1.402450 3.800277 4.823944 2.425881 0.000000 4.430756 4.818038 3.753830 2.999944 2.535369 3.338810 1.428251 2.453468 3.648990 4.147142 0.000000 4.965316 5.419988 2.425664 4.301222 2.776414 5.097578 2.455006 1.430003 6.219356 5.151188 3.756741 0.000000 4.863838 6.735853 5.869151 4.315083 5.107382 2.807420 5.484041 6.591655 2.428919 2.427614 5.229443 7.224355 0.000000 6.196137 6.448467 4.255788 5.033124 3.766036 5.569715 2.462972 1.430968 6.242258 5.893363 2.814986 2.497692 7.342717 0.000000 4.510643 6.035313 5.796959 3.803098 4.818886 2.423935 5.117300 6.385158 1.395341 2.797834 4.617908 7.187585 1.405016 7.090855 0.000000 4.208555 6.295683 4.876384 3.807447 4.358786 2.424841 4.912655 5.884577 2.799329 1.395254 5.023210 6.288036 1.404345 6.788428 2.426010 0.000000 4.025974 4.663669 1.387022 3.729217 2.341325 4.617550 2.786860 2.419205 5.895559 4.581678 4.214991 1.375451 6.881653 3.738833 6.904284 5.823888 0.000000 5.798848 6.032808 4.873140 4.373086 3.778225 4.613701 2.433133 2.813723 4.756160 5.315622 1.373286 4.243501 6.127941 2.427366 5.536117 6.026319 5.043508 0.000000 6.566965 6.759381 5.077850 5.233932 4.266475 5.599354 2.821463 2.430747 5.967603 6.094273 2.428981 3.744699 7.142393 1.372232 6.731715 6.847148 4.849887 1.425073 0.000000 1.382533 1.210747 3.187045 2.431141 3.173915 3.593616 4.442731 5.420010 4.430856 4.322621 5.103624 5.397070 6.165123 6.717659 5.667282 5.582229 4.420946 6.418484 7.131165 0.000000 6.305140 8.196787 7.280785 5.808785 6.558682 4.301141 6.850836 7.881345 3.796637 3.795971 6.514373 8.521390 1.493736 8.520711 2.514066 2.513981 8.226038 7.259340 8.245279 7.599657 0.000000 2.342180 2.432621 4.002985 3.707763 4.351788 4.635854 5.719238 6.567533 5.516290 5.066619 6.502154 6.294548 6.923584 7.930853 6.603042 6.230828 5.122335 7.826658 8.467153 1.481628 8.269315 0.000000 3.608272 2.959585 5.248647 4.883111 5.565516 5.855191 6.855465 7.687190 6.573606 6.397429 7.561861 7.414689 8.105719 9.005486 7.672464 7.520420 6.278567 8.850012 9.509183 2.483080 9.422209 1.403961 0.000000 2.718127 3.632040 4.006013 4.134744 4.613105 4.789453 6.053673 6.789890 5.830797 4.819220 6.976921 6.333575 6.772110 8.208918 6.739450 5.884488 5.035010 8.311191 8.862676 2.506526 8.026972 1.402358 2.437414 0.000000 4.732209 4.342779 6.250968 6.102689 6.732847 6.960064 8.075908 8.834263 7.711919 7.323648 8.858999 8.417146 9.014043 10.189674 8.708197 8.364317 7.191363 10.160025 10.772735 3.765923 10.249420 2.418913 1.396098 2.805105 0.000000 4.098424 4.825469 5.255966 5.526047 5.973857 6.096263 7.411137 8.069376 7.093971 6.001912 8.368525 7.486412 7.843550 9.496475 7.903956 6.938523 6.140281 9.697368 10.209782 3.782584 8.990956 2.418980 2.805303 1.397616 2.427969 0.000000 4.925660 5.108405 6.252816 6.368998 6.904018 7.061049 8.316142 9.001801 7.937183 7.153010 9.212729 8.447892 8.895955 10.408891 8.809365 8.107835 7.130542 10.537928 11.087208 4.269848 10.052672 2.788416 2.422049 2.421890 1.400220 1.398637 0.000000 2.095180 2.324313 3.208622 1.120163 2.172560 2.207138 2.817985 4.154416 2.660187 3.477158 2.877854 4.793651 4.868504 5.172662 4.053045 4.630935 4.389327 4.181851 5.180746 2.536740 6.336009 3.978489 4.920998 4.722530 6.248657 6.095741 6.744347 0.000000 3.607002 4.404958 5.103873 2.729032 3.951475 2.167419 4.234182 5.643505 1.089607 3.416308 3.613318 6.540208 3.412959 6.377767 2.152771 3.888795 6.281936 4.660401 5.975377 4.400662 4.665438 5.598498 6.493772 6.158507 7.713939 7.437059 8.126459 2.399445 0.000000 2.872939 4.998727 2.905174 2.724715 2.825434 2.160722 3.759783 4.554910 3.413103 1.092271 4.458493 4.585063 3.419559 5.745480 3.889996 2.163136 3.851668 5.625906 6.189274 4.191025 4.675414 4.770639 6.161399 4.320004 6.998238 5.455748 6.697998 3.819477 4.316013 0.000000 4.081730 4.519688 4.101418 2.637037 2.775428 2.776015 2.178999 3.438729 2.761912 3.827553 1.090136 4.630340 4.611749 3.905095 3.786289 4.623528 4.849726 2.140511 3.420933 4.793430 5.911121 6.214788 7.230064 6.764027 8.545862 8.158457 8.952092 2.327182 2.572424 4.363556 0.000000 6.008152 6.376989 3.411735 5.388062 3.863576 6.155890 3.439206 2.180976 7.268991 6.126438 4.630514 1.087356 8.167450 2.728632 8.191818 7.199265 2.152333 4.882954 4.093859 6.378297 9.409050 7.193409 8.268055 7.175621 9.206513 8.243450 9.194743 5.860436 7.595913 5.505274 5.580257 0.000000 7.056411 7.269025 4.880482 5.985911 4.622307 6.549883 3.441085 2.174595 7.287316 6.759389 3.903851 2.715994 8.270657 1.088923 8.106015 7.637622 4.082500 3.424058 2.147493 7.525839 9.407042 8.658331 9.717312 8.870999 10.847741 10.100116 11.020092 6.172468 7.455796 6.499664 4.993964 2.493094 0.000000 5.393005 6.704869 6.786027 4.671340 5.735749 3.408263 5.916419 7.200014 2.153209 3.885841 5.213998 8.105012 2.164505 7.785353 1.088030 3.413528 7.891911 5.987887 7.265379 6.443486 2.723515 7.398037 8.365425 7.629786 9.411938 8.769432 9.592201 4.724646 2.472422 4.977962 4.296369 9.103611 8.819760 0.000000 4.938825 7.117267 5.344057 4.676883 5.037526 3.408966 5.598314 6.395261 3.887482 2.153086 5.841870 6.641577 2.164776 7.288950 3.414249 1.088183 6.148509 6.776930 7.453863 6.309282 2.724944 6.798818 8.115468 6.245450 8.839151 7.169659 8.419574 5.589449 4.976905 2.486209 5.565709 7.461972 8.040623 4.316000 0.000000 4.532381 5.160033 2.092719 4.535331 3.293079 5.411986 3.879749 3.436434 6.751171 5.226226 5.307966 2.173031 7.600050 4.663065 7.726881 6.438261 1.095302 6.126587 5.855022 4.799725 8.908575 5.206337 6.302034 4.930961 7.037993 5.847104 6.838328 5.243933 7.180474 4.349228 5.912683 2.534659 4.835632 8.748385 6.636720 0.000000 6.475603 6.648560 5.851197 5.024361 4.676028 5.103793 3.427641 3.902544 4.948237 5.887081 2.145590 5.332434 6.307048 3.399914 5.590080 6.438740 6.110205 1.089086 2.170345 7.093392 7.319825 8.536376 9.508554 9.086664 10.847608 10.482593 11.285616 4.695179 4.723227 6.350303 2.479777 5.952048 4.307892 5.848402 7.235631 7.198216 0.000000 7.643765 7.767354 6.146782 6.293235 5.356345 6.597899 3.911045 3.427966 6.858739 7.077902 3.401965 4.639975 7.947669 2.146241 7.531281 7.734432 5.832823 2.170724 1.089923 8.190179 8.951991 9.538770 10.555440 9.950790 11.829370 11.296199 12.165165 6.186902 6.825444 7.204180 4.302416 4.810771 2.493892 7.975068 8.312860 6.795676 2.472997 0.000000 6.551683 8.471120 7.808733 6.275450 7.166283 4.796735 7.622232 8.702388 4.288011 4.282485 7.351461 9.262018 2.144571 9.437334 3.039898 3.031694 8.834864 8.188796 9.208724 7.794041 1.100788 8.306479 9.385643 8.009424 10.106363 8.850460 9.860838 6.802132 5.111047 5.114378 6.683624 10.176697 10.335052 3.151363 3.138974 9.447843 8.263499 9.955439 0.000000 6.956829 8.680294 7.935040 6.311632 7.077835 4.829493 7.200106 8.250184 4.062699 4.560617 6.652089 9.036700 2.165527 8.745903 2.688911 3.395920 8.865476 7.250893 8.301376 8.206671 1.098109 8.988145 10.098307 8.871042 10.995503 9.887057 10.897748 6.688049 4.759276 5.513873 5.995178 9.919566 9.654587 2.490667 3.723723 9.627279 7.148156 8.914927 1.768949 0.000000 6.820024 8.815435 7.468549 6.312641 6.853834 4.828945 7.089009 7.966782 4.558864 4.063750 6.854635 8.528093 2.164610 8.559441 3.392340 2.691982 8.277793 7.519838 8.358756 8.167017 1.098335 8.797650 10.020597 8.422490 10.806714 9.352121 10.501902 6.954603 5.502157 4.774008 6.401793 9.335096 9.362048 3.717048 2.498935 8.907664 7.639497 9.028466 1.768818 1.764957 0.000000 3.965202 2.698441 5.622664 5.037336 5.764824 6.107430 6.925455 7.794913 6.677762 6.853461 7.498357 7.653632 8.454416 9.029518 7.849553 7.998092 6.644311 8.729822 9.434676 2.680699 9.798995 2.164541 1.092347 3.423197 2.168497 3.897559 3.417353 4.828722 6.419308 6.729116 7.126556 8.515050 9.767983 8.452543 8.696088 6.777230 9.318476 10.442729 9.801799 10.380801 10.468235 0.000000 2.390973 3.886406 3.349293 3.656971 4.002345 4.141108 5.437961 6.139962 5.310216 3.944956 6.409908 5.675967 6.021292 7.561640 6.141260 5.006496 4.382293 7.729414 8.239680 2.714973 7.267064 2.161529 3.423368 1.094633 3.899602 2.175039 3.421179 4.457834 5.797927 3.324936 6.257572 6.526267 8.215061 7.106929 5.291275 4.317721 8.534464 9.327160 7.320489 8.150076 7.569127 4.317344 0.000000 5.699333 5.033120 7.229504 7.024067 7.676862 7.913258 8.977074 9.732018 8.582194 8.349047 9.713016 9.329106 9.963638 11.056816 9.588135 9.377988 8.136080 10.990071 11.614750 4.638086 11.184976 3.407317 2.156594 3.893779 1.088684 3.413488 2.161526 7.058993 8.495935 8.062072 9.376459 10.095678 11.707944 10.231278 9.878155 7.972268 11.645074 12.653661 11.007635 11.898823 11.783925 2.497984 4.988280 0.000000 4.746634 5.760068 5.649602 6.116464 6.464390 6.524686 7.891824 8.469173 7.575179 6.197599 8.905569 7.792668 8.013133 9.898979 8.257242 7.012827 6.426158 10.219290 10.672040 4.660969 9.059773 3.406636 3.893942 2.157254 3.414190 1.088646 2.160834 6.815970 8.044079 5.555765 8.740603 8.488696 10.451520 9.160090 7.077888 6.024493 11.033828 11.755090 8.880674 10.022351 9.314637 4.986193 2.504694 4.311879 0.000000 5.985636 6.181287 7.235446 7.434581 7.945197 8.072898 9.361519 10.004210 8.941507 8.084464 10.283673 9.381703 9.775280 11.416999 9.752745 8.971232 8.043764 11.607806 12.132096 5.359652 10.864999 3.878241 3.407811 3.408549 2.159742 2.159290 1.089827 7.829653 9.155343 7.598289 10.029646 10.080069 11.993796 10.526073 9.206427 7.660805 12.365053 13.210183 10.606222 11.739774 11.285805 4.316743 4.322434 2.486659 2.487732 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2350583 0.1371779 0.1013230</array>
                  </module>
               </module>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="308">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6766 1.0004 -1.2868</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1338</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.2911 -145.7058 -145.9583</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.1278 -6.2403 5.8922</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.6939 -4.7207 -4.9732 5.1278 -6.2403 5.8922</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">69.6966 8.6563 -28.8518 -72.7858 -35.4570 8.8809 -5.9132 1.1450 -42.3429 -21.1994</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7693.2424 -4544.2266 -1293.6100 110.3922 -62.0555 -152.4939 -99.1296 -9.4883 -157.2275 -2166.5165 -1586.4565 -948.2561 -122.8502 47.5506 -27.5916</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.23574"
                                 y3="0.479643"
                                 z3="0.324226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.66123"
                                 y3="-1.504549"
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                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
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                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
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                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
