<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257070</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Feb-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="1.41671"
                        y3="0.49144"
                        z3="0.05241"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.55859"
                        y3="-2.11291"
                        z3="-0.08035"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.04025"
                        y3="2.22339"
                        z3="0.54328"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.19314"
                        y3="0.17427"
                        z3="0.30863"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.28325"
                        y3="-1.17533"
                        z3="-0.1070"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.13677"
                        y3="0.10955"
                        z3="0.0871"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.77531"
                        y3="-1.2119"
                        z3="0.01761"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.06036"
                        y3="1.03457"
                        z3="0.35038"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.51343"
                        y3="-2.36407"
                        z3="-0.38513"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.55652"
                        y3="0.60629"
                        z3="0.51314"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.71171"
                        y3="1.93326"
                        z3="0.2469"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.09574"
                        y3="-3.56685"
                        z3="-0.7921"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.91438"
                        y3="-2.31693"
                        z3="-0.25158"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.52676"
                        y3="-0.32473"
                        z3="0.92413"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.90188"
                        y3="1.95291"
                        z3="0.30217"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.20607"
                        y3="1.99538"
                        z3="0.14601"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.68302"
                        y3="-4.69258"
                        z3="-1.06087"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.68593"
                        y3="-3.44938"
                        z3="-0.52153"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.84214"
                        y3="0.1017"
                        z3="1.11593"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.22256"
                        y3="2.35827"
                        z3="0.50485"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.07497"
                        y3="-4.63887"
                        z3="-0.92759"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.93674"
                        y3="2.74368"
                        z3="1.08067"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.86989"
                        y3="1.32101"
                        z3="-0.88919"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.19522"
                        y3="1.43904"
                        z3="0.90938"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.32719"
                        y3="2.82486"
                        z3="0.96822"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.26157"
                        y3="1.39878"
                        z3="-0.98941"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.99043"
                        y3="2.15293"
                        z3="-0.06433"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.31021"
                        y3="2.23653"
                        z3="1.23075"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.20235"
                        y3="2.49789"
                        z3="-0.5566"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.18243"
                        y3="-3.6269"
                        z3="-0.89537"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.4057"
                        y3="-1.39494"
                        z3="0.06813"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.26755"
                        y3="-1.37406"
                        z3="1.08155"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.1513"
                        y3="2.6836"
                        z3="-0.0050"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.20251"
                        y3="-5.6182"
                        z3="-1.37544"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.76844"
                        y3="-3.40272"
                        z3="-0.41297"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.59754"
                        y3="-0.61859"
                        z3="1.43053"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.49273"
                        y3="3.40198"
                        z3="0.34444"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.67776"
                        y3="-5.51975"
                        z3="-1.13792"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.42749"
                        y3="3.2629"
                        z3="1.89122"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.2973"
                        y3="0.72927"
                        z3="-1.60475"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.22243"
                        y3="1.76251"
                        z3="1.06299"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.89577"
                        y3="3.41046"
                        z3="1.68963"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.77762"
                        y3="0.87178"
                        z3="-1.79105"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.07457"
                        y3="2.21628"
                        z3="-0.14644"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
               </bondArray>
               <formula concise="C23H17NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">338.25099999999975</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/C23H17NO3/c25-22-20(18-12-6-2-7-13-18)21(27-16-17-10-4-1-5-11-17)23(26)24(22)19-14-8-3-9-15-19/h1-15H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,21,24,25,26,17,18,19,20,22,23,12,13,14,15,11,16,9,10,5,6,7,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:44OO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s4s5;s3s4s6;s5;s4;s1;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17s18;s16;s16;s19s20;s22;s23;s25s26;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;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-21976.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=000257070.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">000257070</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 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 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="44">15.9949146 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 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="44">0 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 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="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 3 4 4 4 5 5 5 6 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">6 11 7 8 7 8 10 6 7 9 8 12 13 14 15 16 28 29 17 30 18 31 19 32 20 33 22 23 21 34 21 35 24 36 24 37 38 25 39 26 40 41 27 42 27 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.3361 1.4845 1.1979 1.2045 1.4767 1.423 1.4447 1.3657 1.4977 1.4578 1.5356 1.4083 1.4081 1.4061 1.4061 1.499 1.105 1.1063 1.395 1.0932 1.3966 1.0926 1.396 1.0923 1.3963 1.0916 1.4026 1.4025 1.3993 1.0893 1.3975 1.0889 1.3985 1.0901 1.3981 1.09 1.0879 1.3973 1.089 1.3974 1.0909 1.0878 1.3991 1.0893 1.3985 1.0893 1.0891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">6 7 7 8 6 6 7 1 1 5 2 2 4 3 3 4 5 5 12 4 4 14 1 1 1 16 16 28 9 9 17 9 9 18 10 10 19 10 10 20 11 11 22 12 12 21 13 13 21 14 14 24 15 15 24 17 17 18 16 16 25 16 16 26 19 19 20 22 22 27 23 23 27 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">11 8 10 10 7 9 9 5 8 8 4 5 5 4 6 6 12 13 13 14 15 15 16 28 29 28 29 29 17 30 30 18 31 31 19 32 32 20 33 33 22 23 23 21 34 34 21 35 35 24 36 36 24 37 37 18 38 38 25 39 39 26 40 40 20 41 41 27 42 42 27 43 43 26 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">117.682 110.3666 125.1414 124.4904 108.5147 128.7736 122.7111 124.0448 125.3847 110.5704 122.4891 131.5276 105.9832 127.9268 127.5144 104.5581 121.0088 119.8898 119.1011 119.6403 119.7963 120.5633 103.2694 108.1194 108.0028 114.2518 112.8893 109.8331 120.2256 120.2759 119.4979 120.2753 120.2272 119.497 119.2145 120.9623 119.8184 119.2466 120.9558 119.7936 119.7717 120.1045 120.1192 120.3965 119.676 119.9275 120.3176 119.6803 120.0021 120.6438 119.3891 119.9671 120.6074 119.4118 119.9808 119.6838 120.1095 120.2067 119.717 120.4471 119.8358 119.8364 119.7709 120.3889 119.7237 120.1255 120.1508 120.2113 119.8229 119.9654 120.1059 119.8433 120.0507 120.0064 119.9734 120.0202</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">11 11 6 6 6 8 8 10 10 7 7 10 10 7 7 8 8 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 13 13 5 5 12 12 4 4 15 15 4 4 14 14 1 1 28 28 29 29 9 9 30 30 9 9 31 31 10 10 32 32 10 10 33 33 11 11 23 23 11 11 22 22 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 39 39 16 16 40 40 22 22 42 42 23 23 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">6 6 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 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="111">5 8 16 28 29 2 5 2 5 3 6 3 6 14 15 14 15 1 8 1 8 2 4 2 4 12 13 12 13 3 4 3 4 17 30 17 30 18 31 18 31 19 32 19 32 20 33 20 33 22 23 22 23 22 23 21 34 21 34 21 35 21 35 24 36 24 36 24 37 24 37 25 39 25 39 26 40 26 40 18 38 18 38 17 38 17 38 20 41 20 41 19 41 19 41 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">178.3988 -1.7638 -179.8838 58.7032 -60.0933 -179.2209 0.6879 0.3424 -179.7488 178.8819 -0.8506 -0.6848 179.5827 23.1814 -156.926 -157.3154 22.5773 179.5341 -0.3244 -0.1859 179.9556 179.6978 -0.1994 -0.5616 179.5412 -168.5965 11.1979 11.719 -168.4865 1.1468 -179.1192 -178.997 0.737 179.6571 -0.6238 -0.1389 179.5802 -179.7241 0.5309 0.0743 -179.6707 -179.8447 -0.6432 0.2635 179.465 -179.9199 -0.6518 -0.0283 179.2398 -134.7718 46.0126 -17.5975 163.1869 108.8531 -70.3626 0.0753 -179.976 -179.646 0.3027 0.0545 -179.8647 179.8014 -0.1178 -0.2991 179.747 -179.5099 0.5362 -0.1756 179.8522 -179.4524 0.5754 -178.595 1.2737 0.6206 -179.5108 179.0632 -1.6426 -0.1497 179.1446 0.0544 179.9691 -179.8941 0.0206 -0.1193 179.9661 179.7996 -0.115 0.0993 -179.894 -179.947 0.0597 0.1416 -179.8651 -179.8863 0.107 -0.5983 179.6305 179.5322 -0.2389 -0.3458 179.7555 -179.6357 0.4657 0.1053 -179.8047 179.8762 -0.0338 0.3692 -179.7208 -179.7323 0.1776</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">244</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 19306 NPrTT= 100299 LenC2= 15730 LenP2D= 48432.</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= 304 RedAO= T EigKep= 6.99D-04 NBF= 304</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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 30 out of a maximum of 244</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="126">0.00026 0.00193 0.00325 0.00555 0.00930 0.00982 0.01024 0.01169 0.01556 0.01609 0.01798 0.01809 0.01861 0.01998 0.02041 0.02052 0.02059 0.02070 0.02075 0.02093 0.02096 0.02102 0.02109 0.02110 0.02113 0.02114 0.02117 0.02119 0.02120 0.02121 0.02125 0.02128 0.02130 0.02134 0.02141 0.02250 0.02291 0.04034 0.04719 0.07006 0.07912 0.10965 0.14143 0.15525 0.15689 0.15750 0.15975 0.15995 0.16000 0.16000 0.16000 0.16001 0.16001 0.16010 0.16012 0.16026 0.16049 0.16065 0.19747 0.20563 0.21823 0.21927 0.22009 0.22028 0.22149 0.22300 0.22873 0.22982 0.23373 0.23837 0.24081 0.24606 0.25041 0.25072 0.25451 0.26108 0.27246 0.29949 0.30901 0.32932 0.33071 0.33211 0.33994 0.34271 0.34346 0.34579 0.34705 0.34799 0.34817 0.34882 0.34887 0.34908 0.34921 0.34927 0.34949 0.35005 0.35059 0.35225 0.37423 0.38184 0.38680 0.39108 0.40349 0.41182 0.41398 0.41560 0.41983 0.42069 0.42565 0.44644 0.44947 0.45302 0.45535 0.45869 0.45951 0.45992 0.46063 0.46178 0.46293 0.46603 0.48902 0.50561 0.62164 0.67218 0.74574 1.00980</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.94623056D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00128598 0.00000272 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000082 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="234">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 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 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</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="234">2.58795 2.87364 2.37023 2.38068 2.74275 2.67238 2.71836 2.62554 2.83860 2.77794 2.85467 2.70130 2.70343 2.67844 2.67876 2.84572 2.08281 2.08399 2.66224 2.06458 2.66191 2.06357 2.66633 2.06367 2.66616 2.06445 2.67914 2.67976 2.67299 2.07070 2.67329 2.07088 2.67152 2.07001 2.67158 2.07005 2.07075 2.66926 2.07241 2.66843 2.07244 2.06989 2.67305 2.07002 2.67369 2.07006 2.07064 2.11474 1.90784 2.18669 2.18865 1.85267 2.25670 2.17381 2.18138 2.17240 1.92937 2.14453 2.25417 1.88446 2.20870 2.22405 1.85041 2.11560 2.10598 2.06160 2.09404 2.09141 2.09774 1.85702 1.88301 1.87969 1.97069 1.96980 1.89919 2.10628 2.08169 2.09522 2.10662 2.08666 2.08990 2.08671 2.09619 2.10019 2.08790 2.09597 2.09922 2.10182 2.10173 2.07964 2.10561 2.08328 2.09430 2.10487 2.08379 2.09453 2.10486 2.08199 2.09632 2.10365 2.08272 2.09679 2.08140 2.10109 2.10069 2.10324 2.08623 2.09371 2.10290 2.08668 2.09361 2.08540 2.09889 2.09889 2.09380 2.09397 2.09541 2.09422 2.09398 2.09498 2.09256 2.09532 2.09530 3.10222 -0.04936 -3.11833 1.04553 -1.00184 -3.12768 0.00699 0.00982 -3.13869 -3.14149 -0.00690 0.00420 3.13879 0.66085 -2.48409 -2.48548 0.65277 3.13263 -0.00018 -0.01177 3.13861 3.13004 -0.00406 -0.00892 3.14017 -3.10559 0.03485 0.03273 -3.11001 0.00606 -3.12845 3.13892 0.00441 3.14075 0.00004 0.00028 -3.14043 -3.14079 0.00200 -0.00031 -3.14071 -3.13701 -0.01024 0.00794 3.13471 -3.13304 -0.00606 0.00520 3.13218 -1.62709 1.51188 0.43527 -2.70894 2.59828 -0.54593 -0.00021 -3.14079 3.14049 -0.00008 0.00028 -3.14074 3.14067 -0.00035 -0.01372 3.13424 -3.14047 0.00750 -0.01276 3.13507 -3.13971 0.00811 3.13813 -0.00169 -0.00088 -3.14070 -3.13691 0.00203 0.00209 3.14104 0.00017 -3.14139 3.14074 -0.00082 -0.00020 3.14135 3.14082 -0.00081 0.00628 -3.13502 3.14145 0.00015 0.00707 -3.13481 -3.14080 0.00050 -0.00043 3.13925 3.13938 -0.00412 -0.00200 -3.14010 -3.14093 0.00415 0.00054 3.13905 -3.13914 -0.00064 0.00066 -3.13784 3.13877 0.00027</array>
