<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288762</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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="-1.19736"
                        y3="2.56558"
                        z3="0.19811"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.37724"
                        y3="-1.32294"
                        z3="2.65646"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.80351"
                        y3="0.13279"
                        z3="2.39501"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.78335"
                        y3="-0.47725"
                        z3="2.00344"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.08588"
                        y3="-1.41541"
                        z3="-0.96955"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.38006"
                        y3="-0.8058"
                        z3="-0.50121"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.08601"
                        y3="-0.38238"
                        z3="-1.50161"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4332"
                        y3="0.54296"
                        z3="-0.07927"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.08066"
                        y3="0.71469"
                        z3="-0.49956"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.53713"
                        y3="-1.60652"
                        z3="-0.45806"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.20914"
                        y3="1.38389"
                        z3="-0.09116"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.65705"
                        y3="1.09084"
                        z3="0.36962"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.74459"
                        y3="-1.04644"
                        z3="-0.0108"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.80643"
                        y3="0.28207"
                        z3="0.39393"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.23491"
                        y3="1.11944"
                        z3="0.04453"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.51097"
                        y3="-3.04596"
                        z3="-0.86542"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.76557"
                        y3="2.50477"
                        z3="0.82298"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.56113"
                        y3="0.5700"
                        z3="-0.27784"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.30556"
                        y3="-0.18239"
                        z3="0.65225"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.12486"
                        y3="0.81889"
                        z3="-1.5429"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.57969"
                        y3="-0.6824"
                        z3="0.3207"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.39027"
                        y3="0.33195"
                        z3="-1.86565"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.11938"
                        y3="-0.42277"
                        z3="-0.93482"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.63489"
                        y3="-1.97177"
                        z3="-0.11662"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.27089"
                        y3="-2.17475"
                        z3="-1.75821"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.45123"
                        y3="0.04482"
                        z3="-2.46104"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.87731"
                        y3="-0.87598"
                        z3="-1.73952"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.64523"
                        y3="-1.66115"
                        z3="0.02157"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.75174"
                        y3="0.69906"
                        z3="0.73727"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.24656"
                        y3="1.92095"
                        z3="0.80258"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.5036"
                        y3="-3.51331"
                        z3="-0.81672"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.15364"
                        y3="-3.16917"
                        z3="-1.89759"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.85204"
                        y3="-3.63319"
                        z3="-0.20954"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.77245"
                        y3="2.78549"
                        z3="1.14874"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.07014"
                        y3="2.71261"
                        z3="1.65613"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.45715"
                        y3="3.20573"
                        z3="0.02687"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.56097"
                        y3="1.40837"
                        z3="-2.26823"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.1329"
                        y3="-1.27386"
                        z3="1.06021"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.81784"
                        y3="0.5383"
                        z3="-2.84893"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.10727"
                        y3="-0.80336"
                        z3="-1.19414"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <formula concise="C19H17NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.2081999999998</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/C19H17NO3/c1-12-7-8-13(2)18-16(12)10-9-15(19(18)21)11-14-5-3-4-6-17(14)20(22)23/h3-8,11H,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,22,23,20,21,13,14,7,5,15,10,12,18,9,6,19,8,11,4,1,2,3/E:(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:40O1O1O1NCC3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s6;s1s8s9;s8;s10;s12s13;s9;s10;s12;s15;s4s18;s18;s19;s20;s21s22;s5;s5;s7;s7;s13;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26044.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=000288762.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">000288762</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 14 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="40">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 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="40">0 0 0 2 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="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">11 4 4 19 6 7 24 25 8 10 9 26 27 11 12 11 15 13 16 14 17 14 28 29 18 30 31 32 33 34 35 36 19 20 21 22 37 23 38 23 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2166 1.2224 1.2188 1.4783 1.5053 1.533 1.1137 1.1103 1.4142 1.4078 1.4951 1.1119 1.1083 1.4851 1.414 1.5094 1.3387 1.4042 1.4962 1.4056 1.4888 1.3902 1.0909 1.0887 1.4713 1.1033 1.0982 1.0992 1.0996 1.0949 1.105 1.1047 1.409 1.4072 1.4083 1.3938 1.0916 1.391 1.0967 1.4027 1.0919 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 3 6 6 6 7 7 24 5 5 8 5 5 5 9 9 26 6 6 11 7 7 11 6 6 13 1 1 8 8 8 14 10 10 14 12 12 13 9 9 18 10 10 10 31 31 32 12 12 12 34 34 35 15 15 19 4 4 18 18 18 22 19 19 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 19 19 7 24 25 24 25 25 8 10 10 9 26 27 26 27 27 11 12 12 11 15 15 13 16 16 8 9 9 14 17 17 14 28 28 13 29 29 18 30 30 31 32 33 32 33 33 34 35 36 35 36 36 19 20 20 18 21 21 22 37 37 23 38 38 23 39 39 22 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">124.4169 117.0411 118.5415 113.3196 108.1903 110.7744 109.7749 108.8455 105.6524 120.7546 119.068 120.1609 109.5454 110.1296 109.9572 109.4506 111.949 105.7472 120.4423 119.7858 119.7689 114.2934 126.1817 119.5223 119.3187 121.634 119.0448 123.7831 119.1228 117.0922 119.3587 121.8524 118.7887 120.8082 119.6451 119.5466 120.5609 119.6728 119.7657 125.1164 120.5312 114.3516 112.4286 111.6653 111.2134 106.7241 106.733 107.7835 113.6497 111.246 111.2743 107.8311 107.9683 104.3784 122.0745 119.4753 118.439 121.5478 117.6434 120.8088 120.6716 119.0738 120.2521 119.8171 119.2815 120.9014 120.4127 119.8697 119.7176 119.8477 120.0794 120.0728</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">2 2 3 3 7 7 24 24 25 25 6 6 6 24 24 24 25 25 25 5 5 10 10 5 5 8 8 5 5 26 26 27 27 6 6 12 12 6 6 11 11 7 7 15 15 7 7 11 11 6 6 16 16 6 6 6 13 13 13 8 8 17 17 8 8 8 14 14 14 10 10 28 28 9 9 30 30 15 15 20 20 15 15 19 19 4 4 18 18 18 18 37 37 19 19 38 38 20 20 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">18 21 18 21 8 10 8 10 8 10 9 26 27 9 26 27 9 26 27 11 12 11 12 13 16 13 16 11 15 11 15 11 15 1 9 1 9 14 17 14 17 1 8 1 8 18 30 18 30 14 28 14 28 31 32 33 31 32 33 13 29 13 29 34 35 36 34 35 36 12 29 12 29 19 20 19 20 4 21 4 21 22 37 22 37 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">167.4305 -12.4928 -12.8378 167.2388 -24.6843 156.7919 97.284 -81.2398 -147.3503 34.1259 51.1991 -69.2297 174.6272 -69.8805 169.6906 53.5476 174.927 54.4982 -61.6449 0.0073 -179.3574 178.515 -0.8496 179.44 0.0158 0.9072 -178.5169 -55.2052 124.2003 65.6362 -114.9583 -177.4514 1.9541 176.4079 -3.087 -4.2274 176.2777 0.2054 -179.951 -179.1635 0.6801 -147.6815 31.8379 32.8699 -147.6106 1.6076 -178.052 -179.0151 1.3253 -0.3251 179.7912 179.1142 -0.7696 -177.3693 -57.4393 63.0058 3.205 123.135 -116.4199 0.3779 -179.9134 -179.4705 0.2381 -179.5751 -57.642 58.2898 0.2693 122.2024 -121.8657 -0.3205 179.9711 179.5633 -0.145 -111.7556 69.4867 67.9225 -110.8351 0.8387 -179.2403 179.6088 -0.4703 178.7771 -0.6465 -0.0257 -179.4493 -179.4877 0.5547 0.5884 -179.3692 0.406 -179.6078 179.8229 -0.1909 -0.2032 179.6884 179.7537 -0.3547 -0.29 179.8185 179.7239 -0.1677</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">225</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 14878 NPrTT= 76779 LenC2= 12848 LenP2D= 40889.</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= 264 RedAO= T EigKep= 3.46D-04 NBF= 264</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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 17 out of a maximum of 225</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="114">0.00154 0.00257 0.00592 0.00792 0.00823 0.01016 0.01278 0.01356 0.01492 0.01520 0.01555 0.01636 0.01734 0.01836 0.01980 0.02001 0.02047 0.02077 0.02088 0.02100 0.02102 0.02117 0.02140 0.02144 0.02166 0.02208 0.03261 0.03471 0.04258 0.04634 0.05616 0.06179 0.07088 0.07112 0.07225 0.07308 0.08633 0.08950 0.09235 0.10095 0.11764 0.15520 0.15935 0.15961 0.15981 0.15998 0.15999 0.15999 0.16001 0.16004 0.16004 0.16011 0.16068 0.16145 0.19531 0.21552 0.21936 0.22007 0.22371 0.22522 0.23563 0.24243 0.24517 0.24538 0.24927 0.24994 0.25035 0.25121 0.25914 0.27739 0.28255 0.29937 0.30228 0.31672 0.32212 0.32384 0.32549 0.32595 0.32771 0.32869 0.32958 0.33155 0.33308 0.33699 0.33720 0.33794 0.33906 0.33949 0.34235 0.34580 0.34609 0.34705 0.34818 0.34950 0.35088 0.36094 0.36984 0.38632 0.39982 0.41531 0.42900 0.43860 0.44205 0.44538 0.45250 0.45891 0.46444 0.47507 0.53268 0.57839 0.59300 0.68631 0.94933 0.96896</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.13497994D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00112371 0.00000067</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000052 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="215">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="215">2.41015 2.44367 2.44277 2.80793 2.87625 2.92170 2.09711 2.08568 2.71282 2.68803 2.86124 2.09784 2.08628 2.83247 2.71763 2.85549 2.59250 2.67388 2.87320 2.67238 2.86686 2.66357 2.07266 2.07107 2.78775 2.07422 2.08469 2.09244 2.08988 2.08720 2.08566 2.08569 2.70187 2.69652 2.67111 2.66136 2.06727 2.65806 2.06537 2.67537 2.06960 2.06800 2.15366 2.05771 2.07165 1.94783 1.91923 1.92604 1.90144 1.90874 1.85826 2.08264 2.09532 2.10513 1.91358 1.88923 1.92220 1.92387 1.94081 1.87313 2.07957 2.10099 2.10185 2.03795 2.20588 2.03767 2.06446 2.12893 2.08980 2.12743 2.08923 2.06651 2.05454 2.16592 2.06272 2.11722 2.08038 2.08558 2.12362 2.07387 2.08566 2.21151 2.01632 2.05466 1.93120 1.95485 1.95351 1.87452 1.87819 1.86758 1.92078 1.94101 1.95812 1.90302 1.90416 1.83425 2.16914 2.08819 2.02233 2.11461 2.02766 2.14040 2.13165 2.06200 2.08846 2.08879 2.06884 2.12552 2.09917 2.08791 2.09599 2.08394 2.09443 2.10481 -2.94647 0.22874 0.21393 -2.89404 -0.60278 2.55298 1.50941 -1.61801 -2.72893 0.42683 0.99135 -1.10793 3.13235 -1.13117 3.05274 1.00982 3.12746 1.02818 -1.01473 -0.05226 3.13165 3.07509 -0.02419 -3.13145 0.01245 0.02449 -3.11479 -0.76737 2.30970 1.31069 -1.89543 -2.89729 0.17979 -2.84443 0.30350 0.25483 -2.88043 0.00215 -3.13644 -3.09659 0.04801 -3.00133 0.13407 0.19843 -2.94936 0.17646 -3.00637 -3.02964 0.07071 -0.00325 3.13503 3.13608 -0.00882 3.07168 -1.12056 0.97697 -0.06757 2.02338 -2.16228 0.01927 -3.13212 -3.12514 0.00665 2.98590 -1.18655 0.86226 -0.15268 1.95806 -2.27632 -0.01913 3.13232 3.12577 -0.00595 -2.47924 0.75632 0.70440 -2.34323 0.13348 -3.04394 -3.09887 0.00690 3.05956 -0.03204 0.00424 -3.08737 3.09481 -0.03783 -0.01262 3.13793 -0.00961 -3.13526 3.08126 -0.04439 0.00697 -3.13625 3.13931 -0.00391 0.00380 -3.13616 3.12937 -0.01059</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="215">2.41013 2.44368 2.44276 2.80804 2.87624 2.92170 2.09712 2.08567 2.71283 2.68804 2.86123 2.09784 2.08630 2.83253 2.71767 2.85554 2.59251 2.67387 2.87321 2.67237 2.86685 2.66357 2.07267 2.07108 2.78766 2.07423 2.08470 2.09245 2.08989 2.08722 2.08563 2.08571 2.70190 2.69653 2.67111 2.66134 2.06729 2.65806 2.06538 2.67541 2.06959 