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                           <bond atomRefs2="a8 a12" order="S"/>
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                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                        </bondArray>
                        <formula concise="C24H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.26229999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H19NO2/c1-17-11-13-19(14-12-17)23(27-24(26)20-8-3-2-4-9-20)22-21-10-6-5-7-18(21)15-16-25-22/h2-16,23H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,27,25,26,19,18,14,23,24,11,15,16,9,10,12,17,13,8,6,22,7,5,4,20,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,25.2,26.1/rA:46OO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s5;s7;s6;s6;s7;s8;;s8;s9s13;s10s13;s3s12;s11;s14s18;s1s2;s13;s20;s22;s22;s23;s24;s25s26;s4;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.172775 5.899792 6.664631 4.378893 7.165226 8.161834 3.859787 3.856208 7.070226 8.590478 1.519063 8.948272 2.558917 2.555899 8.113370 7.954729 8.858354 7.834082 0.000000 2.394234 2.444334 4.173275 3.767202 4.372166 4.785305 5.610090 6.482925 5.678002 5.277419 6.317540 6.299404 7.184542 7.775546 6.814481 6.476394 5.240361 7.610509 8.263710 1.490929 8.577954 0.000000 3.698462 2.896320 5.193784 4.937471 5.404598 6.088041 6.490722 7.251553 6.911160 6.663104 7.157389 7.044370 8.557382 8.458012 8.102177 7.883520 6.078194 8.351254 8.943585 2.495714 9.958139 1.419061 0.000000 2.764261 3.712581 4.563369 4.252583 4.943193 4.894478 6.323642 7.192532 5.817416 5.064207 7.102877 6.879187 6.877690 8.563031 6.737071 6.090500 5.660112 8.457492 9.114676 2.544055 8.149608 1.419052 2.458154 0.000000 4.843345 4.304960 6.314007 6.193278 6.672619 7.223212 7.821776 8.528098 8.047278 7.657579 8.540425 8.192183 9.507637 9.764456 9.146734 8.797627 7.136523 9.747318 10.310792 3.797077 10.837114 2.449829 1.409738 2.833969 0.000000 4.174721 4.889738 5.807387 5.663408 6.305425 6.252554 7.684087 8.478191 7.132206 6.318835 8.495099 8.050883 8.032911 9.855597 7.965691 7.238615 6.784567 9.838603 10.459536 3.828025 9.207041 2.447700 2.829183 1.410858 2.452608 0.000000 5.034210 5.128797 6.577398 6.497865 7.058390 7.294425 8.346709 9.077978 8.144356 7.511490 9.134566 8.645221 9.277126 10.401091 9.087729 8.517129 7.449662 10.420000 11.002848 4.317214 10.500809 2.826863 2.446813 2.450027 1.415822 1.415482 0.000000 2.100591 2.477715 3.289346 1.105197 2.163943 2.174424 2.733853 4.137597 2.639090 3.465600 2.710955 4.826857 4.883292 5.123964 4.049859 4.624361 4.455089 4.046479 5.090266 2.593072 6.377383 4.019774 4.998132 4.745198 6.328388 6.130908 6.809574 0.000000 3.658300 4.695416 5.096787 2.753311 3.974001 2.177702 4.298981 5.719280 1.097642 3.436002 3.741227 6.571140 3.451662 6.476903 2.177021 3.909785 6.271598 4.818695 6.108702 4.549630 4.734705 5.718107 6.810928 6.064934 8.001600 7.378525 8.250595 2.380256 0.000000 2.985569 5.018179 2.707796 2.744639 2.869460 2.172062 3.965702 4.731915 3.428340 1.095465 4.789457 4.598507 3.459912 6.000950 3.914201 2.181565 3.686088 6.017081 6.544052 4.258271 4.736361 4.981990 6.348696 4.709255 7.284623 5.913889 7.100536 3.812921 4.336517 0.000000 4.080322 4.136794 4.143650 2.681728 2.802945 3.106301 2.196731 3.475485 3.123486 4.260973 1.093756 4.664977 5.187833 3.934062 4.273779 5.160238 4.882697 2.153251 3.440952 4.574204 6.535839 6.051376 6.933129 6.804071 8.309305 8.202357 8.870106 2.115743 2.750816 4.729585 0.000000 6.067611 5.978940 3.427148 5.424799 3.889967 6.182864 3.473758 2.197772 7.304575 6.143627 4.670268 1.095350 8.220127 2.760094 8.235038 7.226538 2.166555 4.933112 4.148437 6.235846 9.468356 7.190400 7.844809 7.756936 8.930792 8.853881 9.392470 5.908093 7.636955 5.508461 5.630401 0.000000 7.099140 6.710389 4.921258 6.039424 4.659365 6.711699 3.478043 2.184886 7.451892 7.005533 3.936849 2.738347 8.605465 1.096326 8.355618 7.961706 4.121645 3.448768 2.169462 7.279873 9.795349 8.522788 9.144708 9.294376 10.403135 10.534889 11.043018 6.151769 7.552412 6.731145 5.030381 2.533941 0.000000 5.492053 7.032372 6.722992 4.722713 5.794917 3.444114 6.111281 7.378973 2.175808 3.915301 5.588890 8.152226 2.176247 8.054988 1.096561 3.430652 7.827807 6.454768 7.657463 6.645503 2.764992 7.607395 8.836969 7.568777 9.877623 8.764188 9.846232 4.727421 2.499718 5.010712 4.749981 9.153886 9.064411 0.000000 5.067153 7.254959 5.160900 4.721716 5.110616 3.441921 5.895432 6.659224 3.909499 2.170905 6.352751 6.680049 2.178735 7.695835 3.428994 1.097238 5.971664 7.409089 8.027567 6.449060 2.754206 7.066389 8.482324 6.524050 9.300341 7.561342 8.895372 5.592497 5.006976 2.509387 6.124158 7.486650 8.411546 4.338969 0.000000 4.631014 5.058872 2.097943 4.554604 3.308660 5.299361 3.892574 3.444641 6.660442 4.996720 5.326495 2.174761 7.384955 4.676294 7.576709 6.165257 1.095068 6.159182 5.889783 4.851933 8.667558 5.437299 6.211557 5.699459 7.104114 6.661661 7.306703 5.348676 7.160508 4.078343 5.950244 2.521432 4.858861 8.619678 6.306785 0.000000 6.461885 6.096387 5.892835 5.066239 4.702864 5.425077 3.453425 3.936840 5.308509 6.374379 2.163352 5.369098 7.020822 3.435091 6.161109 7.098974 6.148485 1.095351 2.188525 6.787975 8.150643 8.277624 8.991030 9.146198 10.397455 10.531996 11.099102 4.527669 4.898321 6.777910 2.477073 6.011892 4.346694 6.417175 7.961404 7.234048 0.000000 7.665530 7.157153 6.196380 6.355777 5.398203 6.871199 3.951859 3.451526 7.149056 7.497615 3.440257 4.670538 8.540314 2.165504 7.985751 8.300145 5.876469 2.189606 1.095524 7.889634 9.649837 9.311638 9.939920 10.193725 11.310358 11.533936 12.045222 6.102252 6.981538 7.587018 4.333887 4.861176 2.505498 8.425299 8.952903 6.828483 2.511100 0.000000 6.731725 8.895288 7.533446 6.385888 7.184052 4.892699 7.846033 8.822893 4.539854 4.183960 7.889208 9.108911 2.180209 9.709891 3.334485 2.832837 8.492850 8.855739 9.726677 8.101093 1.105766 8.671274 10.061898 8.068769 10.820481 9.001487 10.343719 6.956777 5.453882 4.931285 7.365927 9.975754 10.530930 3.601771 2.724444 8.932668 9.116435 10.561057 0.000000 6.996551 8.909646 7.924622 6.392771 7.280879 4.897660 7.701071 8.778978 4.079591 4.644662 7.418550 9.335940 2.181141 9.487717 2.669836 3.472989 8.917675 8.239517 9.249154 8.309098 1.103554 9.080383 10.419119 8.713396 11.312739 9.768269 11.019532 6.706851 4.761165 5.613482 6.770801 10.244271 10.382392 2.416595 3.820825 9.539895 8.294755 9.990829 1.786089 0.000000 7.083747 9.069348 7.400646 6.378819 6.925695 4.882528 7.280868 8.131364 4.472292 4.240459 7.198162 8.551809 2.178629 8.813460 3.247290 2.925685 8.189153 7.951246 8.734515 8.461912 1.106782 9.277811 10.669779 8.883676 11.588985 9.973044 11.275619 6.894876 5.362473 5.021891 6.792251 9.347701 9.587928 3.464576 2.902545 8.734796 8.156188 9.459676 1.778894 1.784174 0.000000 4.039132 2.555347 5.326919 5.040912 5.395617 6.342848 6.286178 7.002092 7.105386 7.075028 6.857575 6.905480 8.969008 8.092755 8.388390 8.354723 6.117173 7.945091 8.510865 2.668367 10.417554 2.167911 1.095099 3.440292 2.190004 3.924000 3.449000 4.911337 6.871268 6.806027 6.674564 7.677723 8.768247 9.079461 9.029275 6.352747 8.545381 9.452315 10.624414 10.836081 11.097019 0.000000 2.394766 4.011465 4.196261 3.795582 4.559559 4.151141 5.988011 6.902331 5.105901 4.136157 6.766826 6.612689 5.905844 8.293359 5.898826 5.074842 5.370840 8.150213 8.833791 2.755918 7.138034 2.172034 3.442235 1.093296 3.927115 2.186744 3.447982 4.457927 5.514400 3.802161 6.446562 7.525115 9.048968 6.776005 5.462977 5.446753 8.840417 9.925945 7.022745 7.749704 7.858032 4.330507 0.000000 5.821247 4.968795 7.179081 7.107260 7.523805 8.209920 8.584635 9.228573 9.001954 8.700898 9.271623 8.892468 10.553298 10.401132 10.138212 9.863644 7.908412 10.412650 10.937481 4.669542 11.894820 3.442807 2.174780 3.929392 1.095426 3.445278 2.181307 7.151979 8.881809 8.325573 9.064835 9.573105 10.999696 10.838273 10.382084 7.856504 11.040917 11.897256 11.894923 12.345999 12.650408 2.527671 5.022533 0.000000 4.817087 5.851140 6.376405 6.275875 6.940508 6.649991 8.362277 9.147588 7.511482 6.522072 9.198709 8.661296 8.094296 10.553454 8.183132 7.278062 7.339132 10.565041 11.186265 4.715110 9.141337 3.440790 3.924667 2.174675 3.444726 1.095490 2.180004 6.841410 7.868573 6.102617 8.891742 9.446163 11.220758 8.982393 7.469943 7.136428 11.266109 12.273153 8.807092 9.731746 9.912809 5.019478 2.521795 4.349659 0.000000 6.102811 6.203859 7.588156 7.575457 8.125476 8.321989 9.422026 10.117547 9.156605 8.473105 10.228206 9.624452 10.183928 11.444878 10.044702 9.417872 8.406230 11.511581 12.075753 5.413170 11.348130 3.922874 3.439294 3.441918 2.180878 2.180630 1.096011 7.898267 9.278189 8.039629 9.964179 10.328341 12.056786 10.788513 9.733275 8.180552 12.193732 13.115754 11.118042 11.867251 12.138721 4.357561 4.354879 2.512015 2.510179 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2133522 0.1390072 0.0978513</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= 292 293 294 294 294 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 20100 NPrTT= 103909 LenC2= 16791 LenP2D= 51642.</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= 308 RedAO= T EigKep= 5.58D-04 NBF= 308</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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= 291 292 292 292 292 MxSgAt= 46 MxSgA2= 46.</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">-1129.26629868188</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.32061611891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054317437036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.51069195946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190075840545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.87111781735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.639574142105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.61358582747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.742468010113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.66123171244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047645884968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.66533827720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004106564767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.66562663633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288359121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.66567624120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049604870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.66568424833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008007130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.66572273817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038489849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.66573733266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014594490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.66573496982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002362843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.66573756852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002598698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.66573766746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.66573766803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.66573766818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.66573766821</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">-1129.66573767</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.125123081775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.151149297201e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.635740508778e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      