                     </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">0.000203 0.000027 0.006732 0.001287</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.934644e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 3 4 4 4 5 5 5 6 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">6 11 7 8 7 8 10 6 7 9 8 12 13 14 15 16 28 29 17 30 18 31 19 32 20 33 22 23 21 34 21 35 24 36 24 37 38 25 39 26 40 41 27 42 27 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.3697 1.5205 1.2543 1.2599 1.4513 1.4142 1.4385 1.3893 1.5022 1.4701 1.5107 1.4295 1.4306 1.4174 1.4175 1.506 1.1022 1.1028 1.4088 1.0925 1.4086 1.092 1.4109 1.092 1.4109 1.0925 1.4178 1.418 1.4145 1.0958 1.4146 1.0959 1.4137 1.0954 1.4137 1.0954 1.0958 1.4125 1.0967 1.4121 1.0967 1.0953 1.4146 1.0954 1.4148 1.0954 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">6 7 7 8 6 6 7 1 1 5 2 2 4 3 3 4 5 5 12 4 4 14 1 1 1 16 16 28 9 9 17 9 9 18 10 10 19 10 10 20 11 11 22 12 12 21 13 13 21 14 14 24 15 15 24 17 17 18 16 16 25 16 16 26 19 19 20 22 22 27 23 23 27 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">11 8 10 10 7 9 9 5 8 8 4 5 5 4 6 6 12 13 13 14 15 15 16 28 29 28 29 29 17 30 30 18 31 31 19 32 32 20 33 33 22 23 23 21 34 34 21 35 35 24 36 36 24 37 37 18 38 38 25 39 39 26 40 40 20 41 41 27 42 42 27 43 43 26 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">121.1668 109.3157 125.2849 125.3989 106.1475 129.2993 124.553 124.9708 124.4766 110.5503 122.8798 129.147 107.9718 126.5477 127.4377 106.0131 121.2175 120.661 118.1215 119.978 119.8309 120.1908 106.4046 107.9045 107.7141 112.9023 112.8346 108.8178 120.6799 119.277 120.043 120.6996 119.56 119.7404 119.5604 120.0965 120.3376 119.6273 120.0943 120.2731 120.4271 120.4207 119.1522 120.6442 119.3593 119.9965 120.6015 119.3857 120.0128 120.5994 119.2897 120.1099 120.5316 119.33 120.1375 119.2533 120.3825 120.3642 120.5093 119.5332 119.9573 120.4863 119.5637 119.9498 119.4839 120.258 120.2581 119.9673 119.9744 120.0582 119.9952 119.9715 120.033 119.8896 120.0534 120.0568</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">11 11 6 6 6 8 8 10 10 7 7 10 10 7 7 8 8 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 13 13 5 5 12 12 4 4 15 15 4 4 14 14 1 1 28 28 29 29 9 9 30 30 9 9 31 31 10 10 32 32 10 10 33 33 11 11 23 23 11 11 22 22 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 39 39 16 16 40 40 22 22 42 42 23 23 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">6 6 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 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="110">5 8 16 28 29 2 5 2 5 3 6 3 6 14 15 14 15 1 8 1 8 2 4 2 4 12 13 12 13 3 4 3 4 17 30 17 30 18 31 18 31 19 32 19 32 20 33 20 33 22 23 22 23 22 23 21 34 21 34 21 35 21 35 24 36 24 36 24 37 24 37 25 39 25 39 26 40 26 40 18 38 18 38 17 38 17 38 20 41 20 41 19 41 19 41 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">177.6086 -3.0022 -178.6147 59.9565 -57.3688 -179.2009 0.4071 0.5527 -179.8393 -179.9809 -0.4015 0.2659 179.8453 37.8861 -142.3085 -142.3993 37.4061 179.4528 -0.0095 -0.7249 179.8128 179.3387 -0.2369 -0.4944 179.9301 -177.9643 1.9541 1.8285 -178.2531 0.3653 -179.2091 179.8308 0.2563 179.935 -0.0019 0.0147 -179.9222 -179.9345 0.1427 -0.0136 -179.9365 -179.7381 -0.5849 0.4571 179.6103 -179.508 -0.3465 0.297 179.4585 -93.1966 86.7238 24.9857 -155.0939 148.8913 -31.1883 -0.0137 -179.9499 179.9227 -0.0135 0.0117 -179.9518 179.9343 -0.0291 -0.7873 179.5782 -179.9384 0.4271 -0.7326 179.6226 -179.8926 0.4626 179.8879 0.0057 -0.0335 -179.9157 -179.8126 0.0158 0.1088 179.9372 0.0113 -179.9891 179.947 -0.0534 -0.0102 179.9902 179.953 -0.0466 0.3582 -179.6239 179.9897 0.0077 0.4082 -179.6098 -179.9499 0.0321 -0.0258 179.8647 179.8559 -0.2536 -0.1246 -179.9059 -179.9524 0.2663 0.0107 179.8432 -179.8797 -0.0472 0.0641 -179.7684 179.8453</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.416708"
                                 y3="0.491437"
                                 z3="0.052411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.558585"
                                 y3="-2.112906"
                                 z3="-0.080353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.040248"
                                 y3="2.223392"
                                 z3="0.543284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.193144"
                                 y3="0.174272"
                                 z3="0.308628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.283251"
                                 y3="-1.175333"
                                 z3="-0.107001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.136766"
                                 y3="0.109545"
                                 z3="0.087099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.77531"
                                 y3="-1.211902"
                                 z3="0.017609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.060364"
                                 y3="1.034574"
                                 z3="0.350379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.513427"
                                 y3="-2.364067"
                                 z3="-0.385125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.556519"
                                 y3="0.606287"
                                 z3="0.513143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.711711"
                                 y3="1.93326"
                                 z3="0.2469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.095743"
                                 y3="-3.566854"
                                 z3="-0.792096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.914377"
                                 y3="-2.316925"
                                 z3="-0.251584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.52676"
                                 y3="-0.324728"
                                 z3="0.924126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.901883"
                                 y3="1.952912"
                                 z3="0.302172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.206071"
                                 y3="1.995377"
                                 z3="0.146006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.683021"
                                 y3="-4.692582"
                                 z3="-1.060866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.685929"
                                 y3="-3.449375"
                                 z3="-0.521533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.842139"
                                 y3="0.101696"
                                 z3="1.115926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.22256"
                                 y3="2.358273"
                                 z3="0.504849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.07497"
                                 y3="-4.638865"
                                 z3="-0.927586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.936736"
                                 y3="2.743675"
                                 z3="1.080673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.869892"
                                 y3="1.321006"
                                 z3="-0.889191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.195224"
                                 y3="1.439037"
                                 z3="0.909375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.327186"
                                 y3="2.824858"
                                 z3="0.968224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.261565"
                                 y3="1.398776"
                                 z3="-0.98941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.99043"
                                 y3="2.152931"
                                 z3="-0.064328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.310211"
                                 y3="2.236534"
                                 z3="1.230745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.202348"
                                 y3="2.497893"
                                 z3="-0.5566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.182433"
                                 y3="-3.626902"
                                 z3="-0.895374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.405704"
                                 y3="-1.394942"
                                 z3="0.068132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.267548"
                                 y3="-1.374064"
                                 z3="1.08155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.151302"
                                 y3="2.6836"
                                 z3="-0.005004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.202508"
                                 y3="-5.618201"
                                 z3="-1.375444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.768443"
                                 y3="-3.402716"
                                 z3="-0.412973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.597537"
                                 y3="-0.618587"
                                 z3="1.430528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.492734"
                                 y3="3.401975"
                                 z3="0.344444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.677762"
                                 y3="-5.51975"
                                 z3="-1.137924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.427491"
                                 y3="3.262896"
                                 z3="1.891221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.297298"
                                 y3="0.72927"
                                 z3="-1.604749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.222432"
                                 y3="1.762508"
                                 z3="1.062985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.895771"
                                 y3="3.41046"
                                 z3="1.689626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.777622"
                                 y3="0.87178"
                                 z3="-1.791051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.074568"
                                 y3="2.216277"
                                 z3="-0.14644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                        </bondArray>