2.06800 2.15363 2.05776 2.07163 1.94778 1.91924 1.92609 1.90139 1.90876 1.85826 2.08259 2.09537 2.10513 1.91354 1.88926 1.92222 1.92393 1.94075 1.87313 2.07957 2.10099 2.10185 2.03803 2.20584 2.03764 2.06446 2.12892 2.08981 2.12746 2.08925 2.06645 2.05453 2.16593 2.06273 2.11723 2.08037 2.08558 2.12363 2.07387 2.08565 2.21157 2.01627 2.05464 1.93119 1.95486 1.95351 1.87452 1.87819 1.86757 1.92076 1.94107 1.95809 1.90306 1.90409 1.83428 2.16912 2.08824 2.02230 2.11464 2.02766 2.14038 2.13171 2.06195 2.08845 2.08884 2.06879 2.12551 2.09915 2.08792 2.09601 2.08392 2.09443 2.10483 -2.94510 0.23019 0.21533 -2.89256 -0.60326 2.55249 1.50886 -1.61858 -2.72944 0.42631 0.99154 -1.10781 3.13244 -1.13095 3.05290 1.00996 3.12769 1.02835 -1.01459 -0.05193 3.13184 3.07543 -0.02400 -3.13153 0.01239 0.02440 -3.11486 -0.76716 2.30992 1.31094 -1.89516 -2.89702 0.18006 -2.84450 0.30358 0.25491 -2.88020 0.00200 -3.13659 -3.09688 0.04772 -3.00153 0.13373 0.19822 -2.94971 0.17656 -3.00641 -3.02954 0.07068 -0.00332 3.13501 3.13600 -0.00886 3.07191 -1.12031 0.97720 -0.06732 2.02364 -2.16202 0.01927 -3.13212 -3.12514 0.00665 2.98642 -1.18594 0.86291 -0.15215 1.95867 -2.27566 -0.01903 3.13243 3.12584 -0.00589 -2.48036 0.75526 0.70342 -2.34415 0.13372 -3.04378 -3.09867 0.00701 3.05948 -0.03210 0.00421 -3.08737 3.09463 -0.03798 -0.01272 3.13786 -0.00968 -3.13535 3.08117 -0.04450 0.00698 -3.13621 3.13928 -0.00391 0.00387 -3.13611 3.12947 -0.01051</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">0.000047 0.000007 0.008327 0.001124</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">-5.512448e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">11 4 4 19 6 7 24 25 8 10 9 26 27 11 12 11 15 13 16 14 17 14 28 29 18 30 31 32 33 34 35 36 19 20 21 22 37 23 38 23 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2754 1.2931 1.2927 1.4859 1.522 1.5461 1.1097 1.1037 1.4356 1.4224 1.5141 1.1101 1.104 1.4989 1.4381 1.5111 1.3719 1.415 1.5204 1.4142 1.5171 1.4095 1.0968 1.096 1.4752 1.0976 1.1032 1.1073 1.1059 1.1045 1.1037 1.1037 1.4298 1.4269 1.4135 1.4083 1.094 1.4066 1.0929 1.4157 1.0952 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 3 6 6 6 7 7 24 5 5 8 5 5 5 9 9 26 6 6 11 7 7 11 6 6 13 1 1 8 8 8 14 10 10 14 12 12 13 9 9 18 10 10 10 31 31 32 12 12 12 34 34 35 15 15 19 4 4 18 18 18 22 19 19 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 19 19 7 24 25 24 25 25 8 10 10 9 26 27 26 27 27 11 12 12 11 15 15 13 16 16 8 9 9 14 17 17 14 28 28 13 29 29 18 30 30 31 32 33 32 33 33 34 35 36 35 36 36 19 20 20 18 21 21 22 37 37 23 38 38 23 39 39 22 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">123.3956 117.898 118.697 111.6023 109.9636 110.354 108.9442 109.3627 106.4702 119.3267 120.0533 120.615 109.6401 108.2452 110.134 110.2294 111.2005 107.3223 119.1505 120.3778 120.4269 116.7662 126.3878 116.75 118.2848 121.9785 119.7366 121.8927 119.704 118.4023 117.7167 124.0979 118.1853 121.3078 119.1967 119.4952 121.6742 118.8242 119.4993 126.7099 115.5269 117.7234 110.6494 112.0046 111.9278 107.402 107.6122 107.0047 110.0526 111.2116 112.192 109.0348 109.1006 105.0949 124.2826 119.6444 115.8711 121.1585 116.1762 122.6358 122.1347 118.1437 119.6601 119.679 118.5359 121.7831 120.2736 119.6285 120.0915 119.4012 120.0019 120.5968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">2 2 3 3 7 7 24 24 25 25 6 6 6 24 24 24 25 25 25 5 5 10 10 5 5 8 8 5 5 26 26 27 27 6 6 12 12 6 6 11 11 7 7 15 15 7 7 11 11 6 6 16 16 6 6 6 13 13 13 8 8 17 17 8 8 8 14 14 14 10 10 28 28 9 9 30 30 15 15 20 20 15 15 19 19 4 4 18 18 18 18 37 37 19 19 38 38 20 20 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">18 21 18 21 8 10 8 10 8 10 9 26 27 9 26 27 9 26 27 11 12 11 12 13 16 13 16 11 15 11 15 11 15 1 9 1 9 14 17 14 17 1 8 1 8 18 30 18 30 14 28 14 28 31 32 33 31 32 33 13 29 13 29 34 35 36 34 35 36 12 29 12 29 19 20 19 20 4 21 4 21 22 37 22 37 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">-168.8205 13.1057 12.2574 -165.8164 -34.5368 146.2749 86.483 -92.7053 -156.3561 24.4557 56.8001 -63.4795 179.4702 -64.8115 174.9089 57.8585 179.19 58.9104 -58.1399 -2.9941 179.4301 176.1895 -1.3863 -179.4191 0.7133 1.4033 -178.4644 -43.9673 132.3359 75.0969 -108.5999 -166.0022 10.301 -162.974 17.389 14.6006 -165.0365 0.1233 -179.7047 -177.4214 2.7507 -171.9633 7.6819 11.369 -168.9858 10.1104 -172.2523 -173.5858 4.0514 -0.1864 179.6242 179.6843 -0.5051 175.9941 -64.2032 55.9762 -3.8716 115.931 -123.8896 1.1041 -179.4574 -179.0575 0.3809 171.0795 -67.9842 49.4037 -8.7476 112.1886 -130.4235 -1.0963 179.4689 179.0936 -0.3412 -142.0498 43.334 40.3589 -134.2573 7.6478 -174.405 -177.552 0.3952 175.2999 -1.836 0.2427 -176.8932 177.3198 -2.1674 -0.7228 179.7899 -0.5506 -179.637 176.5431 -2.5433 0.3992 -179.6939 179.8693 -0.2238 0.2176 -179.6887 179.2997</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.197359"
                                 y3="2.565584"
                                 z3="0.198107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.377239"
                                 y3="-1.322943"
                                 z3="2.65646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.803509"
                                 y3="0.132789"
                                 z3="2.395005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.783347"
                                 y3="-0.47725"
                                 z3="2.003443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.085876"
                                 y3="-1.415406"
                                 z3="-0.969549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.380062"
                                 y3="-0.805804"
                                 z3="-0.501214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.086011"
                                 y3="-0.382379"
                                 z3="-1.501611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.433197"
                                 y3="0.54296"
                                 z3="-0.079269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.080655"
                                 y3="0.714692"
                                 z3="-0.49956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.537129"
                                 y3="-1.60652"
                                 z3="-0.458058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.209143"
                                 y3="1.383892"
                                 z3="-0.091156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.657051"
                                 y3="1.090842"
                                 z3="0.369615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.74459"
                                 y3="-1.046438"
                                 z3="-0.010801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.80643"
                                 y3="0.282065"
                                 z3="0.393932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.234911"
                                 y3="1.119442"
                                 z3="0.044534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.510974"
                                 y3="-3.04596"
                                 z3="-0.865421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.76557"
                                 y3="2.504768"
                                 z3="0.822977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.561128"
                                 y3="0.570002"
                                 z3="-0.277838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.305563"
                                 y3="-0.182394"
                                 z3="0.652254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.12486"
                                 y3="0.818888"
                                 z3="-1.5429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.579688"
                                 y3="-0.682404"
                                 z3="0.320699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.390274"
                                 y3="0.331945"
                                 z3="-1.865654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.119383"
                                 y3="-0.422768"
                                 z3="-0.934823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.634894"
                                 y3="-1.971768"
                                 z3="-0.116619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.270893"
                                 y3="-2.174751"
                                 z3="-1.758205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.451233"
                                 y3="0.044818"
                                 z3="-2.461039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.877309"
                                 y3="-0.875978"
                                 z3="-1.739515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.645233"
                                 y3="-1.661153"
                                 z3="0.021568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.751736"
                                 y3="0.699064"
                                 z3="0.737265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.246561"
                                 y3="1.920949"
                                 z3="0.802579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.503597"
                                 y3="-3.513305"
                                 z3="-0.816724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.153644"
                                 y3="-3.16917"
                                 z3="-1.897587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.852038"
                                 y3="-3.63319"
                                 z3="-0.209538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.772448"
                                 y3="2.785491"
                                 z3="1.148737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.070143"
                                 y3="2.712612"
                                 z3="1.656132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.45715"
                                 y3="3.205734"
                                 z3="0.026866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.560968"
                                 y3="1.408365"
                                 z3="-2.268234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.132901"
                                 y3="-1.27386"
                                 z3="1.060208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.817836"
                                 y3="0.538301"
                                 z3="-2.84893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.10727"
                                 y3="-0.803363"
                                 z3="-1.194136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C19H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.2081999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17NO3/c1-12-7-8-13(2)18-16(12)10-9-15(19(18)21)11-14-5-3-4-6-17(14)20(22)23/h3-8,11H,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,22,23,20,21,13,14,7,5,15,10,12,18,9,6,19,8,11,4,1,2,3/E:(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:40O1O1O1NCC3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s6;s1s8s9;s8;s10;s12s13;s9;s10;s12;s15;s4s18;s18;s19;s20;s21s22;s5;s5;s7;s7;s13;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.306324 4.331136 11.070374 11.162549 5.291431 10.365061 8.842787 9.121113 10.630369 9.340419 9.157554 2.487503 4.320249 0.000000 8.163685 4.748697 5.681608 4.623778 7.222630 8.515571 6.215183 8.717516 6.253560 9.705736 7.715604 10.068530 10.918893 11.081920 5.382505 9.881696 10.605916 3.911631 3.412378 3.412932 2.154730 2.165164 1.089962 6.926975 7.525701 6.733381 5.258821 11.846310 12.108824 5.919057 10.957953 9.584175 9.447039 11.693468 10.232840 10.442310 4.315285 2.500566 2.490190 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4965103 0.1424495 0.1372014</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.12445 -0.09040 -0.06280 -0.04756 -0.03350 -0.02326 0.02674 0.06678 0.07681 0.07982 0.08732 0.10283 0.10911 0.11443 0.11753 0.11985 0.12356 0.13045 0.13288 0.13886 0.14167 0.14425 0.15081 0.15145 0.15861 0.16311 0.17429 0.17484 0.17853 0.18298 0.18866 0.19630 0.19987 0.20724 0.21242 0.21903 0.22938 0.23558 0.24001 0.24486 0.24887 0.25268 0.25757 0.26187 0.26572 0.27248 0.27827 0.28412 0.28834 0.29425 0.30991 0.31417 0.32197 0.32626 0.33214 0.33862 0.34160 0.34880 0.35223 0.35435 0.36036 0.36251 0.37532 0.37947 0.38331 0.38723 0.38894 0.39170 0.39813 0.40211 0.40529 0.40929 0.41424 0.42780 0.43577 0.43834 0.44692 0.45333 0.45551 0.46187 0.46891 0.48392 0.49092 0.49998 0.50061 0.50673 0.52194 0.52404 0.53716 0.54447 0.55888 0.57823 0.58107 0.58412 0.58953 0.60360 0.60549 0.60925 0.62161 0.63539 0.63918 0.64595 0.65689 0.66698 0.67699 0.68202 0.70496 0.71136 0.73337 0.74440 0.74742 0.75638 0.79788 0.81115 0.82910 0.84905 0.85231 0.87173 0.88153 0.89738 0.89988 0.91908 0.92756 0.93732 0.94805 0.96618 0.97063 0.97294 0.99154 0.99613 1.01198 1.02829 1.06073 1.08004 1.08485 1.09954 1.10697 1.11481 1.12591 1.14256 1.16631 1.17297 1.18300 1.19564 1.21007 1.22119 1.22404 1.24146 1.26097 1.28589 1.33065 1.37397 1.39275 1.41373 1.44006 1.45285 1.47999 1.60487 1.76267 1.80656 22.27488 22.37401 22.49670 22.53578 22.55531 22.57624 22.58738 22.61917 22.64279 22.64878 22.65619 22.67145 22.67641 22.70211 22.73466 22.74253 22.76579 22.77910 22.83993 31.33621 41.47439 41.58502 41.59455</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="264">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.5324 -136.4442 -138.2357</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.3080 -12.7801 3.6828</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.2050 -8.7068 -10.4982 6.3080 -12.7801 3.6828</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.9153 -30.9586 -39.3599 -11.0646 -16.1476 -30.3601 7.2704 18.2014 -3.9435 -0.2459</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7334.7390 -1717.3705 -1296.8636 -50.7850 -320.3187 57.8589 -62.6040 -172.2849 -48.0237 -1615.9627 -1616.2238 -487.0945 36.8107 -18.6692 53.0550</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="-1.042194"