306930 IEndB=      306930 NGot=   939524096 MDV=   939328979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939328979 LenY=   939233674</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.05304442e+00 3.93584104e-01 -5.06275598e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 8 7 6 6 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">0.001162624 0.010944520 -0.011408721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007547458 -0.047640994 0.049565158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007741920 -0.004196905 -0.008663416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001698059 -0.000809481 0.004905622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005744822 -0.002896868 0.007127220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002995140 -0.005734459 0.008469228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007127845 0.009162824 0.005430081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006393905 -0.010669946 -0.008678529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000557810 -0.002609665 0.003854032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003837179 -0.005880042 -0.007310810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015530425 0.009068449 0.001429754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008272842 -0.004043386 0.001213928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005039659 0.004903699 0.000274480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010081904 -0.004453932 -0.011856675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001157958 0.002846457 0.002625202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001573217 -0.000529870 -0.002997891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013214525 0.007631710 -0.001757202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014282051 -0.005148859 0.003978829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012400563 0.002689154 0.011409912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010718281 0.035333574 -0.037518309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005040728 0.011207865 -0.001756594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005560763 -0.004612180 0.006625880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000204373 -0.005109425 0.007784102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008684782 0.004971324 -0.008578531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007671089 -0.002602150 0.005926305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001132985 0.003607498 -0.008325498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011127161 0.001938785 -0.003706817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002654740 0.004092075 -0.006912789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000803509 -0.003275073 0.004360917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000420277 -0.001842465 -0.001423493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000693546 0.001432427 0.001659926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000706890 -0.003854381 -0.003856954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001712668 -0.003551644 -0.003003612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002630073 0.003588867 0.003714267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000974784 0.002870406 -0.004709118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001322138 -0.000992787 -0.000303312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001828259 0.001867835 0.003482918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003421344 -0.002119854 -0.000225305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002371188 0.004303852 0.000102215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002139535 0.000355935 0.003798915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000641115 -0.000103622 -0.004215244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001394877 -0.000896239 0.001557860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000462417 -0.000763881 0.001285082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003868641 -0.000876931 0.002437665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000651310 0.001690711 -0.004252453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003958615 0.000707074 -0.001558224</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049565158</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009118066</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">-1129.67819062151</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67827634215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085720646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67827415063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002191523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67824976632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024384310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67826097891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011212595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67825812723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002851680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67826112559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002998351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67826126268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67826126284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67826126302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67826126298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-1129.67826126</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.123958879141e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.092104775734e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.606964203700e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      306930 IEndB=      306930 NGot=   939524096 MDV=   939328979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939328979 LenY=   939233674</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="308">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308</array>
                     <array dataType="xsd:string" dictRef="x:label" size="308">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="308">-18.795504 -18.749207 -13.997347 -10.018566 -9.967758 -9.952686 -9.933778 -9.931742 -9.928942 -9.920691 -9.920144 -9.918687 -9.918316 -9.918091 -9.917803 -9.915498 -9.915459 -9.913533 -9.909887 -9.909561 -9.909384 -9.909085 -9.908373 -9.904514 -9.902700 -9.902019 -9.893651 -0.998165 -0.920510 -0.867370 -0.788385 -0.783828 -0.779892 -0.736742 -0.715740 -0.701473 -0.694196 -0.678161 -0.676084 -0.673360 -0.652760 -0.608105 -0.588356 -0.577543 -0.568329 -0.550904 -0.550198 -0.541858 -0.519416 -0.502175 -0.482948 -0.477785 -0.463475 -0.451172 -0.444364 -0.432874 -0.425708 -0.413219 -0.407081 -0.401981 -0.399107 -0.394947 -0.389910 -0.383123 -0.381888 -0.377030 -0.375577 -0.373556 -0.371597 -0.368587 -0.355467 -0.352488 -0.337898 -0.327616 -0.321962 -0.317715 -0.317237 -0.313933 -0.307757 -0.306148 -0.303608 -0.295524 -0.290502 -0.267437 -0.248274 -0.242999 -0.230031 -0.228947 -0.226574 -0.224915 -0.213097 -0.208632 -0.201762 -0.087922 -0.077946 -0.058384 -0.042778 -0.039020 -0.037814 -0.017644 0.010517 0.031516 0.063794 0.075340 0.091871 0.097612 0.102609 0.107279 0.110784 0.112937 0.116428 0.121545 0.122379 0.125599 0.130775 0.134172 0.137957 0.146057 0.150531 0.154013 0.156870 0.161130 0.164153 0.166650 0.170598 0.178458 0.178609 0.183737 0.196061 0.198776 0.206186 0.206485 0.212324 0.216831 0.225070 0.229415 0.232327 0.241043 0.247498 0.249793 0.255621 0.257085 0.262854 0.268636 0.272057 0.272730 0.276437 0.284044 0.291203 0.296660 0.301853 0.307688 0.314105 0.319765 0.320592 0.328681 0.332863 0.334142 0.338549 0.339184 0.346642 0.351520 0.353333 0.356434 0.362546 0.363561 0.366393 0.367079 0.372441 0.373581 0.379059 0.384682 0.387308 0.390432 0.392520 0.394222 0.395308 0.398787 0.405850 0.410973 0.412878 0.415968 0.417461 0.422272 0.426504 0.431925 0.433452 0.438567 0.444503 0.447546 0.453921 0.464868 0.476680 0.484440 0.488608 0.494892 0.496526 0.510355 0.514869 0.523205 0.531713 0.535912 0.551657 0.558508 0.573655 0.579460 0.591788 0.595490 0.609073 0.612808 0.617454 0.627013 0.628624 0.632239 0.644178 0.664014 0.665619 0.678362 0.681661 0.696905 0.710140 0.725817 0.728053 0.738333 0.746091 0.764376 0.770234 0.784520 0.788163 0.822775 0.827721 0.847850 0.869799 0.885926 0.893027 0.909559 0.912648 0.914165 0.927121 0.936115 0.942839 0.955050 0.959835 0.960692 0.980112 0.989272 0.991423 1.013206 1.020443 1.035434 1.047380 1.052376 1.060363 1.065136 1.067713 1.083615 1.105885 1.117114 1.121407 1.136035 1.169289 1.177884 1.186098 1.204264 1.224746 1.245431 1.254225 1.260375 1.277203 1.296538 1.310687 1.341438 1.373079 1.392310 1.428168 1.469565 1.487892 1.505429 1.551000 1.725757 1.857853 22.270166 22.318361 22.382265 22.476034 22.487322 22.543742 22.548088 22.553123 22.561231 22.578692 22.589851 22.612865 22.652693 22.653410 22.664711 22.669726 22.679366 22.681160 22.708803 22.717957 22.738966 22.772539 22.782746 22.798568 31.570352 41.557710 41.585477</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="308">29.114721 29.116923 22.045188 15.955930 15.957005 15.953483 15.955226 15.953617 15.952491 15.953554 15.955562 15.953809 15.955378 15.954442 15.956580 15.954032 15.953348 15.956246 15.955457 15.955442 15.954953 15.954841 15.954451 15.954853 15.954567 15.954118 15.956047 2.461866 2.773415 1.846744 1.558824 1.505228 1.506067 1.585098 1.650854 1.637824 1.630538 1.618912 1.632252 1.627903 1.605609 1.611412 1.680411 1.554369 1.563085 1.418297 1.465363 1.511844 1.514355 1.576686 1.176082 1.226352 1.466482 1.212600 1.319767 1.468709 1.375305 1.346446 1.427320 1.508657 1.435670 1.365512 1.302765 1.478695 1.517736 1.508503 1.282809 0.942942 1.192283 1.383239 1.250172 1.323859 1.228522 1.458080 1.188808 1.213057 1.419662 1.161320 1.652088 1.406782 1.403216 1.485366 1.854642 1.206351 2.288466 1.255844 1.324464 1.189090 1.396952 1.599328 1.832888 1.317308 1.856080 1.504225 1.771971 1.528857 1.552091 1.392531 1.368931 1.510233 1.913151 1.731609 2.151669 1.284188 1.212284 1.290122 1.220844 1.367124 1.446644 1.657404 1.276918 1.246362 