                        <formula concise="C23H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">338.25099999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H17NO3/c25-22-20(18-12-6-2-7-13-18)21(27-16-17-10-4-1-5-11-17)23(26)24(22)19-14-8-3-9-15-19/h1-15H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,21,24,25,26,17,18,19,20,22,23,12,13,14,15,11,16,9,10,5,6,7,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:44OO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s4s5;s3s4s6;s5;s4;s1;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17s18;s16;s16;s19s20;s22;s23;s25s26;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 4.754281 0.000000 3.045859 4.636567 0.000000 3.632805 2.348624 2.362864 0.000000 2.386084 2.461077 3.542209 2.375263 0.000000 1.336150 3.497463 2.462076 2.341313 1.365650 0.000000 3.618225 1.197883 3.552168 1.476738 1.497700 2.325314 0.000000 2.553364 3.512382 1.204535 1.423044 2.386795 1.535616 2.380869 0.000000 3.026757 3.097293 4.931595 3.774915 1.457785 2.546296 2.593838 3.816876 0.000000 4.995843 2.956708 2.991247 1.444733 3.777967 3.750816 2.593081 2.537856 5.118041 0.000000 1.484489 5.891857 2.783038 4.283193 3.710589 2.414938 4.701482 2.915947 4.505814 5.439301 0.000000 4.412531 2.947225 6.016833 4.427946 2.494772 3.787209 3.003725 4.838273 1.408336 5.576354 5.881977 0.000000 2.868272 4.480885 5.475044 4.836489 2.480666 3.026940 3.861001 4.521503 1.408090 6.249854 4.284114 2.427974 0.000000 6.062246 2.842582 4.335173 2.464468 4.449058 4.757907 3.029741 3.767332 5.592542 1.406081 6.669008 5.752453 6.843931 0.000000 5.521386 4.299029 2.884484 2.466453 4.800816 4.444653 3.823524 2.986620 6.213183 1.406124 5.613900 6.793522 7.236507 2.442323 0.000000 2.339319 7.082407 4.270954 5.700385 4.721523 3.602841 5.925984 4.378056 5.151425 6.913536 1.499050 6.536086 4.519126 8.110797 7.109796 0.000000 5.352732 4.257246 7.305727 5.816709 3.770223 4.967559 4.395638 6.150717 2.430508 6.966291 6.831562 1.394982 2.795518 7.082384 8.187906 7.249215 0.000000 4.179753 5.430075 6.870118 6.133950 3.762862 4.419794 5.019922 5.907685 2.432337 7.515790 5.523798 2.797267 1.396642 7.992261 8.559349 5.510125 2.418281 0.000000 7.346688 4.137303 5.280878 3.737936 5.833317 6.066783 4.412589 4.931703 6.980427 2.417027 7.821156 7.079539 8.239135 1.396011 2.802461 9.294992 8.384583 9.381861 0.000000 6.911560 5.237429 4.184663 3.739749 6.103893 5.826978 4.986691 4.370345 7.482920 2.417688 6.952071 7.941879 8.565368 2.803288 1.396275 8.444068 9.329625 9.865416 2.418560 0.000000 5.264380 5.344914 7.678451 6.550672 4.269733 5.228156 5.240432 6.606922 2.812008 7.829495 6.686120 2.424780 2.423670 8.100830 8.982572 6.815068 1.399347 1.397511 9.451427 10.211060 0.000000 3.532767 8.192897 5.032877 6.691286 5.880262 4.729228 7.028810 5.331544 6.321126 7.812771 2.510515 7.719516 5.610215 9.003909 7.916774 1.402649 8.394687 6.518086 10.129546 9.185467 7.874082 0.000000 2.755524 7.332891 5.193819 6.285712 4.908373 4.044380 6.253496 5.091758 5.009960 7.591373 2.514618 6.294987 4.179130 8.746446 7.887911 1.402522 6.808000 4.928841 9.991534 9.256995 6.224410 2.430806 0.000000 7.718409 5.178900 5.227142 4.239950 6.543652 6.522100 5.230522 5.181009 7.819548 2.795217 7.950016 8.072027 9.012253 2.427933 2.427380 9.448629 9.422784 10.238113 1.398504 1.398110 10.426477 10.217046 10.225230 0.000000 4.644933 9.363034 6.409879 8.001002 6.973854 5.923662 8.224631 6.662405 7.206162 9.167844 3.793009 8.565096 6.290718 10.345148 9.294064 2.421407 9.066277 6.968616 11.497445 10.570220 8.359316 1.397350 2.799155 11.605598 0.000000 4.085533 8.620501 6.537736 7.665311 6.176542 5.393010 7.572802 6.472593 6.088429 8.980218 3.796788 7.307336 5.055145 10.121432 9.270600 2.422841 7.620552 5.509753 11.375724 10.633453 6.827248 2.801637 1.397443 11.613140 2.422880 0.000000 4.867558 9.554228 7.057237 8.427637 7.101988 6.201914 8.463778 7.150972 7.106599 9.688644 4.295644 8.383740 6.052180 10.850213 9.901120 2.796734 8.719101 6.520322 12.066907 11.229304 7.886985 2.424390 2.422639 12.245322 1.399122 1.398489 0.000000 2.108359 5.966925 2.448966 4.168539 3.996188 2.684955 4.783707 2.799889 4.940792 5.182443 1.105047 6.304594 4.826625 6.381560 5.301756 2.197521 7.325128 6.106770 7.465040 6.574104 7.246679 2.679244 3.447359 7.554524 4.068308 4.609135 4.856815 0.000000 2.107774 5.969162 2.512834 4.204426 3.987698 2.693329 4.791528 2.843199 4.913519 5.231571 1.106288 6.206582 4.876730 6.556098 5.204581 2.181991 7.226819 6.129620 7.626526 6.513494 7.199473 3.196553 2.934531 7.615401 4.409794 4.227603 4.825667 1.809570 0.000000 4.961305 2.202325 6.026267 4.113403 2.727682 4.082472 2.649012 4.826610 2.175097 5.053721 6.371520 1.093237 3.423556 5.039787 6.321697 7.207875 2.154758 3.890437 6.297669 7.355649 3.411126 8.408026 7.071621 7.351798 9.352719 8.172600 9.249166 6.716661 6.581418 0.000000 2.129973 5.018136 5.019233 4.865149 2.703586 2.722484 4.185324 4.242150 2.173789 6.304844 3.404484 3.422635 1.092554 7.066622 7.144827 3.484382 3.888020 2.155673 8.447764 8.512800 3.409381 4.527411 3.230586 9.094784 5.210752 4.132699 5.045316 3.967290 4.122198 4.334134 0.000000 6.070419 2.194644 4.862806 2.701463 4.162544 4.752685 2.714685 4.077030 5.097937 2.179550 6.883790 5.071768 6.393937 1.092282 3.436555 8.251264 6.333296 7.431530 2.158329 3.895507 7.411011 9.179654 8.795746 3.414545 10.473906 10.138122 10.907742 6.646057 6.898938 4.301330 6.749796 0.000000 5.067109 4.833576 2.229116 2.704285 4.809104 4.176797 4.131441 2.686560 6.249294 2.178969 4.927003 7.001723 7.122300 3.435870 1.091620 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2.160387 12.420550 12.270459 12.975855 8.409763 8.631300 6.616882 9.138774 2.474142 4.984148 8.894393 10.890519 0.000000 7.503126 6.261277 4.610122 4.615912 6.949407 6.526683 5.934132 5.024990 8.357840 3.404888 7.353276 8.887284 9.376906 3.893257 2.152296 8.814029 10.277972 10.704272 3.407214 1.089971 11.115004 9.481049 9.670111 2.160038 10.853241 11.020296 11.558125 6.958724 6.815671 8.337923 9.245111 4.985474 2.473960 10.805432 11.517244 4.308722 0.000000 6.256319 6.335959 8.752503 7.631522 5.357645 6.296531 6.302592 7.690760 3.899921 8.894977 7.641881 3.409652 3.409757 9.118412 10.060133 7.642298 2.160818 2.160198 10.453191 11.277280 1.087915 8.648201 6.948308 11.460630 9.004876 7.386751 8.425937 8.224398 8.172967 4.306136 4.306115 8.387497 10.127016 2.488572 2.489372 10.800441 12.188174 0.000000 3.886574 8.283686 4.781024 6.605735 6.120488 4.901770 7.113605 5.242180 6.733219 7.598228 2.723164 8.139954 6.165673 8.779318 7.613203 2.168273 8.918327 7.171184 9.824475 8.807029 8.497812 1.088994 3.420138 9.843126 2.156998 3.890605 3.409524 2.443874 3.395338 8.745618 5.105209 9.020565 6.871082 9.997275 7.060874 10.760081 9.054406 9.320552 0.000000 2.517809 6.685291 5.065644 5.840718 4.323320 3.638045 5.668469 4.785912 4.336606 7.174636 2.718875 5.534421 3.608716 8.289874 7.547308 2.162520 6.043735 4.359840 9.556424 8.927040 5.547027 3.417338 1.090889 9.845434 3.890003 2.164538 3.413600 3.776293 2.935210 6.288675 2.847059 8.298621 6.925535 7.065458 4.326155 10.437307 9.391878 6.296984 4.319493 0.000000 8.790428 6.170699 6.221085 5.327784 7.625747 7.605421 6.293732 6.245701 8.886459 3.883052 8.972963 9.090276 10.092133 3.412108 3.411911 10.471330 10.424736 11.307079 2.160164 2.160079 11.462183 11.202233 11.271449 1.087835 12.594859 12.656809 13.266612 8.547446 8.610503 8.328415 10.181367 4.309265 4.308493 10.749443 12.233451 2.489015 2.489178 12.485557 10.786936 10.901794 0.000000 5.591348 10.252635 7.129628 8.821032 7.901752 6.828636 9.110837 7.471695 8.162070 9.929415 4.665826 9.525760 7.240355 11.098053 10.002175 3.408769 10.019843 7.889844 12.208832 11.230676 9.286547 2.157138 3.888483 12.275482 1.089330 3.409740 2.160253 4.755632 5.282663 10.310561 6.156436 11.249644 9.233072 11.105162 7.440821 13.129474 11.467678 9.904508 2.480891 4.979332 13.236150 0.000000 4.749798 9.018159 7.332075 8.272139 6.615200 5.993972 8.041129 7.167306 6.337119 9.618003 4.670291 7.429388 5.240464 10.723064 9.962090 3.409917 7.579595 5.462840 12.002599 11.335115 6.694954 3.890970 2.157450 12.286705 3.410426 1.089343 2.160603 5.563413 5.010114 8.335631 4.468156 10.686491 9.284306 8.565890 4.920083 12.874173 11.746623 7.133538 4.979928 2.491390 13.339427 4.309753 0.000000 5.918276 10.561431 8.144078 9.500913 8.101980 7.254375 9.492084 8.235312 8.005317 10.772517 5.384705 9.234437 6.869392 11.924497 10.988771 3.885819 9.456235 7.176382 13.149386 12.315182 8.520513 3.410270 3.409272 13.334400 2.160137 2.160066 1.089087 5.926623 5.893259 10.143062 5.906372 11.960021 10.237520 10.493555 6.524920 14.051681 12.632653 8.953271 4.306814 4.313424 14.355237 2.487323 2.488873 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2592395 0.1176858 0.0825693</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-10.03486 -9.99358 -9.97252 -9.95500 -9.93321 -9.92453 -9.92179 -9.91480 -9.91339 -9.91311 -9.91269 -9.91193 -9.90365 -9.90364 -9.90307 -9.90234 -9.90218 -9.90170 -9.90127 -9.90071 -9.89887 -9.89863 -1.03387 -1.01969 -1.01290 -0.89350 -0.80284 -0.79495 -0.78451 -0.75682 -0.72266 -0.69761 -0.69008 -0.68162 -0.67839 -0.66702 -0.64583 -0.61618 -0.58202 -0.57389 -0.56025 -0.55184 -0.54614 -0.54257 -0.52398 -0.51435 -0.48404 -0.48037 -0.46853 -0.46369 -0.45959 -0.44058 -0.43479 -0.42320 -0.42248 -0.41056 -0.40806 -0.40072 -0.39770 -0.39453 -0.39011 -0.38596 -0.38182 -0.37896 -0.37808 -0.37252 -0.37041 -0.35441 -0.34194 -0.33805 -0.33551 -0.32725 -0.32318 -0.31469 -0.31201 -0.31054 -0.30573 -0.29863 -0.28144 -0.26324 -0.25188 -0.23936 -0.23490 -0.23112 -0.22810 -0.22717 -0.21934 -0.19372</array>
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                             rows="304">1.13230 0.85930 0.94790 0.89205 1.09635 1.07879 1.27376 0.26478 0.24591 0.44440 1.13243 0.85919 0.97359 0.84161 1.22486 1.17935 1.01326 0.30794 0.28350 0.35304 1.13243 0.85920 0.97280 0.84053 1.32702 1.07825 1.01107 0.40326 0.19610 0.35595 1.15922 0.83094 0.81834 0.77105 0.96412 0.97405 1.13684 0.14341 0.13052 0.44539 1.17420 0.81373 0.73824 0.52179 0.88387 0.92647 0.84130 -0.03469 -0.10138 0.23945 1.17431 0.81371 0.76128 0.39487 0.79734 0.95001 0.82555 0.03823 -0.01984 0.19028 1.17452 0.81370 0.79059 0.25231 0.92944 0.82902 0.74008 0.10992 0.09750 0.14711 1.17445 0.81388 0.78920 0.22401 0.88503 0.87972 0.75693 0.14363 0.06724 0.15866 1.17430 0.81380 0.75472 0.40980 0.92738 0.90199 0.79998 -0.20600 -0.12454 0.17164 1.17437 0.81408 0.76456 0.29864 0.80389 0.94746 0.83253 -0.08919 -0.17299 0.16985 1.17439 0.81399 0.74827 0.69989 0.93389 0.67894 0.98653 0.05495 0.05168 0.26164 1.17434 0.81396 0.75164 0.56877 0.96733 0.90317 0.76048 0.18615 0.04169 0.20868 1.17434 0.81392 0.75222 0.56603 0.91951 0.94620 0.76527 0.07079 0.13879 0.23714 1.17432 0.81405 0.75190 0.54425 0.91372 0.95096 0.77508 0.02745 0.18796 0.21736 1.17432 0.81406 0.75147 0.54070 0.94198 0.91639 0.78317 0.07876 0.11947 0.23767 1.17433 0.81391 0.75495 0.39038 0.89414 0.83954 0.87928 -0.17399 0.05509 -0.10347 1.17438 0.81408 0.75371 0.52589 0.92410 0.92876 0.77159 -0.01654 0.14039 0.23541 1.17438 0.81407 0.75350 0.52531 0.94500 0.90942 0.77024 0.16559 -0.02378 0.22106 1.17438 0.81410 0.75531 0.52274 0.92580 0.92508 0.77135 0.07449 0.03826 0.23508 1.17438 0.81410 0.75512 0.52294 0.91408 0.93748 0.77092 -0.01428 0.13920 0.22318 1.17439 0.81411 0.75657 0.52365 0.92805 0.92389 0.76615 0.02655 0.11264 0.22198 1.17436 0.81402 0.75246 0.54600 0.92868 0.82264 0.87726 0.11788 0.21998 0.21253 1.17435 0.81399 0.75292 0.54747 0.93226 0.82630 0.87147 0.05757 0.20301 0.18854 1.17438 0.81414 0.75533 0.51903 0.93509 0.91326 0.77568 0.14348 -0.00611 0.22381 1.17439 0.81412 0.75651 0.50780 0.92519 0.81959 0.87574 0.02379 0.19399 0.13149 1.17439 0.81411 0.75611 0.50993 0.92650 0.81767 0.87740 0.00933 0.19003 0.15637 1.17439 0.81414 0.75663 0.51926 0.94479 0.81163 0.86229 0.15047 0.14437 0.06201 0.51154 0.23700 0.51046 0.23995 0.51126 0.20619 0.51289 0.19697 0.51023 0.20579 0.51120 0.20800 0.51917 0.24949 0.51947 0.24823 0.51845 0.25017 0.51860 0.25077 0.51974 0.24715 0.51923 0.23635 0.51581 0.22889 0.51937 0.24803 0.51875 0.24716 0.51872 0.24564 0.51863 0.24571</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5582 1.2575 -0.0530</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8510</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.9509 -148.7222 -155.9354</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3840 -2.1192 3.6973</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.5853 -2.1861 -9.3992 -0.3840 -2.1192 3.6973</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.6134 -24.5558 -32.6758 7.3173 41.4293 8.3092 10.2934 12.1358 -18.4606 30.1590</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9889.3607 -4695.8168 -623.4341 -109.0313 229.7732 -288.6213 -262.8484 516.4659 -453.1903 -2525.8326 -2025.2827 -943.3665 -66.6987 222.5370 27.1680</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="1.402464"
                                 y3="0.512023"
                                 z3="0.080055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.625714"
                                 y3="-2.158273"
                                 z3="-0.048469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.076387"
                                 y3="2.243033"
                                 z3="0.515588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.228963"
                                 y3="0.162175"
                                 z3="0.289594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.315773"
                                 y3="-1.223953"
                                 z3="-0.066212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.099218"
                                 y3="0.091225"
                                 z3="0.101662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.813634"
                                 y3="-1.20704"
                                 z3="0.046638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.088442"
                                 y3="0.997561"
                                 z3="0.325626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.488357"
                                 y3="-2.4300"
                                 z3="-0.310969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.588412"
                                 y3="0.600165"
                                 z3="0.460916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.756495"
                                 y3="1.984117"
                                 z3="0.220077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.128217"
                                 y3="-3.7055"
                                 z3="-0.501415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.915948"
                                 y3="-2.356102"
                                 z3="-0.366618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.509317"
                                 y3="-0.20999"
                                 z3="1.171241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.00174"
                                 y3="1.844194"
                                 z3="-0.078514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.256359"
                                 y3="2.072469"
                                 z3="0.117496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.653356"
                                 y3="-4.853791"
                                 z3="-0.73659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.687203"
                                 y3="-3.510998"
                                 z3="-0.602461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.841999"
                                 y3="0.225616"
                                 z3="1.329256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.333374"