                                 y3="2.011404"
                                 z3="1.17351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.673821"
                                 y3="0.037721"
                                 z3="2.907882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.408276"
                                 y3="-0.007153"
                                 z3="2.687447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="3.599266"
                                 y3="0.053935"
                                 z3="2.18867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.257985"
                                 y3="-1.67594"
                                 z3="-0.744989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.550998"
                                 y3="-0.91875"
                                 z3="-0.477759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.127764"
                                 y3="-0.727239"
                                 z3="-1.206491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.48897"
                                 y3="0.410139"
                                 z3="0.061729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.085671"
                                 y3="0.353268"
                                 z3="-0.167523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.805207"
                                 y3="-1.533966"
                                 z3="-0.74575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.153824"
                                 y3="0.99426"
                                 z3="0.412198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.696164"
                                 y3="1.150712"
                                 z3="0.311515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.983361"
                                 y3="-0.791456"
                                 z3="-0.495286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.927083"
                                 y3="0.523013"
                                 z3="0.010376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.289908"
                                 y3="0.75795"
                                 z3="0.350294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.90772"
                                 y3="-2.951986"
                                 z3="-1.284667">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.728783"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="2.630503"
                                 y3="0.380686"
                                 z3="-0.136259">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.751844"
                                 y3="0.121926"
                                 z3="0.712194">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.894599"
                                 y3="0.367749"
                                 z3="-1.538486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.048921"
                                 y3="-0.124461"
                                 z3="0.207371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.17874"
                                 y3="0.110899"
                                 z3="-2.056569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.2650"
                                 y3="-0.134753"
                                 z3="-1.18248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.93157"
                                 y3="-2.204665"
                                 z3="0.174488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.419608"
                                 y3="-2.452885"
                                 z3="-1.512046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.427543"
                                 y3="-0.274759"
                                 z3="-2.174883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.799699"
                                 y3="-1.2992"
                                 z3="-1.38402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.958375"
                                 y3="-1.249058"
                                 z3="-0.702483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.858029"
                                 y3="1.07429"
                                 z3="0.185226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.230993"
                                 y3="1.463068"
                                 z3="1.189417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.962927"
                                 y3="-3.265736"
                                 z3="-1.355957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.465684"
                                 y3="-3.044557"
                                 z3="-2.295651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.3855"
                                 y3="-3.679269"
                                 z3="-0.635512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.755391"
                                 y3="2.964081"
                                 z3="0.821651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.385532"
                                 y3="2.580151"
                                 z3="1.921317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.046029"
                                 y3="3.239105"
                                 z3="0.333477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.074737"
                                 y3="0.612202"
                                 z3="-2.220249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.858704"
                                 y3="-0.311191"
                                 z3="0.917243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.336504"
                                 y3="0.116916"
                                 z3="-3.140314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.266056"
                                 y3="-0.329906"
                                 z3="-1.579191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C19H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.2081999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17NO3/c1-12-7-8-13(2)18-16(12)10-9-15(19(18)21)11-14-5-3-4-6-17(14)20(22)23/h3-8,11H,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,22,23,20,21,13,14,7,5,15,10,12,18,9,6,19,8,11,4,1,2,3/E:(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:40O1O1O1NCC3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s6;s1s8s9;s8;s10;s12s13;s9;s10;s12;s15;s4s18;s18;s19;s20;s21s22;s5;s5;s7;s7;s13;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 6.290970 0.000000 4.274614 2.276686 0.000000 5.138618 1.293134 1.292659 0.000000 4.162176 7.174010 5.292252 5.932260 0.000000 3.686324 8.035882 5.953481 6.773604 1.522048 0.000000 3.741759 6.369336 4.702423 5.101775 1.546098 2.537674 0.000000 2.427605 7.716531 5.572392 6.458899 2.553007 1.435563 2.911581 0.000000 2.412440 5.532522 3.698006 4.241060 2.501312 2.943858 1.514102 2.585453 0.000000 4.887479 9.365529 7.261224 8.121482 2.551175 1.422445 3.792977 2.482750 4.362904 0.000000 1.275398 6.411306 4.343747 5.160613 2.912026 2.530558 2.576143 1.498880 1.511058 3.842213 0.000000 2.920168 8.833828 6.652060 7.612486 3.879546 2.493398 4.308657 1.438109 3.894570 2.887420 2.549139 0.000000 5.116024 10.272792 8.085866 9.032154 3.837068 2.435755 4.907827 2.824197 5.207006 1.414956 4.321766 2.465729 0.000000 4.319786 10.040339 7.826576 8.812697 4.343760 2.821832 5.106600 2.441265 5.018782 2.462011 3.823744 1.414161 1.409500 0.000000 2.772641 4.302424 2.701558 3.034534 3.689881 4.271950 2.576657 3.805807 1.371892 5.693364 2.455912 5.001668 6.516869 6.230708 0.000000 6.236114 10.007930 8.021318 8.800822 2.990091 2.574071 4.386761 3.889669 5.302819 1.520434 5.102563 4.407344 2.539294 3.846018 6.591818 0.000000 2.758464 9.005966 6.895420 7.855702 5.163647 3.912956 5.300450 2.610719 4.527787 4.402741 3.048513 1.517075 3.830959 2.515553 5.357880 5.921657 0.000000 4.226517 3.682332 2.858867 2.539796 4.440788 5.352860 3.159261 5.123385 2.545171 6.742087 3.872778 6.389066 7.711922 7.560348 1.475214 7.427913 6.797573 0.000000 5.173562 2.382892 2.392375 1.485894 5.518522 6.498062 4.410645 6.281236 3.777332 7.872521 4.991647 7.529394 8.865443 8.716490 2.568389 8.491484 7.869496 1.429767 0.000000 5.055183 4.800493 4.270313 3.806143 4.695770 5.695152 3.231702 5.616521 3.125672 7.009447 4.537336 6.890116 8.030834 7.975074 2.508940 7.573415 7.381576 1.426938 2.420921 0.000000 6.526640 2.731256 3.624575 2.461477 6.564384 7.671966 5.400038 7.558228 5.000261 9.016137 6.306150 8.838180 10.078953 9.998934 3.863839 9.510125 9.203048 2.494394 1.413493 2.816272 0.000000 6.426779 4.989612 5.064995 4.284984 5.871202 6.988719 4.468902 7.002506 4.514471 8.256345 5.942338 8.288736 9.337877 9.346557 3.815365 8.681471 8.781008 2.481413 2.801502 1.408332 2.436808 0.000000 7.066639 4.136460 4.811807 3.764960 6.716844 7.886768 5.425267 7.872040 5.300354 9.187882 6.709618 9.175342 10.292347 10.282710 4.352892 9.596147 9.611047 2.881116 2.438302 2.449091 1.406585 1.415746 0.000000 4.334227 6.627227 4.722138 5.448548 1.109745 2.168306 2.176234 3.045556 2.773945 3.091030 3.215434 4.349748 4.343129 4.840587 3.707150 3.397807 5.568871 4.412365 5.257044 4.918451 6.332030 6.037775 6.672584 0.000000 5.223460 7.928982 6.186278 6.720754 1.103695 2.168724 2.177172 3.437617 3.456602 2.668839 3.956787 4.636162 4.061340 4.845216 4.595568 2.547843 6.012170 5.130819 6.190380 5.154518 7.086594 6.181504 7.082819 1.773187 0.000000 4.100741 7.208055 5.635223 5.946749 2.167380 2.793566 1.110129 3.117851 2.165018 3.877710 2.971679 4.347185 4.882980 5.065338 3.223762 4.480140 5.312262 3.733261 5.095081 3.443029 5.974059 4.623914 5.780096 3.081902 2.483501 0.000000 4.570955 5.934358 4.564401 4.736314 2.187317 3.491879 1.104012 3.978363 2.172637 4.654853 3.507507 5.393486 5.872941 6.169346 2.734962 4.990127 6.363301 2.780426 3.889585 2.681639 4.687049 3.722717 4.619034 2.499221 2.504536 1.783554 0.000000 6.190218 11.301952 9.112344 10.070008 4.719926 3.430718 5.875572 3.920935 6.275678 2.172367 5.418367 3.450317 1.096805 2.170707 7.594342 2.728385 4.686113 8.760451 9.908040 9.038148 11.101942 10.317177 11.288765 5.191438 4.764976 5.805800 6.792538 0.000000 5.004713 10.927360 8.704162 9.720872 5.439620 3.917680 6.165900 3.436118 5.997656 3.447289 4.710358 2.166898 2.170058 1.095965 7.156838 4.709054 2.685706 8.522888 9.671316 8.948681 10.972650 10.329110 11.271831 5.917910 5.917878 6.072909 7.240257 2.489186 0.000000 2.338442 4.103388 2.406582 2.931361 4.448630 4.770324 3.519097 4.027216 2.093968 6.171742 2.551706 5.014495 6.821972 6.340012 1.097629 7.212501 5.089471 2.210791 2.895011 3.377686 4.249851 4.588463 4.944910 4.377102 5.445941 4.133920 3.799831 7.913402 7.170341 0.000000 7.044044 11.043553 9.016769 9.843564 4.077662 3.478071 5.463068 4.652135 6.324390 2.170644 5.981906 4.887756 2.619777 4.027750 7.628846 1.103170 6.358214 8.511418 9.576050 8.658883 10.608897 9.770496 10.697834 4.440718 3.638709 5.494205 6.088999 2.341993 4.691725 8.197876 0.000000 6.593264 10.140450 8.280126 8.923189 3.025161 2.942862 4.206892 4.294897 5.355956 2.190742 5.384160 4.944766 3.259006 4.492327 6.638956 1.107273 6.443307 7.318384 8.436021 7.257433 9.342942 8.273529 9.269895 3.637133 2.269480 4.112987 4.697960 3.460565 5.370565 7.383980 1.781483 0.000000 6.414624 9.556375 7.621964 8.408316 2.924317 2.888207 4.433209 4.244193 5.341292 2.188750 5.283932 4.931743 3.303375 4.522480 6.520749 1.105918 6.427967 7.274942 8.197992 7.525514 9.191657 8.579190 9.364503 2.975287 2.477310 4.765486 4.872461 3.539787 5.420640 7.147447 1.782786 1.779143 0.000000 3.849574 10.090885 7.976688 8.951982 6.017973 4.650182 6.257326 3.498108 5.588443 4.857162 4.125425 2.161135 3.986270 2.578072 6.452506 6.336795 1.104498 7.883080 8.970109 8.416266 10.297619 9.810377 10.678368 6.461915 6.776216 6.180579 7.341632 4.639040 2.278630 6.182644 6.602701 6.890910 6.937868 0.000000 2.524661 8.508256 6.391346 7.432405 5.454351 4.323693 5.597773 2.995136 4.622933 4.920908 3.126181 2.175144 4.445308 3.203107 5.258162 6.415259 1.103684 6.727848 7.645062 7.503666 9.021781 8.896009 9.583108 5.654007 6.401897 5.803366 6.594753 5.307230 3.375629 4.805815 6.884990 7.030404 6.761487 1.798105 0.000000 2.495648 8.744856 6.769698 7.599145 5.340211 4.265082 5.159424 2.896068 4.287961 4.952100 2.937000 2.187360 4.548135 3.319626 4.995675 6.456819 1.103699 6.372930 7.488078 6.858571 8.766852 8.227714 9.096936 5.842161 6.200802 5.049314 6.191577 5.449641 3.551865 4.709551 6.988679 6.824429 6.994146 1.798853 1.752347 0.000000 4.815666 5.777801 4.957856 4.698342 4.303374 5.174699 2.769986 5.106435 2.870038 6.430702 4.183223 6.324803 7.400170 7.349091 2.691633 7.026275 6.858548 2.169214 3.413544 1.093953 3.909192 2.169083 3.436958 4.765227 4.701782 2.655215 2.445089 8.384438 8.302326 3.614098 8.081715 6.638813 7.123363 7.838058 7.130213 6.296379 0.000000 7.285776 2.342719 3.889925 2.618187 7.434569 8.546242 6.365622 8.422345 5.911525 9.881898 7.150862 9.685018 10.944235 10.855944 4.726351 10.353997 10.008236 3.465522 2.160671 3.908642 1.092948 3.441511 2.189167 7.088353 7.966312 7.005675 5.644954 11.964383 11.821051 4.963646 11.445719 10.234168 9.960437 11.108355 9.737757 9.604148 5.001491 0.000000 7.150424 6.058113 6.139728 5.380107 6.344306 7.456506 4.937809 7.544942 5.192584 8.645623 6.598013 8.803841 9.730426 9.793151 4.677287 8.990484 9.333808 3.464731 3.896623 2.169760 3.431151 1.095185 2.181412 6.643060 6.510603 4.876639 4.195109 10.667400 10.765885 5.495716 10.055132 8.460644 8.961830 10.318239 9.556017 8.735965 2.491468 4.354783 0.000000 8.152891 4.775373 5.761149 4.632049 7.688881 8.905073 6.416987 8.938164 6.376260 10.177167 7.795747 10.247577 11.310936 11.337573 5.446870 10.510365 10.689182 3.975455 3.431598 3.443123 2.171504 2.186112 1.094339 7.641723 7.973768 6.720280 5.555059 12.290247 12.332006 6.019286 11.608574 10.128643 10.259693 11.751029 10.671229 10.154362 4.343463 2.529519 2.521890 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5201100 0.1289410 0.1177301</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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 14878 NPrTT= 76779 LenC2= 12619 LenP2D= 39931.