1.731457 1.251020 1.124927 1.091302 1.224745 1.390946 1.207946 1.326321 1.419296 1.382801 1.279705 1.409869 1.657400 1.136963 1.635419 1.543424 1.187253 1.488242 1.215704 1.444184 1.162869 1.313546 1.113352 1.307139 1.196233 1.483970 1.467056 1.448389 1.848753 1.302382 1.407865 1.167548 1.426758 1.503482 1.372702 1.548137 1.582274 1.698883 1.631979 1.508825 1.517472 1.538022 1.517677 1.696697 1.333421 1.609643 1.627198 1.662704 1.807677 1.604060 1.656818 1.565282 1.662416 1.577915 1.740709 1.724702 1.806972 1.759265 1.847183 1.829869 1.926152 1.619882 1.971589 1.728738 2.160602 1.866406 1.908778 2.156370 2.036220 1.936677 2.003476 2.070847 1.865601 2.037027 1.992152 1.836512 1.600782 1.892065 1.846037 2.196630 2.089039 1.837717 1.761532 1.754606 2.126441 2.271551 2.136923 2.090910 2.572315 2.190653 1.884346 2.113699 2.123908 2.060062 2.236375 2.231177 2.508793 2.308930 2.615466 3.114668 3.159136 3.095216 2.624192 2.140784 2.006488 2.285627 2.686041 2.591427 2.547520 2.454175 2.481239 2.049544 2.161612 2.125025 2.217644 2.375612 2.382172 2.462120 2.404867 2.366559 2.635962 2.878826 3.079252 2.825869 2.849727 2.862076 2.842247 2.927534 2.854829 2.925250 2.877985 2.967470 2.941501 2.936193 2.979608 2.935446 2.847799 2.838678 3.018935 2.976472 2.842287 2.877265 2.624472 2.863016 2.783731 2.741629 2.681043 2.692327 2.724589 2.552581 2.769804 2.628124 2.781267 2.909808 3.007652 2.829287 2.726791 2.884816 2.810164 2.921443 2.974274 2.862756 2.929152 2.935342 2.940771 3.028695 4.130506 5.153140 5.371847 57.410419 57.409487 57.407816 57.403837 57.408188 57.409991 57.414054 57.405996 57.398843 57.407663 57.401437 57.406976 57.397343 57.390979 57.397416 57.402304 57.391206 57.393453 57.394408 57.397890 57.398580 57.381050 57.380224 57.386626 80.068551 105.845876 105.839156</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.123958879141D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17671.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T15:02:06.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O N C C 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="46">-0.281496 -0.220653 -0.000218 -0.290833 0.000420 0.558077 0.201573 0.403954 -0.475997 -0.363216 -0.353679 -0.344408 0.460663 -0.417224 -0.411628 -0.399020 -0.391957 -0.275083 -0.228851 0.189148 -0.824054 0.237253 -0.371280 -0.325732 -0.228814 -0.229388 -0.227053 0.261139 0.239987 0.261621 0.251138 0.237509 0.240584 0.237152 0.236416 0.243280 0.235443 0.235326 0.238252 0.226233 0.227089 0.263713 0.275045 0.234194 0.233000 0.232375</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-9.95269 -9.93378 -9.93174 -9.92894 -9.92069 -9.92014 -9.91869 -9.91832 -9.91809 -9.91780 -9.91550 -9.91546 -9.91353 -9.90989 -9.90956 -9.90938 -9.90908 -9.90837 -9.90451 -9.90270 -9.90202 -9.89365 -0.99817 -0.92051 -0.86737 -0.78839 -0.78383 -0.77989 -0.73674 -0.71574 -0.70147 -0.69420 -0.67816 -0.67608 -0.67336 -0.65276 -0.60811 -0.58836 -0.57754 -0.56833 -0.55090 -0.55020 -0.54186 -0.51942 -0.50218 -0.48295 -0.47779 -0.46347 -0.45117 -0.44436 -0.43287 -0.42571 -0.41322 -0.40708 -0.40198 -0.39911 -0.39495 -0.38991 -0.38312 -0.38189 -0.37703 -0.37558 -0.37356 -0.37160 -0.36859 -0.35547 -0.35249 -0.33790 -0.32762 -0.32196 -0.31771 -0.31724 -0.31393 -0.30776 -0.30615 -0.30361 -0.29552 -0.29050 -0.26744 -0.24827 -0.24300 -0.23003 -0.22895 -0.22657 -0.22491 -0.21310 -0.20863 -0.20176</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.08792 -0.07795 -0.05838 -0.04278 -0.03902 -0.03781 -0.01764 0.01052 0.03152 0.06379 0.07534 0.09187 0.09761 0.10261 0.10728 0.11078 0.11294 0.11643 0.12155 0.12238 0.12560 0.13077 0.13417 0.13796 0.14606 0.15053 0.15401 0.15687 0.16113 0.16415 0.16665 0.17060 0.17846 0.17861 0.18374 0.19606 0.19878 0.20619 0.20649 0.21232 0.21683 0.22507 0.22941 0.23233 0.24104 0.24750 0.24979 0.25562 0.25708 0.26285 0.26864 0.27206 0.27273 0.27644 0.28404 0.29120 0.29666 0.30185 0.30769 0.31411 0.31977 0.32059 0.32868 0.33286 0.33414 0.33855 0.33918 0.34664 0.35152 0.35333 0.35643 0.36255 0.36356 0.36639 0.36708 0.37244 0.37358 0.37906 0.38468 0.38731 0.39043 0.39252 0.39422 0.39531 0.39879 0.40585 0.41097 0.41288 0.41597 0.41746 0.42227 0.42650 0.43193 0.43345 0.43857 0.44450 0.44755 0.45392 0.46487 0.47668 0.48444 0.48861 0.49489 0.49653 0.51035 0.51487 0.52320 0.53171 0.53591 0.55166 0.55851 0.57366 0.57946 0.59179 0.59549 0.60907 0.61281 0.61745 0.62701 0.62862 0.63224 0.64418 0.66401 0.66562 0.67836 0.68166 0.69690 0.71014 0.72582 0.72805 0.73833 0.74609 0.76438 0.77023 0.78452 0.78816 0.82278 0.82772 0.84785 0.86980 0.88593 0.89303 0.90956 0.91265 0.91416 0.92712 0.93611 0.94284 0.95505 0.95983 0.96069 0.98011 0.98927 0.99142 1.01321 1.02044 1.03543 1.04738 1.05238 1.06036 1.06514 1.06771 1.08361 1.10588 1.11711 1.12141 1.13604 1.16929 1.17788 1.18610 1.20426 1.22475 1.24543 1.25423 1.26038 1.27720 1.29654 1.31069 1.34144 1.37308 1.39231 1.42817 1.46956 1.48789 1.50543 1.55100 1.72576 1.85785 22.27017 22.31836 22.38226 22.47603 22.48732 22.54374 22.54809 22.55312 22.56123 22.57869 22.58985 22.61287 22.65269 22.65341 22.66471 22.66973 22.67937 22.68116 22.70880 22.71796 22.73897 22.77254 22.78275 22.79857 31.57035 41.55771 41.58548</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="308">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="308">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="308">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="308">1.13242 0.85919 0.94918 0.92536 0.98251 1.17881 1.24845 0.20726 0.36199 0.43660 1.13252 0.85916 0.97394 0.86181 1.27565 1.07098 1.03057 0.41456 0.29673 0.33836 1.15973 0.83028 0.88310 0.76746 1.05333 0.95452 0.92261 0.28155 0.17317 -0.02173 1.17439 0.81382 0.73252 0.72387 0.69348 0.91487 0.96064 0.03273 0.05863 0.17252 1.17440 0.81375 0.76248 0.42211 0.85842 0.83904 0.85438 0.12187 0.08244 0.05159 1.17436 0.81390 0.75184 0.40661 0.81749 0.85739 0.92171 0.12700 -0.09574 -0.30256 1.17432 0.81372 0.74927 0.50331 0.87175 0.85274 0.89035 -0.00418 -0.01051 -0.06682 1.17436 0.81384 0.75704 0.42419 0.86850 0.84761 0.88742 -0.02737 -0.06879 -0.09716 1.17439 0.81399 0.75185 0.56217 0.79614 0.88878 0.92668 0.21727 0.14120 0.18953 1.17438 0.81397 0.75339 0.56055 0.78571 0.89636 0.93103 0.20975 0.09315 0.15486 1.17437 0.81394 0.75348 0.56664 0.86670 0.86360 0.88493 0.12370 0.17363 0.13688 1.17436 0.81396 0.75055 0.56252 0.86899 0.86444 0.88914 0.12199 0.20755 0.10044 1.17444 0.81404 0.75909 0.39724 0.78138 0.86947 0.91400 0.12912 -0.06161 -0.21634 1.17438 0.81400 0.75216 0.56104 0.85922 0.85547 0.89839 0.13877 0.19524 0.16626 1.17439 0.81404 0.75120 0.55082 0.80121 0.88976 0.92043 0.24057 0.16313 0.11340 1.17439 0.81403 0.74983 0.56047 0.79678 0.88994 0.92654 0.19906 0.08959 0.15326 1.17441 0.81414 0.76610 0.49772 0.87430 0.81862 0.89496 0.19100 0.17631 0.17838 1.17441 0.81410 0.75411 0.53968 0.86812 0.84015 0.89711 0.12270 0.09375 0.16350 1.17442 0.81413 0.75618 0.53662 0.87511 0.84472 0.88182 0.17588 0.13836 0.03191 1.17461 0.81382 0.80668 0.23122 0.89701 0.78842 0.76452 0.04586 0.10925 0.14800 1.17419 0.81432 0.72335 0.73132 0.91548 0.88158 0.93401 0.21532 0.16556 0.25347 1.17434 0.81390 0.75322 0.48224 0.88492 0.88808 0.83828 -0.06458 -0.06831 0.08561 1.17441 0.81401 0.75558 0.55710 0.91659 0.87974 0.80698 0.03857 0.18781 0.21434 1.17441 0.81398 0.75589 0.57022 0.93909 0.86864 0.79452 0.07748 0.16622 0.17529 1.17441 0.81416 0.75529 0.52267 0.92494 0.87253 0.80923 0.06284 0.12076 0.16754 1.17441 0.81414 0.75545 0.51888 0.91180 0.87793 0.81635 -0.02902 0.16241 0.21754 1.17445 0.81415 0.75936 0.52509 0.93707 0.85786 0.79767 0.14124 0.05796 0.15963 0.51200 0.24081 0.51634 0.25786 0.51243 0.21663 0.51766 0.25406 0.51348 0.25276 0.51493 0.24780 0.51661 0.25297 0.51589 0.25558 0.51683 0.24231 0.51555 0.25373 0.51554 0.25232 0.50809 0.26195 0.51124 0.26462 0.50720 0.25946 0.51077 0.22078 0.51123 0.21387 0.51560 0.25333 0.51558 0.25496 0.51568 0.25442</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O N C C 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="46">-0.281780 -0.254282 -0.004008 -0.277455 0.019509 0.528013 0.226060 0.420356 -0.462004 -0.373154 -0.357862 -0.353941 0.439161 -0.414927 -0.418949 -0.353884 -0.385945 -0.267630 -0.229139 0.220611 -0.808594 0.212295 -0.345135 -0.335742 -0.224358 -0.219894 -0.224485 0.247189 0.225798 0.270946 0.228281 0.233764 0.237273 0.230420 0.228529 0.240866 0.230723 0.232148 0.229964 0.224137 0.233337 0.268447 0.274897 0.231076 0.229465 0.229904</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.71524184e-01 3.59960391e-01 -2.70354012e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2152 0.9149 -0.6872</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4933</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.3120 -140.9443 -147.4835</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.3850 -6.1443 2.9849</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.6013 -1.0311 -7.5702 4.3850 -6.1443 2.9849</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">104.5735 9.2610 -17.0303 -65.1690 -47.0209 6.6900 -29.5158 -4.8269 -38.8557 -19.9683</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7688.4005 -5124.3489 -1229.6244 116.8355 -140.3196 -45.6301 18.1377 -26.3044 20.1443 -2071.3644 -1656.5568 -1029.3658 -139.3093 33.7472 15.1759</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1129.6782613</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.772E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.241E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.3948557,-0.7665782,-5.6282775,3.2601529,-4.5681279,2.2191757</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C24H19N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8715242 0.3599604 -0.270354</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.23574014"
                        y3="0.47964265"
                        z3="0.32422592">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005765 0.000004031 -0.000000392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003280 -0.000005855 0.000011296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001888 0.000000215 0.000009830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004548 0.000012897 0.000009987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001241 -0.000004757 -0.000016432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000006560 -0.000005373 -0.000014585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001368 -0.000000495 0.000001852</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000000569 0.000002717 0.000008003</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000000791 -0.000000722 0.000003074</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000000010 0.000000752 0.000006368</array>
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                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
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                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