                                 y3="2.274365"
                                 z3="0.101031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.064206"
                                 y3="-4.767264"
                                 z3="-0.789234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.058807"
                                 y3="2.045337"
                                 z3="1.285994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.884189"
                                 y3="2.182174"
                                 z3="-1.149227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.260478"
                                 y3="1.468078"
                                 z3="0.800352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.465833"
                                 y3="2.125715"
                                 z3="1.191657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.290686"
                                 y3="2.261142"
                                 z3="-1.247265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.083988"
                                 y3="2.233689"
                                 z3="-0.076116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.37165"
                                 y3="2.334246"
                                 z3="1.191747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.239443"
                                 y3="2.531673"
                                 z3="-0.585512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.217313"
                                 y3="-3.783388"
                                 z3="-0.463985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.411578"
                                 y3="-1.39364"
                                 z3="-0.223297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.190911"
                                 y3="-1.171004"
                                 z3="1.580682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.288368"
                                 y3="2.471432"
                                 z3="-0.6181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.15804"
                                 y3="-5.820587"
                                 z3="-0.880459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.779413"
                                 y3="-3.429811"
                                 z3="-0.639975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.551751"
                                 y3="-0.407226"
                                 z3="1.873018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.645901"
                                 y3="3.239387"
                                 z3="-0.312518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.667956"
                                 y3="-5.663157"
                                 z3="-0.97261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.579867"
                                 y3="1.959251"
                                 z3="2.268799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.270013"
                                 y3="2.202733"
                                 z3="-2.057584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.29488"
                                 y3="1.80356"
                                 z3="0.931613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.077282"
                                 y3="2.106196"
                                 z3="2.100345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.766779"
                                 y3="2.34725"
                                 z3="-2.230066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.175244"
                                 y3="2.298722"
                                 z3="-0.150787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                        </bondArray>
                        <formula concise="C23H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">338.25099999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H17NO3/c25-22-20(18-12-6-2-7-13-18)21(27-16-17-10-4-1-5-11-17)23(26)24(22)19-14-8-3-9-15-19/h1-15H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,21,24,25,26,17,18,19,20,22,23,12,13,14,15,11,16,9,10,5,6,7,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:44OO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s4s5;s3s4s6;s5;s4;s1;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17s18;s16;s16;s19s20;s22;s23;s25s26;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 4.834586 0.000000 3.054633 4.700008 0.000000 3.654252 2.378272 2.389451 0.000000 2.446905 2.491806 3.596806 2.389193 0.000000 1.369667 3.536670 2.486696 2.336831 1.389277 0.000000 3.646859 1.254339 3.558995 1.451301 1.502201 2.312471 0.000000 2.549640 3.530219 1.259932 1.414199 2.384466 1.510676 2.337521 0.000000 3.105478 3.136906 4.996885 3.803140 1.470062 2.584235 2.631098 3.826189 0.000000 5.006163 2.965677 3.002046 1.438502 3.783575 3.739880 2.566603 2.534972 5.137875 0.000000 1.520528 6.036164 2.859997 4.382714 3.829878 2.518656 4.791595 3.012988 4.623269 5.526424 0.000000 4.524223 2.972636 6.108876 4.471883 2.526393 3.851045 3.063217 4.870813 1.429452 5.606941 6.036923 0.000000 2.947766 4.557088 5.557373 4.894141 2.520434 3.083699 3.924399 4.555504 1.430586 6.302564 4.382595 2.453092 0.000000 6.054845 2.971777 4.269920 2.473019 4.488343 4.740604 3.086348 3.725001 5.665875 1.417384 6.706655 5.848966 6.946570 0.000000 5.568235 4.232505 3.011598 2.471322 4.795834 4.463544 3.756793 3.060625 6.203527 1.417545 5.767669 6.781013 7.262542 2.457477 0.000000 2.423494 7.247449 4.354338 5.810990 4.864183 3.727347 6.038628 4.480629 5.302608 7.009744 1.505962 6.724830 4.652237 8.162459 7.264333 0.000000 5.479054 4.300189 7.411132 5.875435 3.816327 5.046080 4.471944 6.196813 2.466403 7.012293 6.992075 1.408806 2.823025 7.201243 8.183275 7.448367 0.000000 4.277976 5.510341 6.965882 6.201342 3.812611 4.491042 5.097753 5.953482 2.467478 7.577320 5.633744 2.823939 1.408631 8.113727 8.584553 5.658390 2.440824 0.000000 7.356954 4.233856 5.238614 3.760179 5.881135 6.068204 4.463780 4.919296 7.058048 2.443962 7.877799 7.173028 8.350269 1.410944 2.826334 9.362657 8.500455 9.510052 0.000000 6.962600 5.196350 4.277240 3.759558 6.119029 5.854841 4.950930 4.438482 7.496222 2.444863 7.096807 7.950811 8.614673 2.827798 1.410863 8.592122 9.346291 9.914383 2.442254 0.000000 5.391144 5.417649 7.791671 6.625295 4.329217 5.315993 5.330246 6.664481 2.859168 7.894572 6.833340 2.452937 2.452404 8.235497 9.000678 7.001809 1.414481 1.414643 9.587748 10.251893 0.000000 3.295679 8.008367 5.196424 6.638913 5.626159 4.571601 6.826384 5.339879 5.943656 7.826189 2.537827 7.334721 5.166781 8.860723 8.177699 1.417761 7.955244 6.026642 10.066737 9.469406 7.395710 0.000000 3.234114 7.901265 5.232841 6.597062 5.514916 4.501421 6.736620 5.320296 5.788480 7.806093 2.537972 7.154283 5.008232 9.030945 7.965459 1.418023 7.753280 5.843281 10.225934 9.302425 7.192817 2.445305 0.000000 7.755871 5.204078 5.249423 4.268415 6.583120 6.544435 5.243926 5.215046 7.872536 2.829916 8.054494 8.128046 9.101654 2.453576 2.452706 9.560427 9.493646 10.335379 1.413710 1.413743 10.521722 10.346821 10.354953 0.000000 4.511168 9.239243 6.578106 7.992440 6.799226 5.841900 8.087581 6.706807 6.912865 9.210898 3.837083 8.256087 5.925925 10.244977 9.556544 2.457322 8.694342 6.535455 11.467187 10.855157 7.937768 1.412474 2.825690 11.751254 0.000000 4.465363 9.145367 6.606632 7.956929 6.706203 5.786146 8.010857 6.690582 6.778336 9.193210 3.836709 8.094543 5.786479 10.392099 9.374913 2.456960 8.508108 6.364864 11.606829 10.709282 7.747158 2.825155 1.412119 11.758021 2.448951 0.000000 4.990511 9.754436 7.184788 8.574968 7.274086 6.359185 8.615458 7.289250 7.288089 9.824059 4.344792 8.605019 6.206700 10.942833 10.093247 2.838831 8.953233 6.694521 12.175245 11.418809 8.104352 2.447893 2.448130 12.399202 1.414575 1.414805 0.000000 2.134785 6.140016 2.541337 4.300720 4.134082 2.799735 4.898777 2.930690 5.073106 5.305033 1.102197 6.449414 4.972336 6.407756 5.543197 2.185102 7.476785 6.254338 7.516779 6.793423 7.405091 2.704286 3.437460 7.691087 4.099490 4.616596 4.880955 0.000000 2.132730 6.101102 2.580466 4.290708 4.097937 2.779947 4.868148 2.933039 5.025704 5.304142 1.102784 6.385914 4.939222 6.606901 5.310336 2.184729 7.410223 6.213707 7.689672 6.613583 7.348211 3.418753 2.726647 7.700692 4.602772 4.113839 4.880359 1.793071 0.000000 5.060609 2.190261 6.107141 4.142316 2.742573 4.131081 2.693307 4.847429 2.182746 5.068835 6.524997 1.092519 3.444409 5.126443 6.290572 7.392085 2.172436 3.916455 6.377738 7.345582 3.441245 8.054433 7.879264 7.389854 9.073207 8.916497 9.469142 6.846139 6.777197 0.000000 2.177587 5.097994 5.092861 4.921203 2.737136 2.767206 4.237936 4.274260 2.186437 6.359504 3.469143 3.445665 1.092027 7.158530 7.185762 3.583811 3.915030 2.168626 8.553007 8.575764 3.438356 4.100961 3.976477 9.189224 4.869952 4.763949 5.163892 4.120793 4.112563 4.351744 0.000000 6.030780 2.465496 4.742397 2.700651 4.210909 4.710194 2.829494 3.987876 5.201823 2.180348 6.868601 5.221521 6.518448 1.092050 3.446758 8.253658 6.511497 7.586180 2.177121 3.919842 7.594476 8.859432 9.159882 3.443367 10.211386 10.472707 10.950364 6.586360 6.920329 4.455052 6.848121 0.000000 5.131335 4.711450 2.496052 2.697946 4.774596 4.202283 4.018441 2.811154 6.195322 2.180813 5.137183 6.939356 7.103043 3.447098 1.092465 6.598009 8.319262 8.455599 3.918790 2.176703 9.004335 7.601849 7.198009 3.442697 8.945992 8.604663 9.391024 5.001013 4.528329 6.590583 6.898117 4.349318 0.000000 6.524809 4.674830 8.276153 6.546773 4.692179 5.993124 5.102139 7.035304 3.453912 7.553889 8.042365 2.167766 3.918792 7.581061 8.757611 8.537905 1.095778 3.436299 8.799993 9.830931 2.179743 9.043354 8.831795 9.856324 9.778039 9.580864 10.031709 8.501070 8.427139 2.493036 5.010804 6.825629 8.983548 0.000000 4.659011 6.556855 7.556141 7.061660 4.686744 5.146995 6.057584 6.650565 3.455274 8.469800 5.843159 3.919793 2.167966 9.074734 9.416831 5.578748 3.436464 1.095866 10.479102 10.776345 2.180136 5.810737 5.636017 11.263359 6.087919 5.919434 6.140378 6.509753 6.480255 5.012311 2.488089 8.576689 9.207533 4.346031 0.000000 8.205442 4.708720 6.232664 4.638744 6.581419 6.900837 5.140537 5.849410 7.643594 3.433692 8.802141 7.601206 8.973072 2.168624 3.921725 10.267900 8.859772 10.055828 1.095407 3.437341 10.016598 10.906127 11.169056 2.179958 12.300503 12.533941 13.055094 8.411902 8.682408 6.731737 9.257905 2.498477 5.014181 9.050271 11.053692 0.000000 7.567831 6.190798 4.749625 4.637589 6.956459 6.564210 5.880983 5.118930 8.352908 3.434669 7.526940 8.871977 9.407124 3.923208 2.169005 8.988706 10.264502 10.728111 3.437541 1.095428 11.125622 9.907691 9.624988 2.180302 11.268249 11.019965 11.775297 7.233817 6.927001 8.303896 9.294937 5.015252 2.498219 10.774572 11.550842 4.346828 0.000000 6.390808 6.415698 8.873707 7.714108 5.425010 6.392604 6.401601 7.756359 3.954962 8.968073 7.793206 3.445726 3.445193 9.265332 10.081893 7.834185 2.183893 2.183843 10.601677 11.321583 1.095794 8.152094 7.941009 11.563513 8.554455 8.351567 8.650616 8.385899 8.327408 4.345980 4.342347 8.587362 10.088359 2.516536 2.516708 10.987511 12.198820 0.000000 3.409715 7.799550 4.983471 6.394470 5.546266 4.505654 6.637262 5.147220 5.956355 7.516634 2.742730 7.315284 5.323187 8.446606 7.937499 2.178435 8.000898 6.242163 9.625995 9.178474 7.542864 1.096676 3.438779 9.961424 2.178259 3.921829 3.441593 2.485334 3.735284 7.966112 4.337893 8.405771 7.467875 9.063807 6.127216 10.411847 9.665233 8.333032 0.000000 3.303898 7.603587 5.051142 6.317584 5.344680 4.378899 6.472849 5.111581 5.678952 7.479912 2.743405 6.991198 5.047359 8.761537 7.544778 2.179020 7.641103 5.924844 9.920103 8.870346 7.186344 3.438965 1.096699 9.976862 3.922388 2.177876 3.441748 3.765532 2.529509 7.649137 4.127398 8.960161 6.719872 8.685831 5.830493 10.896265 9.144038 7.963157 4.344293 0.000000 8.833856 6.201435 6.247870 5.363754 7.672641 7.635025 6.315928 6.287824 8.946833 3.925254 9.081095 9.152288 10.189581 3.445456 3.444819 10.586017 10.501318 11.412269 2.181489 2.181520 11.564149 11.361789 11.377383 1.095339 12.767428 12.780977 13.423660 8.686659 8.698649 8.372485 10.284514 4.347867 4.347391 10.814677 12.349009 2.515166 2.515669 12.595079 10.957757 10.986884 0.000000 5.336374 9.926996 7.328380 8.720765 7.526952 6.617559 8.801239 7.465005 7.591284 9.918745 4.713758 8.891186 6.581391 10.876766 10.315171 3.448251 9.268689 7.095820 12.091336 11.585707 8.467520 2.177410 3.921115 12.422459 1.095429 3.442271 2.180202 4.797971 5.549734 9.719779 5.575442 10.791009 9.759033 10.332304 6.590670 12.878721 12.022439 9.023824 2.507399 5.017813 13.426550 0.000000 5.268013 9.772054 7.374171 8.663436 7.377885 6.530532 8.676348 7.439575 7.373384 9.890060 4.713538 8.624094 6.357897 11.122343 10.015298 3.448008 8.957263 6.815567 12.326144 11.342518 8.148702 3.920587 2.177064 12.434278 3.442069 1.095435 2.180143 5.570110 4.820305 9.459456 5.410985 11.227444 9.198344 9.999647 6.312879 13.272853 11.606987 8.680468 5.017261 2.506885 13.449861 4.348216 0.000000 6.047361 10.767268 8.278682 9.653905 8.278389 7.416665 9.650351 8.379051 8.191516 10.914009 5.440529 9.461193 7.026675 12.023742 11.186456 3.934568 9.697249 7.355227 13.264121 12.511177 8.744054 3.441035 3.441150 13.494934 2.180407 2.180651 1.095739 5.956959 5.956256 10.369434 6.027546 12.009432 10.475466 10.756243 6.677355 14.136773 12.856623 9.185998 4.346995 4.346943 14.518997 2.512007 2.511879 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2491924 0.1132753 0.0809857</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= 284 284 285 285 287 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 19306 NPrTT= 100299 LenC2= 15613 LenP2D= 47862.