</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= 264 RedAO= T EigKep= 3.69D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40.</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">-1012.71065169140</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.22287015668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.487781534719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.79611715512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.426753001567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.05686798726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.260750832146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.09946837802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042600390754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.09008711746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009381260553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.20249395983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112406842364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.22657670226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024082742429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.22703984549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000463143231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.22739897849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000359133003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.22741275000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013771507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.22741727028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004520281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.22760261131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000185341035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.22759370954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008901771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.22760420790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010498360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.22760425056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.22760444973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.22760452129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.22760452722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.22760452738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.22760452741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.22760452745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1013.22760453</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.009705230409e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.014587036908e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.165311358063e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353256.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230886 IEndB=      230886 NGot=   939524096 MDV=   327475521</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475521 LenY=   327405384</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.48465796e-01 -9.44724561e-01 -1.90077758e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 8 7 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">0.002438586 0.076855963 0.021214376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047033125 -0.066381209 0.049810043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.078622868 0.049871252 0.030319805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028377608 0.010632792 -0.064267367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003558390 -0.010867079 -0.003850710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002496140 -0.005126734 -0.002334942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008514232 -0.006536909 -0.007503091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001485757 0.000175245 -0.003104329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019334036 -0.002855782 -0.010030365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005714897 -0.003457434 0.000049727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011121655 -0.064371347 -0.018338885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010135157 0.005439240 0.003336669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004233200 -0.006558485 -0.000837964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001799201 0.006792208 0.002705595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014323915 0.016839283 0.015969999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000241143 -0.009236211 -0.002525799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002690822 0.017823379 0.004466007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008917191 0.002271598 0.004853594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012362331 0.000841318 -0.011620234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003600083 0.001809978 -0.005399347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002755992 -0.007511343 0.015041811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006968483 0.001113309 -0.011307159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009079291 -0.002269274 -0.004773536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001389890 0.000997039 -0.002059851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000406860 0.001743827 0.002711645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002464544 -0.001140939 0.001819119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001499476 0.000627615 0.001273807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002549701 -0.002894448 -0.000370856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003227447 0.003006879 0.001674465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006340560 -0.002731333 -0.003148823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003872955 0.000630749 0.001050375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002609408 -0.002378056 -0.004043012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004280772 -0.003487077 0.000871375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007600802 -0.003358352 0.000942053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000381145 0.001247956 -0.000268666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000378643 0.000711356 0.001220547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001885622 0.001177251 -0.000349802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001997182 0.001105109 -0.000708527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000824636 0.000627440 -0.002233452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002891680 -0.001178772 -0.000254296</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.078622868</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017880183</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">1</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">-1013.25593656981</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25595330774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016737931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25595325692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000050818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25595329451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25595343067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25595349988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25595350184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25595350190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25595350190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1013.25595350</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.008307313392e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.922515315245e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.120158020515e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353256.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230886 IEndB=      230886 NGot=   939524096 MDV=   327475521</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475521 LenY=   327405384</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="264">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="264">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="264">-18.801575 -18.799451 -18.744465 -14.211541 -9.982980 -9.982446 -9.960132 -9.942167 -9.942028 -9.939553 -9.938857 -9.926103 -9.925690 -9.923789 -9.923530 -9.920671 -9.918715 -9.915874 -9.912859 -9.912603 -9.905399 -9.901088 -9.879767 -1.109561 -0.953425 -0.938779 -0.825178 -0.796883 -0.762519 -0.745740 -0.731036 -0.720318 -0.692024 -0.667804 -0.653131 -0.648720 -0.618521 -0.590505 -0.578151 -0.571343 -0.549642 -0.534368 -0.508855 -0.491671 -0.472779 -0.468381 -0.457293 -0.452616 -0.446451 -0.439782 -0.429369 -0.424852 -0.420262 -0.408525 -0.392129 -0.385252 -0.379535 -0.373153 -0.365968 -0.360746 -0.359347 -0.354492 -0.352930 -0.350721 -0.342812 -0.335487 -0.332334 -0.327603 -0.314050 -0.301696 -0.298826 -0.293148 -0.278969 -0.268643 -0.263592 -0.254568 -0.237209 -0.228424 -0.222176 -0.213566 -0.196240 -0.140087 -0.108472 -0.069516 -0.056775 -0.038321 -0.026928 0.027560 0.050476 0.073016 0.075939 0.083555 0.094091 0.097862 0.103831 0.109607 0.111458 0.115487 0.124967 0.130921 0.134322 0.137731 0.138751 0.146482 0.152103 0.156304 0.160604 0.164557 0.171165 0.171730 0.180914 0.182202 0.186416 0.189787 0.191580 0.202905 0.210561 0.218794 0.226205 0.233047 0.235510 0.244700 0.246177 0.248990 0.256279 0.258758 0.263031 0.269421 0.277080 0.281491 0.297765 0.300435 0.303598 0.314140 0.317911 0.320118 0.330303 0.332411 0.341449 0.344274 0.344866 0.352649 0.355962 0.362249 0.366091 0.368671 0.372344 0.373549 0.377107 0.382089 0.385605 0.391707 0.397600 0.404526 0.422869 0.426069 0.428048 0.435293 0.440731 0.450921 0.456652 0.458641 0.463484 0.479461 0.489628 0.499308 0.502062 0.510027 0.519187 0.521307 0.533653 0.551823 0.555156 0.567347 0.574646 0.578893 0.591139 0.597355 0.602580 0.609853 0.621714 0.627339 0.640242 0.647735 0.652524 0.658000 0.679825 0.698999 0.702763 0.722092 0.731257 0.742726 0.763981 0.800618 0.815480 0.817027 0.837481 0.859956 0.864490 0.882731 0.892759 0.900228 0.911916 0.922186 0.929134 0.943185 0.958806 0.961904 0.975334 0.985435 1.000418 1.006611 1.018552 1.075329 1.078046 1.081358 1.103612 1.108879 1.115617 1.119226 1.132083 1.146311 1.164802 1.186529 1.199737 1.215034 1.217760 1.228861 1.247467 1.265229 1.293595 1.336245 1.362058 1.371098 1.416293 1.432499 1.452628 1.466641 1.566125 1.733040 1.754164 22.268324 22.373151 22.491270 22.526203 22.548154 22.574795 22.585135 22.612105 22.628893 22.634890 22.643478 22.657722 22.675249 22.680823 22.714681 22.725379 22.747397 22.773174 22.815164 31.342181 41.451576 41.551250 41.577389</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="264">29.116525 29.116842 29.116755 22.046895 15.954272 15.953691 15.954185 15.955285 15.953680 15.955556 15.954116 15.953529 15.953828 15.953324 15.955357 15.954878 15.952681 15.956220 15.956063 15.954373 15.954151 15.955787 15.955494 2.493713 2.818079 2.589036 1.569483 1.481403 1.502628 1.803242 1.550365 1.544919 1.647826 1.638334 1.455789 1.852379 1.583643 1.528001 1.492262 1.463367 1.666721 1.642350 1.559103 1.844444 1.609878 1.726952 1.733062 1.316240 1.570181 1.237558 1.236111 1.765086 1.353408 1.242011 1.182253 1.391198 1.219435 1.292406 1.315373 1.168884 1.315620 1.387962 1.193879 1.381316 1.337906 1.319641 1.406028 1.277381 1.459339 1.464305 1.169595 1.523685 1.397071 2.249409 1.562543 2.170411 2.334421 1.412794 1.582241 1.239677 2.347820 2.390094 1.751483 1.503408 1.757227 1.457514 1.574121 1.772960 2.496142 1.735724 1.258657 1.462660 1.637787 1.281185 1.580041 1.281168 1.248666 1.150986 1.509394 1.371143 1.179416 1.288191 1.074457 1.129499 1.320816 1.263810 1.448571 1.525913 1.322458 1.564759 1.374864 1.531577 1.508667 1.424783 1.785372 1.651114 1.469644 1.278507 1.732119 1.623515 1.463896 1.597550 1.329427 1.464370 1.311470 1.550026 1.444566 1.351289 1.801387 1.744688 1.887841 1.413206 1.514321 1.329700 1.488830 1.649467 1.687758 1.494243 1.670371 1.805889 2.019333 1.747899 1.760638 2.176964 1.648074 1.907309 2.252300 2.072239 1.779745 1.976694 2.169470 2.083539 1.773872 1.789769 1.941112 1.981523 1.754339 2.052309 1.706076 1.806991 2.144898 2.196772 2.461711 2.249745 2.190910 2.051506 2.060047 2.073198 2.015410 2.145018 2.058058 2.496689 2.104542 1.989841 2.129367 2.479585 2.473754 2.766603 2.441859 2.333530 2.068736 2.687004 2.313788 2.732678 2.400867 2.304772 2.504541 2.432566 2.417560 2.363236 2.264450 2.310917 2.203246 2.268483 2.469211 2.309927 2.396645 2.611136 2.646183 2.602582 2.751065 2.774667 2.906505 3.026406 2.833086 2.935751 2.928349 2.811967 2.898188 3.025690 2.989218 2.926008 2.671812 2.754030 2.712931 2.975380 2.745756 2.650346 2.713264 2.588656 2.736076 2.805350 2.816083 2.883353 2.911833 2.742697 2.911158 2.914141 3.048974 2.777718 2.732724 3.204821 2.703568 3.402869 2.817122 2.942959 3.016650 3.037384 4.866313 5.265483 5.286090 57.411970 57.410818 57.409651 57.413069 57.403402 57.409934 57.414346 57.410482 57.401782 57.395594 57.397611 57.393382 57.387847 57.393327 57.395426 57.396500 57.385254 57.395324 57.387151 80.066819 105.851431 105.838849 105.841728</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.008307313392D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7981.