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                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.26229999999975</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H19NO2/c1-17-11-13-19(14-12-17)23(27-24(26)20-8-3-2-4-9-20)22-21-10-6-5-7-18(21)15-16-25-22/h2-16,23H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,27,25,26,19,18,14,23,24,11,15,16,9,10,12,17,13,8,6,22,7,5,4,20,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,25.2,26.1/rA:46OO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s5;s7;s6;s6;s7;s8;;s8;s9s13;s10s13;s3s12;s11;s14s18;s1s2;s13;s20;s22;s22;s23;s24;s25s26;s4;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271701</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H19NO2)]</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">
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                        y3="-1.50455"
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                        z3="-1.46673"/>
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                        y3="0.28103"
                        z3="0.5908"/>
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                        id="a5"
                        x3="-0.77856"
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                        id="a6"
                        x3="-0.88205"
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                        x3="-1.95153"
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                        z3="-0.77584"/>
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                        id="a10"
                        x3="-0.96189"
                        y3="2.16902"
                        z3="-0.95755"/>
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                        id="a11"
                        x3="-2.66043"
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                        z3="1.33676"/>
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                        id="a12"
                        x3="-1.72895"
                        y3="-2.84012"
                        z3="-2.00419"/>
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                        id="a13"
                        x3="-2.10197"
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                        z3="-0.09216"/>
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                        id="a14"
                        x3="-3.5861"
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                        id="a15"
                        x3="-2.01565"
                        y3="3.6287"
                        z3="1.21141"/>
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                        x3="-1.55967"
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                        z3="-1.17078"/>
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                        id="a17"
                        x3="-0.62049"
                        y3="-2.0515"
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                        id="a18"
                        x3="-3.78393"
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                        id="a19"
                        x3="-4.25022"
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                        id="a20"
                        x3="2.07892"
                        y3="-0.53227"
                        z3="0.79499"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.75926"
                        y3="5.52412"
                        z3="-0.33858"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.50026"
                        y3="-0.29252"
                        z3="0.41399"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.48148"
                        y3="-1.20124"
                        z3="0.88852"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.88287"
                        y3="0.80247"
                        z3="-0.40351"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.83737"
                        y3="-1.01421"
                        z3="0.55095"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.24117"
                        y3="0.98509"
                        z3="-0.73849"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.21964"
                        y3="0.07981"
                        z3="-0.26241"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.31521"
                        y3="-0.02066"
                        z3="1.64965"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.33804"
                        y3="1.97318"
                        z3="2.45218"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.54521"
                        y3="1.59848"
                        z3="-1.79475"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.32837"
                        y3="-0.55639"
                        z3="2.01915"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.06316"
                        y3="-3.61911"
                        z3="-2.69792"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.93905"
                        y3="-4.17113"
                        z3="-1.08635"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.41962"
                        y3="4.19253"
                        z3="2.06073"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.61049"
                        y3="3.83637"
                        z3="-2.18722"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.05896"
                        y3="-2.18625"
                        z3="-3.2343"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.31452"
                        y3="-1.9139"
                        z3="2.60929"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.13157"
                        y3="-3.72274"
                        z3="1.07105"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.09657"
                        y3="6.19596"
                        z3="-0.91495"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.01425"
                        y3="6.03019"
                        z3="0.60837"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.69351"
                        y3="5.41224"
                        z3="-0.92135"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.15937"
                        y3="-2.04078"
                        z3="1.51354"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.11356"
                        y3="1.48944"
                        z3="-0.76619"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.59424"
                        y3="-1.71609"
                        z3="0.91764"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.53824"
                        y3="1.82936"
                        z3="-1.37019"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.27378"
                        y3="0.22474"
                        z3="-0.52514"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
               </bondArray>
               <formula concise="C24H19NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.26229999999975</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/C24H19NO2/c1-17-11-13-19(14-12-17)23(27-24(26)20-8-3-2-4-9-20)22-21-10-6-5-7-18(21)15-16-25-22/h2-16,23H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,27,25,26,19,18,14,23,24,11,15,16,9,10,12,17,13,8,6,22,7,5,4,20,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,25.2,26.1/rA:46OO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s5;s7;s6;s6;s7;s8;;s8;s9s13;s10s13;s3s12;s11;s14s18;s1s2;s13;s20;s22;s22;s23;s24;s25s26;s4;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s23;s24;s25;s26;s27;/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-5295.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=000271701-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">000271701</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 14 12 12 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="46">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="46">0 0 2 0 0 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="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000049 0.000008 0.146629 0.025524</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.032650e-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">2231.5034655366</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">724</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="1.23574"
                                 y3="0.479643"
                                 z3="0.324226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.66123"
                                 y3="-1.504549"
                                 z3="1.47404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.145405"
                                 y3="-1.059475"
                                 z3="-1.466733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.218821"
                                 y3="0.281034"
                                 z3="0.590803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.778562"
                                 y3="-0.839258"
                                 z3="-0.29916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.882049"
                                 y3="1.628546"
                                 z3="0.350826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.951531"
                                 y3="-1.5811"
                                 z3="0.112955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.432535"
                                 y3="-2.61944"
                                 z3="-0.775837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.410095"
                                 y3="2.370672"
                                 z3="1.431581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.961894"
                                 y3="2.169021"
                                 z3="-0.957551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.660428"
                                 y3="-1.344034"
                                 z3="1.336762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.728949"
                                 y3="-2.84012"
                                 z3="-2.004189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.101975"
                                 y3="4.176975"
                                 z3="-0.092155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.586097"
                                 y3="-3.385598"
                                 z3="-0.407892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.015653"
                                 y3="3.628696"
                                 z3="1.21141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.559668"
                                 y3="3.426255"