</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= 304 RedAO= T EigKep= 7.26D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 283 284 285 285 285 MxSgAt= 44 MxSgA2= 44.</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">-1165.05565722430</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.18313087382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127473649522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.36240173212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179270858294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.48119971372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.881202018393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.47360833141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.992408617686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.53477987147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061171540056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.54089330978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006113438311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.54225412046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001360810681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.54235648103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102360568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.54237642178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019940757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.54244043160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064009817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.54245408997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013658370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.54244837066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005719307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.54245478606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006415401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.54245511638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000330318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.54245512270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.54245512298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.54245512300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.54245512301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1165.54245512</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.161054745279e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.159959374746e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.611016987085e+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=      299534 IEndB=      299534 NGot=   939524096 MDV=   939333923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333923 LenY=   939241066</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">1.00646117e+00 4.94749027e-01 -2.08669799e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 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 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">0.008690057 0.005926504 0.000198851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047904754 -0.064908620 -0.008401522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001085017 0.077811435 0.013671694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002285338 0.004350428 0.000897447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009685015 -0.016313966 -0.002116110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026484394 0.000311207 0.002635004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048000466 0.076659778 0.009296209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000120289 -0.087471141 -0.014942731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005831936 0.010758995 0.002430261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018062509 -0.007084684 -0.002807580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005841712 0.001781642 -0.000187694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012740816 -0.006257580 -0.003039398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013142461 0.006226422 0.002772299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001138594 -0.011232105 0.003528696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006171780 0.008412231 -0.004411344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007602393 0.007757233 0.005236564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004372299 -0.007743805 -0.002544599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008694768 0.002898555 0.001761419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006869416 -0.005811582 0.002391049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002435197 0.008819455 -0.000935076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005414899 -0.009971468 -0.002558483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002920068 0.002415493 0.002686839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002742711 -0.003619322 -0.006511780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010756745 0.003140647 0.001581256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007085434 0.006122719 0.006906679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003122624 -0.005575952 -0.007937748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011024296 0.001604436 0.000228345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003107984 0.003545731 -0.002685926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000101800 0.001043495 0.002222130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001001484 0.000738774 0.000364967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000701216 -0.001385183 -0.000374127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007961 0.002366343 -0.000107572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000566653 -0.001214384 0.000154508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002015867 -0.003563708 -0.001290069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004632997 0.000300718 0.000607946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002338051 -0.002548025 0.001155035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000719132 0.003667592 -0.000650065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003092559 -0.004431020 -0.001098741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003057962 0.001962449 0.003437264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001418904 -0.001486929 -0.001786966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004975443 0.001610145 0.000739214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002481721 0.002109711 0.002866573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002100740 -0.001978166 -0.003156803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004521680 0.000255502 -0.000225918</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.087471141</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015790115</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">-1165.55783273945</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56085107362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003018334173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56085628354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005209920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56083742455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018858990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56086330158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025877025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56115530167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000292000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56116499488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009693217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56116235512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002639762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56116510531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002750189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56116522179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56116522900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56116522916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56116522922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56116522924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-1165.56116523</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.159753193057e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.093809006722e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.578839717897e+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=      299534 IEndB=      299534 NGot=   939524096 MDV=   939333923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333923 LenY=   939241066</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="304">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="304">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="304">-18.826048 -18.779938 -18.774927 -14.065130 -10.038095 -10.033879 -9.996918 -9.972295 -9.958653 -9.940803 -9.930619 -9.926853 -9.921995 -9.921971 -9.921855 -9.920670 -9.920633 -9.910722 -9.910206 -9.910049 -9.909727 -9.908762 -9.907663 -9.905277 -9.904578 -9.902106 -9.900590 -1.005741 -0.988051 -0.976453 -0.895449 -0.797761 -0.791091 -0.777850 -0.752766 -0.719575 -0.695325 -0.689286 -0.680909 -0.673117 -0.665814 -0.643441 -0.619749 -0.583181 -0.568970 -0.561634 -0.549332 -0.546160 -0.542076 -0.524084 -0.512820 -0.482643 -0.474063 -0.466550 -0.460096 -0.449987 -0.441698 -0.433232 -0.425802 -0.421973 -0.404768 -0.404524 -0.394008 -0.392699 -0.390347 -0.386818 -0.385664 -0.377303 -0.375637 -0.374828 -0.366814 -0.361910 -0.343598 -0.338010 -0.333190 -0.330096 -0.324054 -0.321261 -0.316539 -0.311605 -0.311205 -0.307977 -0.294839 -0.273630 -0.259411 -0.249703 -0.240685 -0.239243 -0.228384 -0.226597 -0.225018 -0.221069 -0.195026 -0.130999 -0.065011 -0.054887 -0.051948 -0.041352 -0.039168 -0.035023 0.007281 0.031462 0.041516 0.076499 0.085857 0.087295 0.091357 0.097726 0.104308 0.114592 0.118237 0.119710 0.127654 0.129545 0.132131 0.134048 0.137754 0.140272 0.140365 0.144349 0.153430 0.154387 0.159401 0.165465 0.172372 0.173527 0.177048 0.190776 0.200099 0.206501 0.208759 0.216504 0.223199 0.223799 0.227921 0.228838 0.236615 0.242280 0.249253 0.261277 0.263934 0.267011 0.273386 0.274871 0.280860 0.283091 0.285644 0.288542 0.289313 0.291317 0.309972 0.311672 0.313248 0.316321 0.325734 0.326431 0.329886 0.330720 0.338813 0.343614 0.348230 0.349007 0.355219 0.359790 0.363774 0.367089 0.368300 0.372429 0.374834 0.377260 0.380162 0.387105 0.388493 0.391890 0.394958 0.396937 0.399045 0.406161 0.407942 0.412220 0.418176 0.421759 0.425696 0.431830 0.436979 0.438585 0.440154 0.452978 0.455962 0.459440 0.472792 0.480518 0.485747 0.490707 0.493993 0.502065 0.505602 0.514929 0.520689 0.526473 0.543326 0.562582 0.573146 0.592840 0.598686 0.601585 0.607233 0.610258 0.619432 0.624879 0.631331 0.633860 0.636669 0.653089 0.658990 0.665522 0.669086 0.675366 0.700864 0.710312 0.720596 0.726693 0.741164 0.768728 0.775993 0.786901 0.821496 0.837787 0.853214 0.859207 0.881574 0.893019 0.903775 0.910870 0.913081 0.920732 0.926347 0.931754 0.937492 0.957777 0.963250 0.973768 0.976057 0.987788 1.004262 1.020257 1.028183 1.030786 1.044909 1.054675 1.089613 1.095428 1.106563 1.116461 1.119749 1.126859 1.149655 1.153379 1.160249 1.183195 1.189924 1.221286 1.247141 1.256046 1.263435 1.291868 1.321608 1.335185 1.361490 1.427098 1.451809 1.480596 1.495565 1.511046 1.690150 1.729382 1.816204 22.252296 22.314962 22.335331 22.459157 22.504796 22.525685 22.536416 22.538592 22.551756 22.554408 22.570252 22.592186 22.603986 22.628770 22.651058 22.653869 22.670588 22.674351 22.693124 22.758086 22.764362 22.767828 22.788330 31.517578 41.520200 41.529861 41.569839</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="304">29.115852 29.116667 29.116457 22.043789 15.955290 15.955525 15.953272 15.957668 15.956985 15.952083 15.954485 15.954784 15.955979 15.954917 15.955033 15.955922 15.956073 15.954503 15.955732 15.954919 15.955462 15.956214 15.955893 15.955450 15.955440 15.954034 15.953999 2.417478 2.537904 2.684141 2.191927 1.526476 1.526716 1.506898 1.622699 1.610828 1.626448 1.608159 1.612397 1.613050 1.760897 1.711701 1.968380 1.650187 1.593402 1.431196 1.500544 1.553855 1.500638 1.590672 1.478087 1.279940 1.282965 1.396717 1.347019 1.229649 1.362572 1.266169 1.480753 1.526318 1.738051 1.656899 1.479716 1.384797 1.355091 1.701304 1.403716 1.538141 1.277973 1.572176 1.484852 1.668086 1.236623 1.110559 1.701464 1.185968 1.441540 1.356460 1.533591 1.402129 1.373137 1.546458 1.623173 1.744488 1.505165 1.969805 1.141318 1.418426 1.906577 1.870116 1.148306 1.477428 1.563855 2.067190 1.591890 1.621818 1.386499 1.576425 1.422578 1.380354 2.212556 2.146772 1.887602 1.386491 1.366796 1.616509 1.741463 1.577360 1.267920 1.707571 1.748519 1.483950 1.210065 1.323989 1.200768 1.704775 1.379572 1.417844 1.351524 1.447516 1.489923 1.608660 1.373903 1.472511 1.889742 1.772999 1.676576 1.514872 1.490083 1.812026 0.927815 1.248192 1.571038 1.179657 1.154660 1.217641 1.362366 1.639294 1.237734 1.519429 1.659840 1.292142 1.331619 1.455851 1.322755 1.543368 1.537469 1.394795 1.588369 1.665701 1.581101 1.547834 1.478538 1.702349 1.346050 1.671842 1.673510 1.450800 1.494874 1.652548 1.825471 1.851130 1.731318 1.804291 1.480112 1.727110 1.707261 1.561986 1.630036 1.515851 2.175944 1.755952 1.589230 1.784815 1.816917 1.899611 1.617379 1.736247 1.866785 1.850317 1.982048 2.041721 2.128257 2.255637 2.316771 1.934538 2.017944 1.833319 2.135596 1.878628 2.042918 1.809507 1.995118 1.661420 2.384719 2.048680 1.607008 2.436401 2.440827 2.377746 1.865303 2.118669 2.293036 2.097550 2.277666 2.542242 2.732961 2.067306 2.449142 3.302279 2.325313 2.263460 2.638288 1.826548 2.368401 2.004572 2.033739 2.367901 2.886995 2.377409 2.550910 2.593639 2.546645 2.533062 2.361231 2.571067 2.382884 2.591208 2.732270 2.606268 2.771418 2.875320 2.922034 2.844988 2.928126 2.816727 2.882968 2.973393 2.800054 2.973520 2.810224 2.920898 2.973891 2.890589 2.877535 3.063476 3.008744 2.984110 3.081951 2.974550 2.876114 2.721366 2.657957 2.969810 2.770572 2.787549 2.835907 2.598245 2.781989 2.857664 2.624481 3.071314 2.682835 2.727713 3.092547 2.675994 2.696569 2.906905 2.903559 3.038251 3.763962 2.954540 3.310651 3.045680 5.189326 5.087048 5.376696 57.411075 57.407255 57.408760 57.406602 57.407590 57.407309 57.408031 57.406642 57.401285 57.406198 57.403461 57.400762 57.400044 57.392203 57.387559 57.395071 57.397724 57.399912 57.397705 57.395421 57.382516 57.381605 57.380090 80.072813 105.843153 105.843074 105.839474</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.159753193057D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT20687.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-23T12:13:19.000+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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O 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 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="44">-0.235555 -0.168772 -0.176605 -0.373887 -0.002966 0.074259 0.115796 0.107244 0.376920 0.456806 -0.404175 -0.376209 -0.384206 -0.357051 -0.358001 0.475836 -0.251765 -0.254778 -0.236583 -0.237125 -0.247981 -0.465802 -0.367888 -0.248085 -0.222598 -0.231834 -0.239984 0.251458 0.249589 0.282552 0.290136 0.283988 0.280802 0.231346 0.232305 0.231379 0.230627 0.233108 0.244425 0.255297 0.232598 0.234086 0.235637 0.235658</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        y3="2.26114244"