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T06:38:22.000+02:00</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N 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="40">-0.179060 -0.186676 -0.157968 0.032505 -0.546039 0.223363 -0.599975 -0.024643 0.402467 0.354793 -0.093655 0.396655 -0.454179 -0.471428 -0.445128 -0.847330 -0.816653 0.284230 0.140279 -0.355504 -0.373006 -0.232939 -0.212812 0.244944 0.229374 0.224748 0.234077 0.239028 0.244244 0.297654 0.238594 0.226700 0.234819 0.219550 0.248948 0.249151 0.262591 0.282253 0.241621 0.244408</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-9.98245 -9.96013 -9.94217 -9.94203 -9.93955 -9.93886 -9.92610 -9.92569 -9.92379 -9.92353 -9.92067 -9.91871 -9.91587 -9.91286 -9.91260 -9.90540 -9.90109 -9.87977 -1.10956 -0.95342 -0.93878 -0.82518 -0.79688 -0.76252 -0.74574 -0.73104 -0.72032 -0.69202 -0.66780 -0.65313 -0.64872 -0.61852 -0.59051 -0.57815 -0.57134 -0.54964 -0.53437 -0.50885 -0.49167 -0.47278 -0.46838 -0.45729 -0.45262 -0.44645 -0.43978 -0.42937 -0.42485 -0.42026 -0.40852 -0.39213 -0.38525 -0.37953 -0.37315 -0.36597 -0.36075 -0.35935 -0.35449 -0.35293 -0.35072 -0.34281 -0.33549 -0.33233 -0.32760 -0.31405 -0.30170 -0.29883 -0.29315 -0.27897 -0.26864 -0.26359 -0.25457 -0.23721 -0.22842 -0.22218 -0.21357 -0.19624</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.14009 -0.10847 -0.06952 -0.05677 -0.03832 -0.02693 0.02756 0.05048 0.07302 0.07594 0.08356 0.09409 0.09786 0.10383 0.10961 0.11146 0.11549 0.12497 0.13092 0.13432 0.13773 0.13875 0.14648 0.15210 0.15630 0.16060 0.16456 0.17117 0.17173 0.18091 0.18220 0.18642 0.18979 0.19158 0.20291 0.21056 0.21879 0.22621 0.23305 0.23551 0.24470 0.24618 0.24899 0.25628 0.25876 0.26303 0.26942 0.27708 0.28149 0.29777 0.30044 0.30360 0.31414 0.31791 0.32012 0.33030 0.33241 0.34145 0.34427 0.34487 0.35265 0.35596 0.36225 0.36609 0.36867 0.37234 0.37355 0.37711 0.38209 0.38561 0.39171 0.39760 0.40453 0.42287 0.42607 0.42805 0.43529 0.44073 0.45092 0.45665 0.45864 0.46348 0.47946 0.48963 0.49931 0.50206 0.51003 0.51919 0.52131 0.53365 0.55182 0.55516 0.56735 0.57465 0.57889 0.59114 0.59735 0.60258 0.60985 0.62171 0.62734 0.64024 0.64773 0.65252 0.65800 0.67983 0.69900 0.70276 0.72209 0.73126 0.74273 0.76398 0.80062 0.81548 0.81703 0.83748 0.85996 0.86449 0.88273 0.89276 0.90023 0.91192 0.92219 0.92913 0.94318 0.95881 0.96190 0.97533 0.98543 1.00042 1.00661 1.01855 1.07533 1.07805 1.08136 1.10361 1.10888 1.11562 1.11923 1.13208 1.14631 1.16480 1.18653 1.19974 1.21503 1.21776 1.22886 1.24747 1.26523 1.29360 1.33624 1.36206 1.37110 1.41629 1.43250 1.45263 1.46664 1.56613 1.73304 1.75416 22.26832 22.37315 22.49127 22.52620 22.54815 22.57480 22.58514 22.61210 22.62889 22.63489 22.64348 22.65772 22.67525 22.68082 22.71468 22.72538 22.74740 22.77317 22.81516 31.34218 41.45158 41.55125 41.57739</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="264">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="264">-18.80157 -18.79945 -18.74447 -14.21154 -9.98298 -9.98245 -9.96013 -9.94217 -9.94203 -9.93955 -9.93886 -9.92610 -9.92569 -9.92379 -9.92353 -9.92067 -9.91871 -9.91587 -9.91286 -9.91260 -9.90540 -9.90109 -9.87977 -1.10956 -0.95342 -0.93878 -0.82518 -0.79688 -0.76252 -0.74574 -0.73104 -0.72032 -0.69202 -0.66780 -0.65313 -0.64872 -0.61852 -0.59051 -0.57815 -0.57134 -0.54964 -0.53437 -0.50885 -0.49167 -0.47278 -0.46838 -0.45729 -0.45262 -0.44645 -0.43978 -0.42937 -0.42485 -0.42026 -0.40852 -0.39213 -0.38525 -0.37953 -0.37315 -0.36597 -0.36075 -0.35935 -0.35449 -0.35293 -0.35072 -0.34281 -0.33549 -0.33233 -0.32760 -0.31405 -0.30170 -0.29883 -0.29315 -0.27897 -0.26864 -0.26359 -0.25457 -0.23721 -0.22842 -0.22218 -0.21357 -0.19624 -0.14009 -0.10847 -0.06952 -0.05677 -0.03832 -0.02693 0.02756 0.05048 0.07302 0.07594 0.08356 0.09409 0.09786 0.10383 0.10961 0.11146 0.11549 0.12497 0.13092 0.13432 0.13773 0.13875 0.14648 0.15210 0.15630 0.16060 0.16456 0.17117 0.17173 0.18091 0.18220 0.18642 0.18979 0.19158 0.20291 0.21056 0.21879 0.22621 0.23305 0.23551 0.24470 0.24618 0.24899 0.25628 0.25876 0.26303 0.26942 0.27708 0.28149 0.29777 0.30044 0.30360 0.31414 0.31791 0.32012 0.33030 0.33241 0.34145 0.34427 0.34487 0.35265 0.35596 0.36225 0.36609 0.36867 0.37234 0.37355 0.37711 0.38209 0.38561 0.39171 0.39760 0.40453 0.42287 0.42607 0.42805 0.43529 0.44073 0.45092 0.45665 0.45864 0.46348 0.47946 0.48963 0.49931 0.50206 0.51003 0.51919 0.52131 0.53365 0.55182 0.55516 0.56735 0.57465 0.57889 0.59114 0.59735 0.60258 0.60985 0.62171 0.62734 0.64024 0.64773 0.65252 0.65800 0.67983 0.69900 0.70276 0.72209 0.73126 0.74273 0.76398 0.80062 0.81548 0.81703 0.83748 0.85996 0.86449 0.88273 0.89276 0.90023 0.91192 0.92219 0.92913 0.94318 0.95881 0.96190 0.97533 0.98543 1.00042 1.00661 1.01855 1.07533 1.07805 1.08136 1.10361 1.10888 1.11562 1.11923 1.13208 1.14631 1.16480 1.18653 1.19974 1.21503 1.21776 1.22886 1.24747 1.26523 1.29360 1.33624 1.36206 1.37110 1.41629 1.43250 1.45263 1.46664 1.56613 1.73304 1.75416 22.26832 22.37315 22.49127 22.52620 22.54815 22.57480 22.58514 22.61210 22.62889 22.63489 22.64348 22.65772 22.67525 22.68082 22.71468 22.72538 22.74740 22.77317 22.81516 31.34218 41.45158 41.55125 41.57739</array>
                        <matrix cols="264"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="264">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="264">1.13253 0.85914 0.97367 0.87704 1.34267 1.02237 1.00019 0.44106 0.26713 0.31021 1.13276 0.85883 0.99088 0.93145 1.02153 1.04476 1.21970 0.26290 0.37309 0.37146 1.13278 0.85879 0.99312 0.93529 0.94288 1.03662 1.30233 0.20014 0.36861 0.41310 1.15967 0.83046 0.89407 0.65410 0.94106 0.96173 1.00305 0.04575 0.31478 0.17974 1.17422 0.81414 0.71804 0.68650 0.86628 0.89455 0.92441 0.10530 0.15341 0.24922 1.17440 0.81370 0.75227 0.45630 0.91098 0.88889 0.77293 -0.05730 -0.08778 0.14453 1.17423 0.81414 0.71830 0.69506 0.91194 0.87647 0.89669 0.19787 0.12739 0.16038 1.17432 0.81371 0.74189 0.54070 0.89985 0.89468 0.81618 -0.02965 -0.05085 0.18760 1.17442 0.81380 0.75440 0.41004 0.91230 0.83247 0.82859 -0.08877 -0.00019 -0.00182 1.17438 0.81390 0.75186 0.42022 0.91727 0.88036 0.78799 -0.19303 -0.04855 0.17531 1.17458 0.81356 0.78101 0.44306 0.93469 0.79694 0.74760 0.16709 0.11309 0.14262 1.17444 0.81384 0.75928 0.41806 0.91572 0.89052 0.75251 -0.16825 -0.07425 0.15476 1.17442 0.81399 0.75629 0.54590 0.93201 0.90392 0.76775 0.14625 0.16203 0.23380 1.17438 0.81402 0.75195 0.54947 0.92847 0.90139 0.78759 0.13347 0.16579 0.23840 1.17438 0.81387 0.75163 0.62051 0.89841 0.82594 0.87912 0.01002 0.20404 0.19639 1.17419 0.81428 0.72172 0.73537 0.93505 0.88079 0.91575 0.27925 0.17028 0.21552 1.17419 0.81427 0.72502 0.72279 0.93797 0.86694 0.92802 0.22198 0.16227 0.23786 1.17438 0.81381 0.75650 0.45020 0.91097 0.76439 0.91746 -0.13999 0.17665 -0.12775 1.17438 0.81381 0.75937 0.43999 0.95011 0.85272 0.76606 -0.11696 0.21095 -0.03665 1.17439 0.81397 0.75459 0.56047 0.93364 0.76464 0.91141 0.10684 0.23696 0.08010 1.17438 0.81399 0.75506 0.57851 0.92119 0.74661 0.94621 0.13339 0.21771 0.08576 1.17443 0.81408 0.75778 0.54446 0.90992 0.73994 0.94878 -0.00935 0.22528 0.14827 1.17440 0.81413 0.75535 0.54363 0.93589 0.75910 0.91262 0.11174 0.23012 -0.02335 0.50829 0.24614 0.51552 0.24718 0.50916 0.27470 0.51363 0.24159 0.51669 0.25043 0.51644 0.24754 0.50261 0.19883 0.51211 0.25207 0.50851 0.26235 0.50910 0.25326 0.51395 0.27661 0.50403 0.23641 0.50585 0.25342 0.51568 0.21945 0.50610 0.20726 0.51443 0.24526 0.51380 0.24186</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N 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="40">-0.226016 -0.207357 -0.183658 0.015570 -0.586083 0.231077 -0.572465 0.011569 0.364760 0.320291 -0.114234 0.363368 -0.436367 -0.444935 -0.374304 -0.842202 -0.791308 0.303383 0.186205 -0.337001 -0.372814 -0.253587 -0.213634 0.245567 0.237302 0.216135 0.244775 0.232881 0.236018 0.298562 0.235822 0.229136 0.237648 0.209435 0.259557 0.240731 0.264872 0.286646 0.240313 0.244341</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">-2.05796095e-01 -1.09686987e+00 -2.68671300e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5231 -2.7880 -6.8289</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.3946</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.0177 -132.5759 -143.1783</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.2914 -16.3550 0.4793</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.5730 -2.9853 -13.5877 2.2914 -16.3550 0.4793</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.7807 -25.0103 -81.0215 -26.2269 -19.8220 -90.8154 -24.0776 -5.9003 -9.2401 -9.4538</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8485.1087 -1405.0775 -1565.4126 -218.5278 -670.0442 -122.1015 -269.9563 -543.4184 -266.3743 -1776.0479 -1992.3989 -479.5970 -26.5162 -57.2988 -37.3657</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1013.2559535</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.535E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.236E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.32159,-2.2194877,-10.1021023,1.7035961,-12.1595365,0.3563278</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H17N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2057961 -1.0968699 -2.686713</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.04219448"
                        y3="2.01140444"
                        z3="1.1735104">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004658 -0.000027104 -0.000019483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011185 -0.000007284 0.000014246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010114 -0.000010780 -0.000002978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000017296 0.000010703 0.000027668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009714 -0.000009280 0.000003687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004200 -0.000002611 0.000000893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004274 0.000010058 -0.000019708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006033 -0.000035493 -0.000003522</array>
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                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
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      </module>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288762</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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>
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         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H17NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
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                  <atom elementType="H"
                        id="a39"
                        x3="4.3365"
                        y3="0.11692"
                        z3="-3.14031"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.26606"
                        y3="-0.32991"
                        z3="-1.57919"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <formula concise="C19H17NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.2081999999998</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/C19H17NO3/c1-12-7-8-13(2)18-16(12)10-9-15(19(18)21)11-14-5-3-4-6-17(14)20(22)23/h3-8,11H,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,22,23,20,21,13,14,7,5,15,10,12,18,9,6,19,8,11,4,1,2,3/E:(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:40O1O1O1NCC3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s6;s1s8s9;s8;s10;s12s13;s9;s10;s12;s15;s4s18;s18;s19;s20;s21s22;s5;s5;s7;s7;s13;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27010.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=000288762-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">000288762</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 14 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="40">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 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="40">0 0 0 2 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="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000169 0.000042 0.109156 0.027142</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">-7.950086e-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">1780.7940465898</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">620</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="-1.042194"