                                 z3="-1.170782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.620493"
                                 y3="-2.051504"
                                 z3="-2.303869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.783926"
                                 y3="-2.104302"
                                 z3="1.670131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.250217"
                                 y3="-3.134142"
                                 z3="0.793653">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.759259"
                                 y3="5.524121"
                                 z3="-0.338581">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.500263"
                                 y3="-0.292521"
                                 z3="0.413987">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.481483"
                                 y3="-1.201235"
                                 z3="0.888516">
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                           <atom elementType="C"
                                 id="a24"
                                 x3="3.882874"
                                 y3="0.802474"
                                 z3="-0.403511">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.83737"
                                 y3="-1.014208"
                                 z3="0.550948">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.241168"
                                 y3="0.985086"
                                 z3="-0.738491">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a27"
                                 x3="6.219641"
                                 y3="0.079808"
                                 z3="-0.26241">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.315208"
                                 y3="-0.020659"
                                 z3="1.649647">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.338035"
                                 y3="1.973178"
                                 z3="2.452181">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.545208"
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                           <atom elementType="H"
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                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
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                                 id="a34"
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                                 y3="1.48944"
                                 z3="-0.766186">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.59424"
                                 y3="-1.716093"
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
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                                 y3="1.829358"
                                 z3="-1.370194">
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                           <atom elementType="H"
                                 id="a46"
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                                 y3="0.224743"
                                 z3="-0.525137">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                        </bondArray>
                        <formula concise="C24H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.26229999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H19NO2/c1-17-11-13-19(14-12-17)23(27-24(26)20-8-3-2-4-9-20)22-21-10-6-5-7-18(21)15-16-25-22/h2-16,23H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,27,25,26,19,18,14,23,24,11,15,16,9,10,12,17,13,8,6,22,7,5,4,20,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,25.2,26.1/rA:46OO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s5;s7;s6;s6;s7;s8;;s8;s9s13;s10s13;s3s12;s11;s14s18;s1s2;s13;s20;s22;s22;s23;s24;s25s26;s4;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.104113 6.661660 7.306702 5.348676 7.160508 4.078343 5.950243 2.521433 4.858861 8.619677 6.306785 0.000000 6.461885 6.096388 5.892835 5.066239 4.702864 5.425077 3.453426 3.936840 5.308509 6.374379 2.163352 5.369098 7.020823 3.435091 6.161109 7.098974 6.148485 1.095352 2.188525 6.787975 8.150643 8.277624 8.991030 9.146198 10.397456 10.531996 11.099103 4.527668 4.898321 6.777911 2.477074 6.011892 4.346694 6.417175 7.961404 7.234048 0.000000 7.665530 7.157153 6.196380 6.355777 5.398202 6.871199 3.951859 3.451526 7.149055 7.497615 3.440256 4.670537 8.540314 2.165504 7.985751 8.300144 5.876469 2.189605 1.095523 7.889634 9.649836 9.311637 9.939919 10.193724 11.310358 11.533935 12.045222 6.102251 6.981538 7.587018 4.333886 4.861175 2.505498 8.425298 8.952903 6.828483 2.511099 0.000000 6.731724 8.895288 7.533446 6.385887 7.184051 4.892699 7.846033 8.822892 4.539853 4.183960 7.889208 9.108911 2.180208 9.709890 3.334485 2.832836 8.492850 8.855738 9.726677 8.101092 1.105765 8.671274 10.061897 8.068768 10.820480 9.001487 10.343718 6.956776 5.453881 4.931285 7.365927 9.975753 10.530929 3.601770 2.724444 8.932668 9.116434 10.561056 0.000000 6.996551 8.909646 7.924621 6.392770 7.280878 4.897659 7.701071 8.778977 4.079590 4.644661 7.418549 9.335940 2.181141 9.487717 2.669836 3.472988 8.917674 8.239517 9.249154 8.309097 1.103554 9.080383 10.419118 8.713395 11.312738 9.768268 11.019532 6.706851 4.761164 5.613481 6.770801 10.244270 10.382392 2.416595 3.820824 9.539894 8.294754 9.990828 1.786089 0.000000 7.083746 9.069348 7.400646 6.378818 6.925694 4.882527 7.280868 8.131363 4.472291 4.240459 7.198161 8.551809 2.178629 8.813460 3.247290 2.925684 8.189153 7.951246 8.734515 8.461911 1.106781 9.277811 10.669778 8.883675 11.588984 9.973043 11.275619 6.894876 5.362472 5.021891 6.792251 9.347701 9.587928 3.464576 2.902544 8.734795 8.156187 9.459676 1.778894 1.784174 0.000000 4.039132 2.555347 5.326919 5.040912 5.395618 6.342848 6.286179 7.002093 7.105387 7.075028 6.857575 6.905481 8.969009 8.092756 8.388390 8.354723 6.117174 7.945092 8.510865 2.668367 10.417554 2.167910 1.095099 3.440292 2.190003 3.924000 3.449000 4.911338 6.871268 6.806027 6.674564 7.677723 8.768247 9.079461 9.029275 6.352747 8.545382 9.452315 10.624413 10.836081 11.097019 0.000000 2.394766 4.011465 4.196260 3.795582 4.559559 4.151141 5.988011 6.902331 5.105901 4.136157 6.766825 6.612689 5.905844 8.293359 5.898826 5.074843 5.370840 8.150212 8.833790 2.755917 7.138034 2.172034 3.442235 1.093296 3.927114 2.186744 3.447982 4.457927 5.514400 3.802161 6.446562 7.525114 9.048967 6.776005 5.462977 5.446752 8.840417 9.925945 7.022745 7.749704 7.858031 4.330507 0.000000 5.821247 4.968795 7.179080 7.107260 7.523805 8.209920 8.584634 9.228573 9.001953 8.700897 9.271622 8.892468 10.553298 10.401132 10.138211 9.863643 7.908412 10.412650 10.937481 4.669542 11.894820 3.442806 2.174780 3.929392 1.095426 3.445278 2.181307 7.151979 8.881809 8.325572 9.064834 9.573105 10.999695 10.838272 10.382084 7.856503 11.040917 11.897255 11.894921 12.345998 12.650407 2.527670 5.022532 0.000000 4.817086 5.851139 6.376404 6.275875 6.940508 6.649991 8.362277 9.147588 7.511482 6.522072 9.198708 8.661296 8.094296 10.553453 8.183132 7.278062 7.339133 10.565041 11.186265 4.715110 9.141337 3.440790 3.924666 2.174675 3.444725 1.095490 2.180003 6.841410 7.868573 6.102616 8.891741 9.446163 11.220758 8.982393 7.469943 7.136428 11.266109 12.273152 8.807091 9.731746 9.912808 5.019478 2.521795 4.349659 0.000000 6.102811 6.203859 7.588156 7.575457 8.125476 8.321989 9.422026 10.117547 9.156605 8.473105 10.228206 9.624453 10.183927 11.444877 10.044702 9.417873 8.406231 11.511581 12.075753 5.413169 11.348130 3.922874 3.439294 3.441918 2.180878 2.180630 1.096010 7.898268 9.278189 8.039628 9.964178 10.328341 12.056786 10.788513 9.733276 8.180552 12.193732 13.115754 11.118042 11.867251 12.138720 4.357561 4.354879 2.512015 2.510178 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H19NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.224233"
                                 y3="0.440229"
                                 z3="-0.292327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.662403"
                                 y3="-1.525804"
                                 z3="-1.468274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.135853"
                                 y3="-1.133004"
                                 z3="1.485054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.229617"
                                 y3="0.232042"
                                 z3="-0.555452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.775769"
                                 y3="-0.904041"
                                 z3="0.322861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.903686"
                                 y3="1.570568"
                                 z3="-0.296168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.94386"
                                 y3="-1.651112"
                                 z3="-0.09364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.412005"
                                 y3="-2.70454"
                                 z3="0.784196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.442731"
                                 y3="2.321242"
                                 z3="-1.36553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.982854"
                                 y3="2.094159"
                                 z3="1.019097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.659893"
                                 y3="-1.40528"
                                 z3="-1.311548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.701407"
                                 y3="-2.934091"
                                 z3="2.006873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.14416"
                                 y3="4.102441"
                                 z3="0.183188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.560292"
                                 y3="-3.476297"
                                 z3="0.411483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.058426"
                                 y3="3.571045"
                                 z3="-1.127389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.590787"
                                 y3="3.343327"
                                 z3="1.250258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.598705"
                                 y3="-2.139438"
                                 z3="2.311787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.778026"
                                 y3="-2.171307"
                                 z3="-1.649737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.231585"
                                 y3="-3.215954"
                                 z3="-0.784168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.074326"