                        z3="-1.24726496"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.08398843"
                        y3="2.23368885"
                        z3="-0.07611565"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.37165019"
                        y3="2.33424637"
                        z3="1.19174659"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.23944302"
                        y3="2.53167255"
                        z3="-0.58551237"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.21731311"
                        y3="-3.78338771"
                        z3="-0.46398458"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.41157757"
                        y3="-1.39363983"
                        z3="-0.22329718"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.19091083"
                        y3="-1.17100428"
                        z3="1.58068209"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.28836756"
                        y3="2.47143173"
                        z3="-0.61810002"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.15803977"
                        y3="-5.82058683"
                        z3="-0.88045924"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.77941292"
                        y3="-3.42981098"
                        z3="-0.63997531"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.55175119"
                        y3="-0.40722599"
                        z3="1.87301831"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.6459007"
                        y3="3.23938662"
                        z3="-0.31251758"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.66795556"
                        y3="-5.66315692"
                        z3="-0.97261033"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.57986734"
                        y3="1.95925076"
                        z3="2.26879862"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.27001347"
                        y3="2.20273287"
                        z3="-2.05758434"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.29488041"
                        y3="1.80356004"
                        z3="0.93161255"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.07728212"
                        y3="2.10619598"
                        z3="2.10034459"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.76677858"
                        y3="2.34724998"
                        z3="-2.23006648"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.17524415"
                        y3="2.29872211"
                        z3="-0.15078679"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">338.25099999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H17NO3/c25-22-20(18-12-6-2-7-13-18)21(27-16-17-10-4-1-5-11-17)23(26)24(22)19-14-8-3-9-15-19/h1-15H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,21,24,25,26,17,18,19,20,22,23,12,13,14,15,11,16,9,10,5,6,7,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:44OO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s4s5;s3s4s6;s5;s4;s1;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17s18;s16;s16;s19s20;s22;s23;s25s26;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257070</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Feb-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">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H17NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.40246"
                        y3="0.51202"
                        z3="0.08006"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.62571"
                        y3="-2.15827"
                        z3="-0.04847"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.07639"
                        y3="2.24303"
                        z3="0.51559"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.22896"
                        y3="0.16218"
                        z3="0.28959"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.31577"
                        y3="-1.22395"
                        z3="-0.06621"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.09922"
                        y3="0.09123"
                        z3="0.10166"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.81363"
                        y3="-1.20704"
                        z3="0.04664"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.08844"
                        y3="0.99756"
                        z3="0.32563"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.48836"
                        y3="-2.4300"
                        z3="-0.31097"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.58841"
                        y3="0.60017"
                        z3="0.46092"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.7565"
                        y3="1.98412"
                        z3="0.22008"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.12822"
                        y3="-3.7055"
                        z3="-0.50142"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.91595"
                        y3="-2.3561"
                        z3="-0.36662"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.50932"
                        y3="-0.20999"
                        z3="1.17124"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.00174"
                        y3="1.84419"
                        z3="-0.07851"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.25636"
                        y3="2.07247"
                        z3="0.1175"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.65336"
                        y3="-4.85379"
                        z3="-0.73659"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.6872"
                        y3="-3.5110"
                        z3="-0.60246"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.8420"
                        y3="0.22562"
                        z3="1.32926"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.33337"
                        y3="2.27436"
                        z3="0.10103"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.06421"
                        y3="-4.76726"
                        z3="-0.78923"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.05881"
                        y3="2.04534"
                        z3="1.28599"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.88419"
                        y3="2.18217"
                        z3="-1.14923"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.26048"
                        y3="1.46808"
                        z3="0.80035"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.46583"
                        y3="2.12572"
                        z3="1.19166"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.29069"
                        y3="2.26114"
                        z3="-1.24727"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.08399"
                        y3="2.23369"
                        z3="-0.07612"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.37165"
                        y3="2.33425"
                        z3="1.19175"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.23944"
                        y3="2.53167"
                        z3="-0.58551"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.21731"
                        y3="-3.78339"
                        z3="-0.46399"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.41158"
                        y3="-1.39364"
                        z3="-0.2233"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.19091"
                        y3="-1.1710"
                        z3="1.58068"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.28837"
                        y3="2.47143"
                        z3="-0.6181"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.15804"
                        y3="-5.82059"
                        z3="-0.88046"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.77941"
                        y3="-3.42981"
                        z3="-0.63998"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.55175"
                        y3="-0.40723"
                        z3="1.87302"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.6459"
                        y3="3.23939"
                        z3="-0.31252"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.66796"
                        y3="-5.66316"
                        z3="-0.97261"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.57987"
                        y3="1.95925"
                        z3="2.2688"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.27001"
                        y3="2.20273"
                        z3="-2.05758"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.29488"
                        y3="1.80356"
                        z3="0.93161"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.07728"
                        y3="2.1062"
                        z3="2.10034"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.76678"
                        y3="2.34725"
                        z3="-2.23007"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.17524"
                        y3="2.29872"
                        z3="-0.15079"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
               </bondArray>
               <formula concise="C23H17NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">338.25099999999975</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/C23H17NO3/c25-22-20(18-12-6-2-7-13-18)21(27-16-17-10-4-1-5-11-17)23(26)24(22)19-14-8-3-9-15-19/h1-15H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,21,24,25,26,17,18,19,20,22,23,12,13,14,15,11,16,9,10,5,6,7,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:44OO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s4s5;s3s4s6;s5;s4;s1;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17s18;s16;s16;s19s20;s22;s23;s25s26;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;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-23473.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=000257070-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">000257070</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 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 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="44">15.9949146 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 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="44">0 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 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="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000200 0.000054 0.071436 0.026045</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">-7.430064e-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">2189.6549291696</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">716</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">304</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="1.402464"
                                 y3="0.512023"
                                 z3="0.080055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.625714"
                                 y3="-2.158273"
                                 z3="-0.048469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.076387"
                                 y3="2.243033"
                                 z3="0.515588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.228963"
                                 y3="0.162175"
                                 z3="0.289594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.315773"
                                 y3="-1.223953"
                                 z3="-0.066212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.099218"
                                 y3="0.091225"
                                 z3="0.101662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.813634"
                                 y3="-1.20704"