                                 y3="2.011404"
                                 z3="1.17351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.673821"
                                 y3="0.037721"
                                 z3="2.907882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.408276"
                                 y3="-0.007153"
                                 z3="2.687447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.599266"
                                 y3="0.053935"
                                 z3="2.18867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.257985"
                                 y3="-1.67594"
                                 z3="-0.744989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.550998"
                                 y3="-0.91875"
                                 z3="-0.477759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.127764"
                                 y3="-0.727239"
                                 z3="-1.206491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.48897"
                                 y3="0.410139"
                                 z3="0.061729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.085671"
                                 y3="0.353268"
                                 z3="-0.167523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.805207"
                                 y3="-1.533966"
                                 z3="-0.74575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.153824"
                                 y3="0.99426"
                                 z3="0.412198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.696164"
                                 y3="1.150712"
                                 z3="0.311515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.983361"
                                 y3="-0.791456"
                                 z3="-0.495286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.927083"
                                 y3="0.523013"
                                 z3="0.010376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.289908"
                                 y3="0.75795"
                                 z3="0.350294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.90772"
                                 y3="-2.951986"
                                 z3="-1.284667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.728783"
                                 y3="2.559852"
                                 z3="0.872563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.630503"
                                 y3="0.380686"
                                 z3="-0.136259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.751844"
                                 y3="0.121926"
                                 z3="0.712194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.894599"
                                 y3="0.367749"
                                 z3="-1.538486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.048921"
                                 y3="-0.124461"
                                 z3="0.207371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.17874"
                                 y3="0.110899"
                                 z3="-2.056569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.2650"
                                 y3="-0.134753"
                                 z3="-1.18248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.93157"
                                 y3="-2.204665"
                                 z3="0.174488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.419608"
                                 y3="-2.452885"
                                 z3="-1.512046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.427543"
                                 y3="-0.274759"
                                 z3="-2.174883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.799699"
                                 y3="-1.2992"
                                 z3="-1.38402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.958375"
                                 y3="-1.249058"
                                 z3="-0.702483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.858029"
                                 y3="1.07429"
                                 z3="0.185226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.230993"
                                 y3="1.463068"
                                 z3="1.189417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.962927"
                                 y3="-3.265736"
                                 z3="-1.355957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.465684"
                                 y3="-3.044557"
                                 z3="-2.295651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.3855"
                                 y3="-3.679269"
                                 z3="-0.635512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.755391"
                                 y3="2.964081"
                                 z3="0.821651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.385532"
                                 y3="2.580151"
                                 z3="1.921317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.046029"
                                 y3="3.239105"
                                 z3="0.333477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.074737"
                                 y3="0.612202"
                                 z3="-2.220249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.858704"
                                 y3="-0.311191"
                                 z3="0.917243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.336504"
                                 y3="0.116916"
                                 z3="-3.140314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.266056"
                                 y3="-0.329906"
                                 z3="-1.579191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C19H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.2081999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17NO3/c1-12-7-8-13(2)18-16(12)10-9-15(19(18)21)11-14-5-3-4-6-17(14)20(22)23/h3-8,11H,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,22,23,20,21,13,14,7,5,15,10,12,18,9,6,19,8,11,4,1,2,3/E:(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:40O1O1O1NCC3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s6;s1s8s9;s8;s10;s12s13;s9;s10;s12;s15;s4s18;s18;s19;s20;s21s22;s5;s5;s7;s7;s13;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 6.290970 0.000000 4.274614 2.276686 0.000000 5.138617 1.293135 1.292659 0.000000 4.162176 7.174010 5.292253 5.932260 0.000000 3.686324 8.035883 5.953481 6.773604 1.522048 0.000000 3.741758 6.369337 4.702422 5.101775 1.546097 2.537674 0.000000 2.427605 7.716531 5.572391 6.458899 2.553007 1.435563 2.911581 0.000000 2.412439 5.532523 3.698006 4.241061 2.501312 2.943858 1.514102 2.585453 0.000000 4.887479 9.365529 7.261224 8.121482 2.551176 1.422445 3.792977 2.482750 4.362904 0.000000 1.275398 6.411307 4.343748 5.160613 2.912027 2.530558 2.576143 1.498880 1.511058 3.842213 0.000000 2.920168 8.833828 6.652059 7.612485 3.879546 2.493398 4.308656 1.438109 3.894569 2.887420 2.549138 0.000000 5.116024 10.272792 8.085865 9.032153 3.837068 2.435755 4.907826 2.824196 5.207006 1.414956 4.321766 2.465729 0.000000 4.319786 10.040339 7.826575 8.812697 4.343760 2.821832 5.106599 2.441265 5.018781 2.462010 3.823744 1.414161 1.409500 0.000000 2.772640 4.302424 2.701558 3.034534 3.689881 4.271950 2.576657 3.805806 1.371892 5.693364 2.455911 5.001668 6.516868 6.230708 0.000000 6.236114 10.007930 8.021318 8.800822 2.990091 2.574071 4.386762 3.889668 5.302819 1.520435 5.102563 4.407344 2.539294 3.846018 6.591818 0.000000 2.758464 9.005966 6.895420 7.855702 5.163647 3.912955 5.300450 2.610719 4.527787 4.402740 3.048512 1.517074 3.830958 2.515552 5.357880 5.921657 0.000000 4.226516 3.682332 2.858867 2.539796 4.440788 5.352860 3.159261 5.123385 2.545172 6.742087 3.872778 6.389065 7.711922 7.560348 1.475214 7.427914 6.797573 0.000000 5.173562 2.382893 2.392376 1.485895 5.518523 6.498062 4.410645 6.281236 3.777333 7.872522 4.991647 7.529394 8.865443 8.716490 2.568390 8.491485 7.869497 1.429767 0.000000 5.055182 4.800493 4.270313 3.806143 4.695770 5.695151 3.231702 5.616520 3.125672 7.009447 4.537335 6.890116 8.030833 7.975073 2.508940 7.573415 7.381576 1.426939 2.420921 0.000000 6.526640 2.731257 3.624575 2.461477 6.564384 7.671966 5.400038 7.558228 5.000262 9.016137 6.306151 8.838180 10.078953 9.998934 3.863839 9.510126 9.203049 2.494394 1.413493 2.816272 0.000000 6.426778 4.989613 5.064994 4.284984 5.871202 6.988719 4.468902 7.002506 4.514471 8.256345 5.942338 8.288736 9.337877 9.346556 3.815366 8.681471 8.781008 2.481414 2.801501 1.408332 2.436808 0.000000 7.066638 4.136460 4.811807 3.764960 6.716844 7.886768 5.425267 7.872040 5.300354 9.187883 6.709618 9.175342 10.292347 10.282710 4.352892 9.596147 9.611047 2.881116 2.438302 2.449092 1.406585 1.415746 0.000000 4.334227 6.627228 4.722139 5.448548 1.109745 2.168306 2.176234 3.045556 2.773945 3.091030 3.215435 4.349748 4.343129 4.840587 3.707150 3.397807 5.568872 4.412365 5.257045 4.918451 6.332030 6.037774 6.672584 0.000000 5.223459 7.928982 6.186279 6.720755 1.103695 2.168724 2.177172 3.437617 3.456603 2.668840 3.956787 4.636161 4.061340 4.845216 4.595568 2.547843 6.012169 5.130820 6.190381 5.154518 7.086594 6.181504 7.082820 1.773187 0.000000 4.100741 7.208055 5.635223 5.946749 2.167381 2.793567 1.110130 3.117852 2.165017 3.877710 2.971680 4.347186 4.882981 5.065339 3.223763 4.480141 5.312262 3.733261 5.095081 3.443028 5.974059 4.623913 5.780096 3.081903 2.483501 0.000000 4.570955 5.934358 4.564400 4.736313 2.187317 3.491879 1.104012 3.978363 2.172637 4.654854 3.507508 5.393486 5.872941 6.169346 2.734962 4.990127 6.363301 2.780426 3.889585 2.681638 4.687049 3.722717 4.619033 2.499221 2.504537 1.783554 0.000000 6.190218 11.301952 9.112343 10.070008 4.719926 3.430717 5.875572 3.920934 6.275677 2.172367 5.418367 3.450317 1.096806 2.170707 7.594342 2.728386 4.686112 8.760451 9.908040 9.038148 11.101942 10.317177 11.288765 5.191438 4.764976 5.805801 6.792538 0.000000 5.004713 10.927360 8.704161 9.720871 5.439620 3.917679 6.165900 3.436118 5.997656 3.447288 4.710357 2.166899 2.170057 1.095965 7.156837 4.709054 2.685706 8.522888 9.671316 8.948680 10.972650 10.329109 11.271831 5.917910 5.917878 6.072909 7.240258 2.489185 0.000000 2.338441 4.103389 2.406582 2.931361 4.448630 4.770324 3.519097 4.027215 2.093969 6.171742 2.551706 5.014494 6.821972 6.340011 1.097629 7.212501 5.089470 2.210791 2.895012 3.377686 4.249851 4.588464 4.944910 4.377102 5.445941 4.133921 3.799831 7.913402 7.170340 0.000000 7.044044 11.043553 9.016768 9.843564 4.077662 3.478071 5.463068 4.652134 6.324390 2.170644 5.981906 4.887757 2.619777 4.027750 7.628846 1.103170 6.358214 8.511418 9.576050 8.658882 10.608897 9.770496 10.697833 4.440718 3.638709 5.494205 6.088999 2.341994 4.691724 8.197875 0.000000 6.593263 10.140450 8.280126 8.923189 3.025161 2.942862 4.206892 4.294896 5.355956 2.190743 5.384161 4.944767 3.259006 4.492327 6.638956 1.107273 6.443307 7.318385 8.436021 7.257433 9.342943 8.273529 9.269895 3.637133 2.269480 4.112988 4.697961 3.460565 5.370565 7.383980 1.781483 0.000000 6.414624 9.556375 7.621964 8.408316 2.924317 2.888208 4.433209 4.244192 5.341292 2.188751 5.283933 4.931743 3.303375 4.522480 6.520749 1.105919 6.427967 7.274942 8.197992 7.525514 9.191658 8.579190 9.364503 2.975286 2.477309 4.765486 4.872462 3.539788 5.420640 7.147447 1.782786 1.779143 0.000000 3.849575 10.090886 7.976688 8.951982 6.017973 4.650182 6.257327 3.498109 5.588443 4.857162 4.125425 2.161136 3.986270 2.578073 6.452506 6.336795 1.104499 7.883080 8.970110 8.416266 10.297619 9.810377 10.678368 6.461916 6.776217 6.180580 7.341633 4.639040 2.278631 6.182644 6.602702 6.890910 6.937869 0.000000 2.524663 8.508257 6.391346 7.432405 5.454352 4.323693 5.597773 2.995137 4.622933 4.920908 3.126182 2.175144 4.445308 3.203107 5.258162 6.415259 1.103684 6.727848 7.645063 7.503666 9.021781 8.896010 9.583108 5.654008 6.401897 5.803367 6.594754 5.307230 3.375629 4.805815 6.884991 7.030404 6.761488 1.798105 0.000000 2.495648 8.744856 6.769698 7.599144 5.340211 4.265081 5.159424 2.896068 4.287960 4.952099 2.936999 2.187360 4.548134 3.319626 4.995674 6.456819 1.103699 6.372929 7.488078 6.858571 8.766852 8.227714 9.096936 5.842161 6.200802 5.049315 6.191578 5.449640 3.551865 4.709550 6.988680 6.824429 6.994146 1.798853 1.752347 0.000000 4.815665 5.777802 4.957855 4.698342 4.303373 5.174699 2.769985 5.106435 2.870037 6.430702 4.183223 6.324802 7.400169 7.349090 2.691633 7.026275 6.858547 2.169214 3.413544 1.093952 3.909192 2.169084 3.436959 4.765227 4.701782 2.655214 2.445089 8.384437 8.302326 3.614097 8.081715 6.638813 7.123363 7.838057 7.130212 6.296378 0.000000 7.285775 2.342719 3.889925 2.618187 7.434569 8.546242 6.365622 8.422344 5.911525 9.881898 7.150862 9.685018 10.944234 10.855943 4.726351 10.353997 10.008236 3.465522 2.160670 3.908642 1.092948 3.441511 2.189167 7.088353 7.966312 7.005674 5.644954 11.964383 11.821051 4.963646 11.445718 10.234168 9.960437 11.108355 9.737758 9.604148 5.001491 0.000000 7.150423 6.058113 6.139728 5.380108 6.344306 7.456506 4.937809 7.544942 5.192584 8.645624 6.598013 8.803841 9.730426 9.793151 4.677287 8.990485 9.333808 3.464731 3.896623 2.169760 3.431151 1.095184 2.181411 6.643061 6.510604 4.876639 4.195109 10.667401 10.765885 5.495716 10.055132 8.460644 8.961830 10.318240 9.556018 8.735965 2.491469 4.354783 0.000000 8.152890 4.775373 5.761149 4.632049 7.688881 8.905073 6.416986 8.938163 6.376260 10.177167 7.795747 10.247577 11.310935 11.337573 5.446870 10.510365 10.689182 3.975455 3.431597 3.443124 2.171504 2.186112 1.094339 7.641723 7.973768 6.720280 5.555059 12.290247 12.332006 6.019286 11.608574 10.128643 10.259693 11.751029 10.671229 10.154362 4.343464 2.529519 2.521889 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H17NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.929861"