                                 y3="-0.558304"
                                 z3="-0.778957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.812254"
                                 y3="5.440575"
                                 z3="0.448892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.495076"
                                 y3="-0.310681"
                                 z3="-0.400776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.482283"
                                 y3="-1.204754"
                                 z3="-0.890458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.87142"
                                 y3="0.777509"
                                 z3="0.428632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.83786"
                                 y3="-1.009895"
                                 z3="-0.556091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.229432"
                                 y3="0.968006"
                                 z3="0.760346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.213855"
                                 y3="0.077363"
                                 z3="0.269166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.32774"
                                 y3="-0.057429"
                                 z3="-1.617544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.371412"
                                 y3="1.937002"
                                 z3="-2.391245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.557685"
                                 y3="1.517063"
                                 z3="1.847491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.337622"
                                 y3="-0.606381"
                                 z3="-1.985495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.025859"
                                 y3="-3.724497"
                                 z3="2.692279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.903489"
                                 y3="-4.273217"
                                 z3="1.081606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.470866"
                                 y3="4.141698"
                                 z3="-1.968038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.6410"
                                 y3="3.740427"
                                 z3="2.271885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.032145"
                                 y3="-2.280649"
                                 z3="3.2382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.314172"
                                 y3="-1.974064"
                                 z3="-2.584316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.108859"
                                 y3="-3.808875"
                                 z3="-1.065249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.153125"
                                 y3="6.111104"
                                 z3="1.030833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.075628"
                                 y3="5.955986"
                                 z3="-0.490692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.743057"
                                 y3="5.31325"
                                 z3="1.034008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.164983"
                                 y3="-2.039354"
                                 z3="-1.524498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.0976"
                                 y3="1.453114"
                                 z3="0.802873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.599353"
                                 y3="-1.700479"
                                 z3="-0.934482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.52168"
                                 y3="1.807032"
                                 z3="1.401223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.267758"
                                 y3="0.228384"
                                 z3="0.529398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                        </bondArray>
                        <formula concise="C24H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.26229999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H19NO2/c1-17-11-13-19(14-12-17)23(27-24(26)20-8-3-2-4-9-20)22-21-10-6-5-7-18(21)15-16-25-22/h2-16,23H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,27,25,26,19,18,14,23,24,11,15,16,9,10,12,17,13,8,6,22,7,5,4,20,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,25.2,26.1/rA:46OO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s5;s7;s6;s6;s7;s8;;s8;s9s13;s10s13;s3s12;s11;s14s18;s1s2;s13;s20;s22;s22;s23;s24;s25s26;s4;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2133522 0.1390072 0.0978513</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= 20100 NPrTT= 103909 LenC2= 16791 LenP2D= 51642.</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= 308 RedAO= T EigKep= 5.58D-04 NBF= 308</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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= 291 292 292 292 292 MxSgAt= 46 MxSgA2= 46.</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">-1129.29702153635</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.29881445325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001792916901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.49894631541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200131862162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.94718972679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.551756588618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.63377239409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.686582667299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67026222406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036489829967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67788192651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007619702447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67829398580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000412059292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67834146334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047477543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67834870117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007237824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67826395376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000084747403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67827920486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015251099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67827601557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003189292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67827947186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003456289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67827962972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67827963046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67827963050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.67827963052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-1129.67827963</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.123958779200e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.092104714045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.606964189678e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      307438 IEndB=      307438 NGot=   939524096 MDV=   939328471</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939328471 LenY=   939233166</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 939523324 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 710000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 6.13D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.85D+02 2.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 6.49D-01 6.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 2.40D-04 1.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">109 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 7.05D-08 1.99D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 9.71D-12 2.56D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 3.93D-15 4.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 679 with 141 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 274.74 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">315.533 -5.918 281.895 -38.998 9.472 226.806</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">546.313 -29.620 512.142 -120.045 32.693 513.438</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">PT8139.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T15:36:13.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-18.79550 -18.74921 -13.99735 -10.01857 -9.96776 -9.95269 -9.93378 -9.93174 -9.92894 -9.92069 -9.92014 -9.91869 -9.91832 -9.91809 -9.91780 -9.91550 -9.91546 -9.91353 -9.90989 -9.90956 -9.90939 -9.90909 -9.90837 -9.90451 -9.90270 -9.90202 -9.89365 -0.99817 -0.92051 -0.86737 -0.78839 -0.78383 -0.77989 -0.73674 -0.71574 -0.70147 -0.69420 -0.67816 -0.67608 -0.67336 -0.65276 -0.60811 -0.58836 -0.57754 -0.56833 -0.55090 -0.55020 -0.54186 -0.51942 -0.50218 -0.48295 -0.47779 -0.46347 -0.45117 -0.44436 -0.43287 -0.42571 -0.41322 -0.40708 -0.40198 -0.39911 -0.39495 -0.38991 -0.38312 -0.38189 -0.37703 -0.37558 -0.37356 -0.37160 -0.36859 -0.35547 -0.35249 -0.33790 -0.32762 -0.32196 -0.31772 -0.31724 -0.31393 -0.30776 -0.30615 -0.30361 -0.29552 -0.29050 -0.26744 -0.24827 -0.24300 -0.23003 -0.22895 -0.22657 -0.22492 -0.21310 -0.20863 -0.20176</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.08792 -0.07795 -0.05838 -0.04278 -0.03902 -0.03782 -0.01764 0.01052 0.03152 0.06379 0.07534 0.09187 0.09761 0.10261 0.10728 0.11078 0.11294 0.11643 0.12155 0.12238 0.12560 0.13077 0.13417 0.13796 0.14606 0.15053 0.15401 0.15687 0.16113 0.16415 0.16665 0.17060 0.17846 0.17861 0.18374 0.19606 0.19878 0.20618 0.20649 0.21232 0.21683 0.22506 0.22941 0.23232 0.24104 0.24750 0.24979 0.25562 0.25709 0.26286 0.26864 0.27206 0.27272 0.27644 0.28404 0.29121 0.29666 0.30185 0.30769 0.31409 0.31977 0.32059 0.32868 0.33286 0.33414 0.33855 0.33918 0.34664 0.35152 0.35333 0.35643 0.36254 0.36356 0.36639 0.36708 0.37244 0.37358 0.37906 0.38468 0.38731 0.39043 0.39252 0.39422 0.39530 0.39879 0.40584 0.41097 0.41287 0.41596 0.41746 0.42227 0.42651 0.43193 0.43345 0.43856 0.44450 0.44755 0.45392 0.46486 0.47668 0.48444 0.48861 0.49489 0.49652 0.51035 0.51487 0.52320 0.53171 0.53591 0.55166 0.55851 0.57366 0.57946 0.59178 0.59549 0.60907 0.61281 0.61745 0.62701 0.62862 0.63224 0.64418 0.66401 0.66562 0.67835 0.68166 0.69690 0.71014 0.72582 0.72805 0.73833 0.74609 0.76437 0.77023 0.78452 0.78817 0.82278 0.82771 0.84786 0.86980 0.88593 0.89303 0.90956 0.91265 0.91417 0.92712 0.93613 0.94284 