                                 z3="0.046638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.088442"
                                 y3="0.997561"
                                 z3="0.325626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.488357"
                                 y3="-2.4300"
                                 z3="-0.310969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.588412"
                                 y3="0.600165"
                                 z3="0.460916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.756495"
                                 y3="1.984117"
                                 z3="0.220077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.128217"
                                 y3="-3.7055"
                                 z3="-0.501415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.915948"
                                 y3="-2.356102"
                                 z3="-0.366618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.509317"
                                 y3="-0.20999"
                                 z3="1.171241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.00174"
                                 y3="1.844194"
                                 z3="-0.078514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.256359"
                                 y3="2.072469"
                                 z3="0.117496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.653356"
                                 y3="-4.853791"
                                 z3="-0.73659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.687203"
                                 y3="-3.510998"
                                 z3="-0.602461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.841999"
                                 y3="0.225616"
                                 z3="1.329256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.333374"
                                 y3="2.274365"
                                 z3="0.101031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.064206"
                                 y3="-4.767264"
                                 z3="-0.789234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.058807"
                                 y3="2.045337"
                                 z3="1.285994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.884189"
                                 y3="2.182174"
                                 z3="-1.149227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.260478"
                                 y3="1.468078"
                                 z3="0.800352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.465833"
                                 y3="2.125715"
                                 z3="1.191657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.290686"
                                 y3="2.261142"
                                 z3="-1.247265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.083988"
                                 y3="2.233689"
                                 z3="-0.076116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.37165"
                                 y3="2.334246"
                                 z3="1.191747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.239443"
                                 y3="2.531673"
                                 z3="-0.585512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.217313"
                                 y3="-3.783388"
                                 z3="-0.463985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.411578"
                                 y3="-1.39364"
                                 z3="-0.223297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.190911"
                                 y3="-1.171004"
                                 z3="1.580682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.288368"
                                 y3="2.471432"
                                 z3="-0.6181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.15804"
                                 y3="-5.820587"
                                 z3="-0.880459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.779413"
                                 y3="-3.429811"
                                 z3="-0.639975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.551751"
                                 y3="-0.407226"
                                 z3="1.873018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.645901"
                                 y3="3.239387"
                                 z3="-0.312518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.667956"
                                 y3="-5.663157"
                                 z3="-0.97261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.579867"
                                 y3="1.959251"
                                 z3="2.268799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.270013"
                                 y3="2.202733"
                                 z3="-2.057584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.29488"
                                 y3="1.80356"
                                 z3="0.931613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.077282"
                                 y3="2.106196"
                                 z3="2.100345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.766779"
                                 y3="2.34725"
                                 z3="-2.230066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.175244"
                                 y3="2.298722"
                                 z3="-0.150787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                        </bondArray>
                        <formula concise="C23H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">338.25099999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H17NO3/c25-22-20(18-12-6-2-7-13-18)21(27-16-17-10-4-1-5-11-17)23(26)24(22)19-14-8-3-9-15-19/h1-15H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,21,24,25,26,17,18,19,20,22,23,12,13,14,15,11,16,9,10,5,6,7,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:44OO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s4s5;s3s4s6;s5;s4;s1;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17s18;s16;s16;s19s20;s22;s23;s25s26;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 4.834586 0.000000 3.054634 4.700007 0.000000 3.654253 2.378272 2.389451 0.000000 2.446905 2.491806 3.596806 2.389193 0.000000 1.369667 3.536670 2.486697 2.336831 1.389278 0.000000 3.646859 1.254338 3.558996 1.451301 1.502201 2.312471 0.000000 2.549640 3.530218 1.259933 1.414198 2.384466 1.510676 2.337521 0.000000 3.105478 3.136906 4.996885 3.803140 1.470061 2.584235 2.631098 3.826189 0.000000 5.006163 2.965677 3.002045 1.438502 3.783575 3.739879 2.566603 2.534971 5.137874 0.000000 1.520528 6.036163 2.859997 4.382714 3.829878 2.518656 4.791595 3.012989 4.623269 5.526424 0.000000 4.524223 2.972636 6.108876 4.471883 2.526392 3.851045 3.063216 4.870812 1.429452 5.606940 6.036922 0.000000 2.947766 4.557088 5.557373 4.894141 2.520433 3.083700 3.924399 4.555504 1.430585 6.302563 4.382595 2.453091 0.000000 6.054845 2.971777 4.269919 2.473019 4.488343 4.740604 3.086349 3.725001 5.665875 1.417384 6.706655 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10.756242 6.677355 14.136772 12.856623 9.185998 4.346996 4.346944 14.518997 2.512008 2.511878 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H17NO3</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="-1.399851"
                                 y3="-0.473259"
                                 z3="0.047712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.732746"
                                 y3="2.032808"
                                 z3="-0.072651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.017212"
                                 y3="-2.341016"
                                 z3="0.056486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.249741"
                                 y3="-0.29473"
                                 z3="0.001199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.385195"
                                 y3="1.199029"
                                 z3="-0.018682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.079711"
                                 y3="-0.109711"
                                 z3="0.015305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.884666"
                                 y3="1.109509"
                                 z3="-0.032096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.075741"
                                 y3="-1.08284"
                                 z3="0.024911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.375211"
                                 y3="2.456923"
                                 z3="-0.042467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.595204"
                                 y3="-0.803663"
                                 z3="0.003791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.813864"
                                 y3="-1.936223"
                                 z3="0.029357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.286779"
                                 y3="3.721456"
                                 z3="-0.120309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.804784"
                                 y3="2.446321"
                                 z3="0.010271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.606249"
                                 y3="-0.12885"
                                 z3="0.732758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.904678"
                                 y3="-1.982297"
                                 z3="-0.720419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.319704"
                                 y3="-1.952253"
                                 z3="0.039801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.453261"
                                 y3="4.920008"
                                 z3="-0.143762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.534276"
                                 y3="3.651104"
                                 z3="-0.013854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.924155"
                                 y3="-0.632656"
                                 z3="0.724691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.223451"
                                 y3="-2.48347"
                                 z3="-0.70643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.866552"
                                 y3="4.895854"
                                 z3="-0.09102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.028287"
                                 y3="-2.045814"
                                 z3="1.264221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.047047"
                                 y3="-1.872261"
                                 z3="-1.174846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.239639"
                                 y3="-1.811303"
                                 z3="0.010662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.440652"
                                 y3="-2.058616"
                                 z3="1.276207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.459098"
                                 y3="-1.883206"
                                 z3="-1.166384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.158355"
                                 y3="-1.977149"
                                 z3="0.059947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.373567"
                                 y3="-2.424109"
                                 z3="0.914198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.38729"
                                 y3="-2.394296"
                                 z3="-0.878573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.378057"
                                 y3="3.75151"
                                 z3="-0.162794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.334588"
                                 y3="1.493363"
                                 z3="0.07112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.367511"
                                 y3="0.782555"
                                 z3="1.284952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.12231"
                                 y3="-2.50608"
                                 z3="-1.274525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.0764"
                                 y3="5.877344"
                                 z3="-0.204579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.628824"
                                 y3="3.617913"
                                 z3="0.028387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.703511"
                                 y3="-0.103722"
                                 z3="1.283929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.455823"
                                 y3="-3.398085"
                                 z3="-1.262708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.437915"
                                 y3="5.830713"
                                 z3="-0.109706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.472058"
                                 y3="-2.106599"
                                 z3="2.207414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.505773"
                                 y3="-1.798628"