                                 y3="-2.235652"
                                 z3="-0.700146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.836443"
                                 y3="-1.633179"
                                 z3="1.741791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.560273"
                                 y3="-1.655387"
                                 z3="1.698724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.702298"
                                 y3="-1.219232"
                                 z3="1.278586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.467932"
                                 y3="1.636784"
                                 z3="0.727587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.699663"
                                 y3="0.808117"
                                 z3="0.391757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.347257"
                                 y3="1.440803"
                                 z3="-0.319358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.535265"
                                 y3="-0.47779"
                                 z3="-0.224893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.003354"
                                 y3="-0.028667"
                                 z3="-0.420521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.996823"
                                 y3="1.301123"
                                 z3="0.704281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.1513"
                                 y3="-1.002524"
                                 z3="-0.4614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.683863"
                                 y3="-1.274377"
                                 z3="-0.563019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.116386"
                                 y3="0.505473"
                                 z3="0.364253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.961375"
                                 y3="-0.746491"
                                 z3="-0.264436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.265104"
                                 y3="-0.567098"
                                 z3="-0.407595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.205038"
                                 y3="2.642954"
                                 z3="1.388283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.608446"
                                 y3="-2.639162"
                                 z3="-1.221192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.539464"
                                 y3="0.170111"
                                 z3="-0.501332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.72219"
                                 y3="-0.170281"
                                 z3="0.226355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.673834"
                                 y3="1.229877"
                                 z3="-1.447373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.956849"
                                 y3="0.48785"
                                 z3="0.025254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.893991"
                                 y3="1.903554"
                                 z3="-1.649306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.044676"
                                 y3="1.532244"
                                 z3="-0.912835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.080559"
                                 y3="1.351622"
                                 z3="1.727667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.729974"
                                 y3="2.707268"
                                 z3="0.787095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.715657"
                                 y3="1.815738"
                                 z3="-1.297159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.536379"
                                 y3="2.044305"
                                 z3="-0.047667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.123854"
                                 y3="0.873953"
                                 z3="0.592752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.849553"
                                 y3="-1.3344"
                                 z3="-0.522586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.311389"
                                 y3="-1.662648"
                                 z3="-0.358428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.274116"
                                 y3="2.807315"
                                 z3="1.605171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.861136"
                                 y3="3.486964"
                                 z3="0.759449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.655479"
                                 y3="2.708107"
                                 z3="2.345777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.618317"
                                 y3="-2.971637"
                                 z3="-1.520418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.170436"
                                 y3="-3.387919"
                                 z3="-0.538822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.950927"
                                 y3="-2.638725"
                                 z3="-2.107656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.805713"
                                 y3="1.486398"
                                 z3="-2.061616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.819828"
                                 y3="0.170847"
                                 z3="0.616279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.952369"
                                 y3="2.707436"
                                 z3="-2.390788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.996711"
                                 y3="2.048743"
                                 z3="-1.069154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C19H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.2081999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17NO3/c1-12-7-8-13(2)18-16(12)10-9-15(19(18)21)11-14-5-3-4-6-17(14)20(22)23/h3-8,11H,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,22,23,20,21,13,14,7,5,15,10,12,18,9,6,19,8,11,4,1,2,3/E:(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:40O1O1O1NCC3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s6;s1s8s9;s8;s10;s12s13;s9;s10;s12;s15;s4s18;s18;s19;s20;s21s22;s5;s5;s7;s7;s13;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5201100 0.1289410 0.1177301</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= 14878 NPrTT= 76779 LenC2= 12619 LenP2D= 39931.</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= 264 RedAO= T EigKep= 3.69D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40.</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">-1012.73182458955</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.11542618113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.616398408423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.84753243176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.267893749364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.04020367846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.192671246696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.03159265942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008611019036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.02271516990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008877489525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.22391261308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201197443182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25260270652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028690093443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25501948314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002416776621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25589496625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000875483103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25592901292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034046678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25594366745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014654528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25594747113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003803682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25595133893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003867794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25601525652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063917593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25601470009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000556427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25601523224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000532141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25601491200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000320237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25601577280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000860800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25601583585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25601583777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25601583784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.25601583785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1013.25601584</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.008307086449e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.922514860323e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.120157711446e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353692.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231322 IEndB=      231322 NGot=   939524096 MDV=   327475085</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475085 LenY=   327404948</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523428 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=621134302.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.14D+03 1.59D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.10D+03 1.26D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 2.19D+00 1.38D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.83D-03 3.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 3.04D-07 4.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 3.55D-11 5.40D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 5.16D-15 3.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 588 with 123 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 251.09 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">384.549 -10.635 215.882 0.097 -5.773 152.848</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">731.509 -12.263 452.815 -17.440 -26.536 293.722</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">PT4175.