0.95505 0.95985 0.96069 0.98011 0.98927 0.99142 1.01320 1.02044 1.03543 1.04738 1.05237 1.06036 1.06514 1.06771 1.08362 1.10588 1.11711 1.12142 1.13604 1.16929 1.17789 1.18610 1.20427 1.22475 1.24543 1.25422 1.26038 1.27720 1.29654 1.31069 1.34144 1.37308 1.39231 1.42817 1.46956 1.48789 1.50542 1.55101 1.72576 1.85785 22.27017 22.31836 22.38226 22.47603 22.48732 22.54374 22.54809 22.55312 22.56123 22.57869 22.58985 22.61286 22.65269 22.65341 22.66471 22.66973 22.67937 22.68116 22.70880 22.71796 22.73897 22.77254 22.78275 22.79857 31.57035 41.55771 41.58548</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O N C C 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="46">-0.281769 -0.254276 -0.004042 -0.277468 0.019605 0.527964 0.225989 0.420355 -0.461991 -0.373169 -0.357851 -0.353953 0.439162 -0.414928 -0.418962 -0.353864 -0.385926 -0.267630 -0.229145 0.220607 -0.808584 0.212296 -0.345129 -0.335756 -0.224359 -0.219892 -0.224485 0.247197 0.225798 0.270964 0.228288 0.233763 0.237273 0.230426 0.228527 0.240861 0.230725 0.232150 0.229962 0.224135 0.233337 0.268448 0.274901 0.231077 0.229463 0.229905</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.281769 -0.254276 -0.004042 -0.030271 0.019605 0.527964 0.225989 0.420355 -0.236193 -0.102205 -0.129563 -0.120190 0.439162 -0.177656 -0.188537 -0.125336 -0.145065 -0.036904 0.003006 0.220607 -0.121150 0.212296 -0.076681 -0.060855 0.006718 0.009571 0.005420</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.73514531e-01 3.48885052e-01 2.78261840e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.15532890e+02 -5.91823784e+00 2.81894739e+02 -3.89977146e+01 9.47198864e+00 2.26806395e+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">-6.7614 -0.0005 0.0002 0.0006 3.9597 10.0489 10.5409 15.6657 27.4672</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">8.3831 14.1199 27.2725 28.6077 34.4140 36.6975 52.5817 66.5993 102.3316 130.2790 138.8043 160.0185 172.1807 181.9400 226.2604 244.1040 268.9599 297.0167 322.1300 351.5122 391.3662 404.0621 406.9848 408.3798 431.6588 444.0190 468.4529 479.3872 498.5306 502.5783 524.4115 566.6218 583.3064 613.9593 631.9912 650.1517 661.4877 672.3082 678.8828 701.5997 727.6908 746.0600 760.0620 774.5268 786.6347 795.7344 802.8032 804.5147 833.9163 843.2963 856.1426 859.5116 865.0636 883.7992 891.5996 917.7139 954.4050 957.1234 960.2761 973.4639 983.6658 988.0567 990.6670 996.1029 996.6349 1007.3719 1011.3847 1015.7851 1019.6065 1032.7096 1047.6436 1051.7889 1072.7015 1085.9736 1122.1224 1150.6390 1172.9547 1179.4288 1182.0667 1190.2677 1200.6362 1221.1990 1226.7705 1238.9042 1245.7181 1262.3213 1282.4665 1311.1373 1315.8969 1323.3258 1359.4453 1375.5273 1381.3248 1389.4099 1398.2209 1407.6731 1410.0418 1423.0226 1437.4651 1443.1198 1470.7540 1474.9614 1477.9139 1502.1147 1508.3472 1557.4721 1579.0054 1583.5427 1587.2506 1611.1090 1618.4072 1624.5944 1629.3470 2976.6929 3029.5447 3055.4906 3084.5465 3110.2533 3119.7158 3126.4191 3127.9602 3132.1292 3136.4602 3138.7942 3141.5007 3150.7985 3154.1969 3155.6150 3157.2146 3166.5007 3170.4090 3181.0763</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">1.4200 2.5401 4.7024 4.5189 4.6021 3.8007 4.6030 6.9514 4.5439 5.0801 4.6740 5.2614 5.0104 5.3695 4.7587 5.9379 5.0204 8.0636 4.8213 2.8723 5.0382 2.8327 2.9233 3.2619 4.9742 3.9564 3.7246 4.3809 5.5753 4.9372 5.6222 4.0979 3.6423 6.4370 6.7508 6.5603 6.5567 4.6372 5.1585 1.6042 3.4099 1.7874 2.3581 4.1160 6.4148 2.2498 2.7348 5.1575 1.7930 1.3259 1.2873 3.6309 1.2446 2.4542 3.0169 6.0658 1.4235 1.4053 1.4011 1.4185 1.3767 1.4208 6.1860 1.3846 1.3518 1.3259 5.0388 2.9529 3.1675 2.2339 1.5636 2.9033 2.3242 1.7127 1.3299 1.3880 1.0578 1.1205 1.1304 1.1860 1.5713 2.9909 2.0860 3.0660 1.7402 2.0638 2.1595 1.5864 1.3170 1.5305 2.4006 2.7681 4.0799 9.9721 1.2713 2.4007 2.5236 4.8994 2.2448 2.0947 1.0492 1.1058 2.2722 3.0589 2.7269 7.1007 6.1058 6.9328 6.1833 6.3344 9.6211 6.3740 6.4899 1.0374 1.0839 1.0971 1.0990 1.0876 1.0888 1.0862 1.0854 1.0869 1.0960 1.0894 1.0893 1.0962 1.0942 1.0954 1.0985 1.0984 1.0989 1.0969</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0001 0.0003 0.0021 0.0022 0.0032 0.0030 0.0075 0.0182 0.0280 0.0508 0.0531 0.0794 0.0875 0.1047 0.1435 0.2085 0.2140 0.4191 0.2948 0.2091 0.4547 0.2725 0.2853 0.3205 0.5461 0.4596 0.4816 0.5932 0.8164 0.7348 0.9110 0.7752 0.7302 1.4296 1.5886 1.6338 1.6904 1.2349 1.4008 0.4652 1.0639 0.5862 0.8026 1.4548 2.3387 0.8393 1.0385 1.9668 0.7346 0.5555 0.5559 1.5804 0.5488 1.1294 1.4130 3.0099 0.7640 0.7585 0.7612 0.7920 0.7848 0.8172 3.5770 0.8095 0.7911 0.7928 3.0368 1.7952 1.9402 1.4037 1.0111 1.8923 1.5757 1.1900 0.9866 1.0827 0.8575 0.9184 0.9306 0.9900 1.3345 2.6280 1.8497 2.7727 1.5911 1.9376 2.0926 1.6068 1.3436 1.5791 2.6140 3.0858 4.5866 11.3422 1.4644 2.8028 2.9562 5.8455 2.7329 2.5702 1.3372 1.4174 2.9241 4.0664 3.6553 10.1482 8.9693 10.2428 9.1784 9.6873 14.8474 9.9118 10.1511 5.4159 5.8612 6.0347 6.1606 6.1990 6.2436 6.2556 6.2571 6.2822 6.3527 6.3237 6.3336 6.4121 6.4137 6.4268 6.4514 6.4889 6.5077 6.5398</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.7779 0.6319 0.7091 0.5110 0.1083 0.3097 1.0566 0.5628 0.5569 0.1714 0.7899 0.0974 0.0579 1.7722 0.3475 6.2068 2.2881 12.0881 0.7347 2.6575 1.3073 0.0328 0.7950 2.3309 1.9249 0.9157 1.3355 0.8748 7.3384 24.4713 5.2285 15.4949 18.2431 0.6557 0.5017 1.1107 8.8833 7.1925 16.3632 83.3875 2.4047 21.1745 19.8985 34.2009 2.6163 17.4911 12.2109 5.7094 25.6448 45.5173 3.7932 27.3044 0.0663 29.3957 12.2629 62.1238 3.0702 0.4538 1.0600 2.3491 0.1904 2.8848 0.9649 0.1728 0.1924 0.3118 11.9785 17.0432 119.3289 6.1648 16.8644 261.7374 0.3553 30.5280 12.3612 3.8676 0.6217 2.7992 59.5527 10.6329 3.6207 7.3620 12.2080 319.0821 5.6351 46.9525 31.8550 6.6217 2.7831 7.5477 34.2485 1.1445 2.6707 2.8753 9.3441 2.1875 3.2484 5.6359 17.3320 1.1883 12.0014 13.3982 7.0008 15.6667 26.8553 20.1234 8.8390 47.9137 1.6964 16.1133 153.5823 8.9897 2.1472 39.1114 6.8907 20.3614 18.8858 14.5300 18.4763 1.4354 0.3636 2.3979 23.2751 7.8397 12.6382 2.6157 20.8745 26.5772 51.8618 25.8453 17.4582 7.2231</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="46">8 8 7 6 6 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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                        y3="-2.051504"
                        z3="-2.303869"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.783926"
                        y3="-2.104302"
                        z3="1.670131"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.250217"
                        y3="-3.134142"
                        z3="0.793653"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.078916"
                        y3="-0.532274"
                        z3="0.794987"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.759259"
                        y3="5.524121"
                        z3="-0.338581"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.500263"
                        y3="-0.292521"
                        z3="0.413987"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.481483"
                        y3="-1.201235"
                        z3="0.888516"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.882874"
                        y3="0.802474"
                        z3="-0.403511"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.83737"
                        y3="-1.014208"
                        z3="0.550948"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.241168"
                        y3="0.985086"
                        z3="-0.738491"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.219641"
                        y3="0.079808"
                        z3="-0.26241"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.315208"
                        y3="-0.020659"
                        z3="1.649647"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.338035"
                        y3="1.973178"
                        z3="2.452181"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.545208"
                        y3="1.598479"
                        z3="-1.794748"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.32837"
                        y3="-0.55639"
                        z3="2.019153"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.063159"
                        y3="-3.619111"
                        z3="-2.697924"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.939047"
                        y3="-4.171126"
                        z3="-1.086348"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.419618"
                        y3="4.192532"
                        z3="2.06073"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.610492"
                        y3="3.836371"
                        z3="-2.187224"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.058957"
                        y3="-2.186246"
                        z3="-3.234296"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.31452"
                        y3="-1.913904"
                        z3="2.609287"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.131565"
                        y3="-3.72274"
                        z3="1.071051"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.096574"
                        y3="6.195956"
                        z3="-0.914952"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.014255"
                        y3="6.030186"
                        z3="0.608365"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.693511"
                        y3="5.412237"
                        z3="-0.92135"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.159369"
                        y3="-2.040776"
                        z3="1.513541"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.113562"
                        y3="1.48944"
                        z3="-0.766186"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.59424"
                        y3="-1.716093"
                        z3="0.917639"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.538243"
                        y3="1.829358"
                        z3="-1.370194"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.273779"
                        y3="0.224743"
                        z3="-0.525137"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.26229999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H19NO2/c1-17-11-13-19(14-12-17)23(27-24(26)20-8-3-2-4-9-20)22-21-10-6-5-7-18(21)15-16-25-22/h2-16,23H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,27,25,26,19,18,14,23,24,11,15,16,9,10,12,17,13,8,6,22,7,5,4,20,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,25.2,26.1/rA:46OO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s5;s7;s6;s6;s7;s8;;s8;s9s13;s10s13;s3s12;s11;s14s18;s1s2;s13;s20;s22;s22;s23;s24;s25s26;s4;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