                                 z3="-2.125818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.263359"
                                 y3="-2.200862"
                                 z3="0.013247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.979236"
                                 y3="-2.133428"
                                 z3="2.227152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.012493"
                                 y3="-1.822554"
                                 z3="-2.109809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.253999"
                                 y3="-1.989551"
                                 z3="0.067415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                        </bondArray>
                        <formula concise="C23H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">338.25099999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H17NO3/c25-22-20(18-12-6-2-7-13-18)21(27-16-17-10-4-1-5-11-17)23(26)24(22)19-14-8-3-9-15-19/h1-15H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,21,24,25,26,17,18,19,20,22,23,12,13,14,15,11,16,9,10,5,6,7,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:44OO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s4s5;s3s4s6;s5;s4;s1;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17s18;s16;s16;s19s20;s22;s23;s25s26;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;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">0.2491924 0.1132753 0.0809857</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= 19306 NPrTT= 100299 LenC2= 15613 LenP2D= 47862.</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= 304 RedAO= T EigKep= 7.26D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 284 285 285 285 285 MxSgAt= 44 MxSgA2= 44.</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">-1165.08456003574</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.18782474531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103264709567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.38945243926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201627693956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.32131187079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.068140568474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.47638194508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.155070074291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.53713110118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060749156100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.55782837924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020697278057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56053569129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002707312050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56099818368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000462492394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56105291514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054731456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56106013595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007220808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56112197644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061840496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56113277988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010803436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56112861996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004159918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56113320844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004588483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56113348917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000280725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56113349310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56113349335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56113349350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56113349348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-1165.56113349</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.159753289595e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.093809194764e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.578839842506e+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=      300034 IEndB=      300034 NGot=   939524096 MDV=   939333423</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333423 LenY=   939240566</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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523348 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= 670000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 1.41D+03 2.39D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 6.77D+02 5.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 2.46D+00 1.59D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 1.78D-03 4.97D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">106 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 3.32D-07 3.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 2.96D-11 4.40D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 5.06D-15 4.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 657 with 135 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 287.71 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">385.660 -26.591 320.440 4.333 8.715 157.029</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">675.999 17.088 752.174 11.776 25.104 302.156</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">PT6705S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-23T12:41:32.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-18.82604 -18.77994 -18.77493 -14.06513 -10.03809 -10.03388 -9.99691 -9.97230 -9.95865 -9.94080 -9.93062 -9.92685 -9.92199 -9.92196 -9.92185 -9.92066 -9.92063 -9.91072 -9.91021 -9.91005 -9.90973 -9.90877 -9.90766 -9.90528 -9.90458 -9.90210 -9.90059 -1.00574 -0.98805 -0.97645 -0.89545 -0.79776 -0.79109 -0.77785 -0.75277 -0.71957 -0.69532 -0.68928 -0.68091 -0.67312 -0.66581 -0.64344 -0.61975 -0.58318 -0.56897 -0.56163 -0.54933 -0.54616 -0.54207 -0.52408 -0.51282 -0.48264 -0.47406 -0.46655 -0.46009 -0.44999 -0.44170 -0.43323 -0.42580 -0.42197 -0.40477 -0.40452 -0.39401 -0.39270 -0.39035 -0.38682 -0.38566 -0.37730 -0.37563 -0.37483 -0.36682 -0.36191 -0.34360 -0.33801 -0.33319 -0.33010 -0.32405 -0.32126 -0.31654 -0.31160 -0.31120 -0.30798 -0.29484 -0.27363 -0.25941 -0.24970 -0.24068 -0.23924 -0.22838 -0.22660 -0.22502 -0.22107 -0.19503</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.13100 -0.06501 -0.05488 -0.05195 -0.04135 -0.03917 -0.03503 0.00728 0.03147 0.04152 0.07650 0.08586 0.08729 0.09135 0.09773 0.10432 0.11459 0.11823 0.11971 0.12765 0.12955 0.13214 0.13405 0.13775 0.14027 0.14037 0.14435 0.15344 0.15440 0.15940 0.16547 0.17237 0.17353 0.17705 0.19077 0.20010 0.20651 0.20875 0.21651 0.22320 0.22380 0.22792 0.22884 0.23661 0.24227 0.24925 0.26127 0.26394 0.26701 0.27339 0.27487 0.28086 0.28307 0.28563 0.28849 0.28933 0.29132 0.30998 0.31169 0.31323 0.31631 0.32573 0.32643 0.32990 0.33074 0.33880 0.34361 0.34824 0.34901 0.35523 0.35977 0.36378 0.36708 0.36830 0.37243 0.37482 0.37723 0.38017 0.38708 0.38848 0.39194 0.39495 0.39695 0.39902 0.40612 0.40795 0.41222 0.41815 0.42175 0.42570 0.43182 0.43699 0.43858 0.44016 0.45298 0.45596 0.45944 0.47279 0.48053 0.48575 0.49068 0.49400 0.50205 0.50558 0.51494 0.52069 0.52647 0.54335 0.56258 0.57315 0.59285 0.59868 0.60159 0.60724 0.61026 0.61943 0.62487 0.63133 0.63387 0.63667 0.65312 0.65899 0.66554 0.66909 0.67535 0.70087 0.71031 0.72059 0.72668 0.74117 0.76873 0.77598 0.78689 0.82149 0.83776 0.85319 0.85922 0.88155 0.89302 0.90377 0.91087 0.91308 0.92072 0.92634 0.93175 0.93748 0.95779 0.96328 0.97377 0.97605 0.98779 1.00427 1.02026 1.02818 1.03076 1.04493 1.05465 1.08960 1.09544 1.10654 1.11646 1.11972 1.12685 1.14965 1.15337 1.16025 1.18316 1.18990 1.22120 1.24713 1.25605 1.26344 1.29188 1.32159 1.33519 1.36148 1.42710 1.45179 1.48060 1.49555 1.51101 1.69012 1.72937 1.81624 22.25230 22.31497 22.33533 22.45916 22.50480 22.52569 22.53642 22.53860 22.55176 22.55440 22.57025 22.59219 22.60398 22.62877 22.65106 22.65388 22.67058 22.67435 22.69313 22.75809 22.76437 22.76782 22.78833 31.51758 41.52020 41.52986 41.56984</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O 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 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="44">-0.254116 -0.202176 -0.207454 -0.350334 0.033303 0.084183 0.097301 0.098827 0.358555 0.471862 -0.416367 -0.373792 -0.385734 -0.350045 -0.351187 0.474780 -0.241453 -0.240734 -0.222215 -0.222536 -0.242437 -0.391514 -0.380669 -0.243726 -0.224934 -0.225354 -0.228177 0.244355 0.238728 0.288626 0.290829 0.268188 0.263906 0.227092 0.226693 0.229085 0.228321 0.228920 0.237107 0.237069 0.230238 0.231806 0.231630 0.233551</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O N 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">-0.254116 -0.202176 -0.207454 -0.350334 0.033303 0.084183 0.097301 0.098827 0.358555 0.471862 0.066715 -0.085166 -0.094905 -0.081857 -0.087281 0.474780 -0.014361 -0.014041 0.006871 0.005785 -0.013517 -0.154407 -0.143601 -0.013488 0.006872 0.006276 0.005374</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.18040139e+00 -5.28956694e-01 3.41832072e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.85659868e+02 -2.65908597e+01 3.20439689e+02 4.33305342e+00 8.71451457e+00 1.57028999e+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">-7.5220 -3.5731 -0.0004 -0.0002 0.0006 4.3212 7.7481 12.0974 30.7955</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">7.5325 11.1641 30.7686 36.1271 37.7449 46.1681 64.4042 70.8164 92.4347 116.6703 144.5320 159.1684 179.6004 218.6899 242.4261 262.4876 296.8626 305.3350 324.4020 328.7144 347.2117 383.6967 401.2965 403.0136 404.7287 428.2049 452.2102 502.0354 507.9379 549.6679 557.3579 608.1542 612.5597 616.5781 617.2357 622.1079 653.5170 691.7404 698.8099 702.7568 718.4217 741.3295 744.6485 756.3640 777.3978 789.4049 791.1976 814.8731 835.9555 849.3637 854.0049 863.4135 911.2000 916.8504 932.5098 941.0439 944.6487 968.9737 978.7638 987.9434 989.5882 991.0770 991.6376 995.5281 1000.7502 1005.7921 1026.2128 1026.7678 1029.8808 1037.7074 1063.9504 1088.3992 1098.2371 1106.0844 1138.9801 1174.3890 1174.8616 1175.6573 1180.5251 1188.7834 1194.6078 1207.6644 1229.7685 1240.7695 1301.5844 1326.6533 1327.4658 1335.2075 1348.9331 1363.3380 1375.6967 1383.1642 1386.5673 1438.4970 1441.0278 1443.4878 1453.8270 1483.9682 1487.0844 1488.5416 1571.2657 1590.0831 1596.2324 1602.7915 1606.9546 1611.0582 1613.5168 1616.8132 1660.7573 3031.7023 3104.6310 3124.7874 3125.8603 3126.7145 3131.6809 3138.3751 3138.6028 3144.2162 3151.8166 3157.4558 3162.0116 3167.2529 3179.8007 3184.0838 3188.0225 3189.8218</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">3.7466 5.0554 3.8683 5.6797 4.8148 4.3142 6.3608 5.4118 6.8517 5.5714 7.8367 6.0994 6.4881 5.2621 5.9107 6.0860 6.5157 5.2015 9.8406 2.3019 8.8199 6.5257 2.7925 2.8931 2.8418 7.2743 5.1102 4.0961 3.4095 7.2619 5.1983 9.0312 6.5432 6.3377 6.9571 6.2882 6.8929 1.9704 1.8354 1.7634 7.1900 4.3902 3.2669 2.0099 4.0251 2.4573 3.6912 6.1258 1.2599 4.0346 1.2472 1.2441 1.4443 6.2593 1.5893 1.6219 1.4272 1.3916 1.3933 6.2386 6.0132 6.1454 1.3275 1.3684 1.3252 1.3162 2.3529 2.5754 2.5383 4.0298 3.2306 1.5271 1.7098 2.0397 4.1794 1.0562 1.0488 1.0580 1.0712 1.1153 1.1266 1.1350 2.4933 6.3942 2.3971 1.2763 1.3183 1.3848 5.6703 2.0634 6.1022 9.0331 8.7745 2.4503 2.1915 2.3236 1.1107 2.2485 2.3950 2.3861 5.4880 6.6731 6.1280 9.7403 7.6672 6.0948 7.3678 6.2617 12.1644 1.0579 1.1088 1.0856 1.0853 1.0886 1.0854 1.0920 1.0907 1.0906 1.0963 1.0973 1.0969 1.1017 1.0948 1.0951 1.0949 1.0966</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0001 0.0004 0.0022 0.0044 0.0040 0.0054 0.0155 0.0160 0.0345 0.0447 0.0965 0.0910 0.1233 0.1483 0.2047 0.2471 0.3383 0.2857 0.6102 0.1465 0.6265 0.5660 0.2650 0.2769 0.2743 0.7859 0.6157 0.6083 0.5183 1.2927 0.9514 1.9680 1.4466 1.4196 1.5616 1.4339 1.7345 0.5555 0.5281 0.5131 2.1864 1.4215 1.0673 0.6774 1.4332 0.9022 1.3614 2.3966 0.5187 1.7149 0.5359 0.5464 0.7065 3.1001 0.8142 0.8462 0.7504 0.7698 0.7864 3.5876 3.4695 3.5564 0.7691 0.7990 0.7820 0.7845 1.4599 1.5997 1.5862 2.5567 2.1547 1.0659 1.2150 1.4703 3.1945 0.8582 0.8530 0.8615 0.8795 0.9286 0.9472 0.9753 2.2216 5.7999 2.3927 1.3235 1.3687 1.4546 6.0791 2.2596 6.8043 10.1821 9.9393 2.9874 2.6813 2.8526 1.3832 2.9174 3.1206 3.1150 7.9830 9.9407 9.1994 14.7427 11.6652 9.3203 11.3015 9.6441 19.7676 5.7291 6.2967 6.2457 6.2479 6.2704 6.2716 6.3369 6.3304 6.3526 6.4166 6.4453 6.4617 6.5112 6.5219 6.5413 6.5564 6.5741</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.0660 0.0484 0.0082 0.1755 0.8999 2.1125 0.6941 0.4622 0.1137 1.0895 2.8084 0.3700 1.9944 0.2654 3.1537 3.1400 3.0124 1.2414 10.2265 0.5844 0.1838 0.3747 0.0233 0.0062 0.8683 6.2859 7.9379 12.7316 5.6996 8.0397 5.2925 31.0078 0.4753 0.0832 3.4582 13.7125 9.8118 31.0871 47.9461 48.0025 4.3537 22.4801 138.5125 38.8316 13.0163 52.8737 21.7347 57.8773 0.2899 16.2547 0.0027 0.2089 4.3445 92.3400 1.1885 0.7063 8.3230 0.0092 0.0082 0.2705 0.5327 1.3663 0.2470 0.0949 0.0385 0.9932 7.6681 0.8668 20.1001 9.1461 33.5293 6.7719 19.0253 5.0171 118.2564 0.1080 0.1247 0.7947 2.7014 4.4265 1.1493 14.1072 27.4409 153.4901 399.3402 0.8626 0.8463 41.7979 596.7454 56.9347 7.6361 0.6447 0.8652 14.9751 9.7127 19.7292 19.0638 58.0207 18.4839 121.9000 2.5154 106.9071 0.7227 242.1820 107.8004 44.1359 165.6215 4.9238 22.9746 15.1171 7.9480 4.4432 0.0381 2.3630 0.1203 12.5202 23.5653 17.9203 34.2515 35.8309 40.8962 21.1531 12.7992 4.2477 10.4642 0.8303</array>
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         </module>
      </module>
   </module>
</module>