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T06:55:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-18.80158 -18.79946 -18.74447 -14.21155 -9.98298 -9.98246 -9.96014 -9.94217 -9.94204 -9.93956 -9.93887 -9.92611 -9.92569 -9.92379 -9.92353 -9.92067 -9.91872 -9.91587 -9.91286 -9.91260 -9.90540 -9.90109 -9.87977 -1.10956 -0.95343 -0.93878 -0.82519 -0.79688 -0.76252 -0.74574 -0.73104 -0.72032 -0.69203 -0.66781 -0.65313 -0.64872 -0.61852 -0.59051 -0.57815 -0.57134 -0.54965 -0.53437 -0.50886 -0.49167 -0.47278 -0.46838 -0.45730 -0.45262 -0.44645 -0.43978 -0.42937 -0.42485 -0.42026 -0.40853 -0.39213 -0.38525 -0.37954 -0.37315 -0.36597 -0.36075 -0.35935 -0.35450 -0.35293 -0.35072 -0.34281 -0.33549 -0.33233 -0.32760 -0.31405 -0.30169 -0.29882 -0.29315 -0.27897 -0.26865 -0.26360 -0.25457 -0.23721 -0.22843 -0.22218 -0.21357 -0.19624</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.14009 -0.10847 -0.06952 -0.05678 -0.03832 -0.02693 0.02756 0.05047 0.07302 0.07594 0.08356 0.09409 0.09787 0.10383 0.10961 0.11145 0.11548 0.12496 0.13092 0.13432 0.13773 0.13875 0.14649 0.15210 0.15631 0.16060 0.16453 0.17116 0.17173 0.18092 0.18220 0.18641 0.18979 0.19158 0.20289 0.21056 0.21878 0.22620 0.23302 0.23551 0.24468 0.24615 0.24899 0.25627 0.25875 0.26301 0.26945 0.27707 0.28149 0.29775 0.30040 0.30360 0.31412 0.31791 0.32011 0.33032 0.33242 0.34144 0.34426 0.34488 0.35260 0.35595 0.36225 0.36602 0.36867 0.37233 0.37356 0.37711 0.38209 0.38562 0.39171 0.39767 0.40456 0.42289 0.42605 0.42805 0.43530 0.44074 0.45093 0.45663 0.45863 0.46348 0.47944 0.48963 0.49932 0.50206 0.51002 0.51917 0.52129 0.53363 0.55181 0.55515 0.56733 0.57464 0.57890 0.59113 0.59733 0.60256 0.60986 0.62172 0.62734 0.64023 0.64772 0.65253 0.65799 0.67982 0.69901 0.70276 0.72209 0.73128 0.74274 0.76400 0.80062 0.81549 0.81702 0.83748 0.85996 0.86450 0.88272 0.89277 0.90022 0.91190 0.92219 0.92913 0.94318 0.95880 0.96190 0.97533 0.98543 1.00041 1.00657 1.01857 1.07535 1.07804 1.08131 1.10366 1.10887 1.11561 1.11923 1.13206 1.14632 1.16477 1.18652 1.19974 1.21505 1.21775 1.22885 1.24746 1.26522 1.29357 1.33623 1.36207 1.37108 1.41631 1.43250 1.45261 1.46670 1.56613 1.73303 1.75416 22.26832 22.37315 22.49126 22.52620 22.54814 22.57480 22.58513 22.61210 22.62889 22.63488 22.64347 22.65772 22.67524 22.68082 22.71468 22.72538 22.74739 22.77317 22.81517 31.34218 41.45157 41.55125 41.57739</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N 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="40">-0.225987 -0.207352 -0.183659 0.015624 -0.586238 0.231139 -0.572346 0.011593 0.364614 0.320331 -0.114252 0.363370 -0.436454 -0.444772 -0.374157 -0.842197 -0.791304 0.303205 0.186080 -0.337026 -0.372620 -0.253511 -0.213638 0.245607 0.237327 0.216119 0.244769 0.232868 0.235957 0.298486 0.235810 0.229135 0.237644 0.209429 0.259557 0.240731 0.264880 0.286580 0.240300 0.244357</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.225987 -0.207352 -0.183659 0.015624 -0.103303 0.231139 -0.111458 0.011593 0.364614 0.320331 -0.114252 0.363370 -0.203586 -0.208814 -0.075671 -0.139607 -0.081588 0.303205 0.186080 -0.072146 -0.086041 -0.013210 0.030718</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">4.94070214e-01 2.68710292e+00 -9.99892116e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.84548784e+02 -1.06351166e+01 2.15881748e+02 9.74740308e-02 -5.77314962e+00 1.52847736e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.7680 -0.0004 -0.0003 0.0003 3.1970 6.6568 19.6313 31.1088 44.7546</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">19.4923 31.1022 44.7152 62.2471 75.4319 79.9182 123.1164 134.1139 163.8571 179.4763 183.2500 205.9336 211.7834 227.6770 274.6696 284.2180 317.5511 325.1313 345.1378 371.9845 385.4514 414.7794 433.8155 434.3174 455.8308 475.8342 484.9173 519.6025 542.0269 551.5662 572.0013 590.1720 623.7606 648.2306 667.3661 682.7582 712.9325 723.0183 741.6619 777.7850 782.8833 790.2937 808.8648 827.5952 837.0720 880.8022 892.4776 908.4239 940.5540 960.2773 964.1105 978.9920 1000.4297 1003.5060 1022.4624 1036.9353 1040.9993 1042.7168 1050.7797 1061.6977 1066.8156 1136.1271 1144.6476 1169.8344 1176.0169 1183.0896 1201.8118 1216.4002 1222.4885 1252.2265 1261.3038 1279.1443 1283.8425 1307.2382 1330.2788 1354.3923 1364.9039 1372.8853 1384.4687 1393.6160 1402.4788 1404.8107 1432.7838 1449.3894 1457.7755 1459.3338 1460.6564 1467.9866 1469.6137 1479.4556 1482.2117 1528.3468 1567.2504 1580.0129 1601.9371 1605.5215 1635.7846 2963.0284 2972.9101 2973.5486 2988.3844 3047.8882 3053.1674 3055.4249 3078.1473 3083.7537 3085.1878 3115.4055 3118.3766 3141.6312 3144.1505 3160.0541 3171.8831 3187.0663</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">6.6830 5.1996 7.7593 5.5628 4.8919 6.1185 3.0352 4.1667 3.1723 3.7613 1.2229 1.2296 2.8352 3.3263 4.7893 3.9956 3.0872 3.3896 4.2611 5.8903 7.1075 3.1424 4.8256 3.6981 4.6303 4.4206 3.8384 4.1509 3.8434 3.7830 4.5074 4.7006 3.3571 6.7186 5.3332 4.6501 3.7949 4.4185 5.1106 3.8291 1.9729 3.1148 3.3988 1.2891 3.2379 2.4627 1.6332 1.7020 2.8720 1.3427 1.9092 1.3685 1.3871 1.8983 1.5144 2.4653 2.0331 1.6286 2.0168 2.9681 2.1614 2.0082 1.8223 1.2555 1.2155 1.5658 6.3067 1.8804 1.7800 3.3378 1.8759 1.7209 2.1439 1.5516 1.7671 4.9895 4.1253 2.7948 2.9579 3.2447 1.2515 1.2722 2.5685 1.0582 1.2810 1.0975 1.1357 2.3741 2.3772 1.0911 1.1087 8.0399 6.1955 5.7405 7.1135 6.7671 8.8630 1.0682 1.0397 1.0629 1.0366 1.0964 1.0959 1.0933 1.0957 1.0982 1.1009 1.0875 1.0874 1.0868 1.0965 1.0910 1.0962 1.0972</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0015 0.0030 0.0091 0.0127 0.0164 0.0230 0.0271 0.0442 0.0502 0.0714 0.0242 0.0307 0.0749 0.1016 0.2129 0.1902 0.1834 0.2111 0.2991 0.4802 0.6222 0.3185 0.5351 0.4110 0.5668 0.5897 0.5318 0.6603 0.6653 0.6781 0.8689 0.9646 0.7696 1.6634 1.3995 1.2772 1.1365 1.3609 1.6563 1.3648 0.7124 1.1462 1.3102 0.5202 1.3367 1.1257 0.7664 0.8275 1.4969 0.7295 1.0455 0.7728 0.8179 1.1263 0.9328 1.5618 1.2981 1.0433 1.3120 1.9712 1.4493 1.5273 1.4067 1.0124 0.9905 1.2913 5.3669 1.6393 1.5673 3.0837 1.7583 1.6590 2.0820 1.5622 1.8425 5.3926 4.5281 3.1036 3.3404 3.7129 1.4503 1.4793 3.1066 1.3097 1.6039 1.3771 1.4276 3.0144 3.0250 1.4070 1.4351 11.0648 8.9661 8.4435 10.7553 10.2774 13.9728 5.5257 5.4141 5.5371 5.4544 6.0010 6.0187 6.0133 6.1166 6.1528 6.1740 6.2189 6.2300 6.3198 6.3866 6.4191 6.4980 6.5664</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.7343 0.9539 0.7130 0.3577 2.1719 2.3473 0.6926 0.9305 0.4634 1.0182 0.9049 1.2060 2.5428 1.9901 3.4709 6.2182 0.6153 4.0853 4.1217 1.0625 2.1321 2.6949 1.2196 0.1627 2.1232 6.4933 11.5969 10.3933 2.1464 3.4545 10.8756 1.4363 1.5936 10.0089 9.5108 16.0678 3.9718 8.9727 7.2059 1.8411 34.0623 31.8415 5.4493 21.2892 19.9283 44.5715 13.1500 3.0832 10.9886 0.0090 23.8475 4.0212 0.3908 2.6291 7.8790 11.1303 0.6836 11.3564 6.7674 7.5060 9.8775 3.6984 65.5444 15.2822 10.7780 11.5733 234.8684 11.3811 112.9647 1.7035 9.0389 165.0334 68.8536 14.9186 6.5858 55.0668 107.6864 0.6427 23.9924 19.6796 17.9736 13.5778 2.9892 12.2335 6.8284 10.8035 8.7121 49.2654 94.9605 13.8917 27.4857 125.9324 32.5751 55.4161 8.9635 15.8048 7.3393 11.6580 37.9781 17.3278 26.8317 25.4800 21.3672 21.3234 8.8789 16.8420 46.7980 8.6595 12.0017 2.7018 42.2272 12.9948 8.3034 8.1498</array>
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                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="40">15.99491 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">307.12084</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99996 -0.00504 0.00701 0.00471 0.99892 0.0462 -0.00723 -0.04617 0.99891</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.02496 0.00619 0.00565</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.52011 0.12894 0.11773</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">818589.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="114">28.05 44.75 64.34 89.56 108.53 114.98 177.14 192.96 235.75 258.23 263.66 296.29 304.71 327.58 395.19 408.93 456.88 467.79 496.58 535.20 554.58 596.77 624.16 624.89 655.84 684.62 697.69 747.59 779.85 793.58 822.98 849.12 897.45 932.66 960.19 982.34 1025.75 1040.26 1067.08 1119.06 1126.39 1137.05 1163.77 1190.72 1204.36 1267.28 1284.07 1307.02 1353.25 1381.62 1387.14 1408.55 1439.39 1443.82 1471.09 1491.92 1497.76 1500.23 1511.84 1527.54 1534.91 1634.63 1646.89 1683.13 1692.02 1702.20 1729.14 1750.13 1758.89 1801.67 1814.73 1840.40 1847.16 1880.82 1913.97 1948.67 1963.79 1975.27 1991.94 2005.10 2017.85 2021.21 2061.45 2085.35 2097.41 2099.65 2101.56 2112.10 2114.44 2128.60 2132.57 2198.95 2254.92 2273.28 2304.83 2309.98 2353.53 4263.13 4277.35 4278.27 4299.61 4385.23 4392.82 4396.07 4428.76 4436.83 4438.89 4482.37 4486.64 4520.10 4523.73 4546.61 4563.63 4585.47</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.311784</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.331886</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.332831</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.261910</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1012.944232</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1012.924129</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1012.923185</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1012.994106</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">78.570</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">149.266</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.063</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.964</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">206.484</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">72.608</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">71.239</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.685</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.758</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.038</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.385</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.965</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.006</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.893</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.930</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.051</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.919</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.886</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.887</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.505</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.868</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.334</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.631</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.863</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.295</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.831</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.079</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.823</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.028</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.799</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.897</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.677</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.720</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.567</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.703</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.508</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.704</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.323</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.709</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.284</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.585</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.188</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.744</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.530</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.072</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.754</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.501</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.018</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.438</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.910</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.397</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.846</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.395</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.845</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.814</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.348</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.778</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.832</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.304</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.721</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.841</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.283</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.697</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.207</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.611</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.897</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.157</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.561</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.907</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.136</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.541</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.092</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.500</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.948</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.053</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.467</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.872263e+23</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">22.940648</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">52.822793</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.422130e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">7.625447</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">17.558240</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.211553e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.325419</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.169986</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.976747e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.989782</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.094568</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2558 6.8299 -2.5415</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.3949</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.8764 -134.5586 -136.8256</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.0881 13.6627 3.1796</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.2104 -5.4718 -7.7387 -12.0881 13.6627 3.1796</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.3744 15.4568 0.4260 11.5938 71.4406 -38.7614 4.0396 19.0527 -12.2636 8.0586</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8701.3344 -1926.1432 -910.0852 -352.9761 211.8375 5.0606 -24.8308 -6.2873 -5.7326 -1848.6886 -1855.5493 -466.1480 88.4779 78.6169 -58.2311</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="81">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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         </module>
      </module>
   </module>
</module>
