<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000081552</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.1322"
                        y3="-1.6957"
                        z3="0.0130"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.5021"
                        y3="2.0572"
                        z3="-1.1690"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.3007"
                        y3="-1.2762"
                        z3="1.4649"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.4947"
                        y3="-1.9827"
                        z3="-2.2818"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.4308"
                        y3="0.3517"
                        z3="0.1478"/>
                  <atom elementType="C" id="a6" x3="3.3385" y3="0.9716" z3="0.1088"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.5524"
                        y3="-0.4097"
                        z3="0.3302"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.9603"
                        y3="0.5450"
                        z3="-0.1760"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.0361"
                        y3="1.4329"
                        z3="-0.1431"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.1707"
                        y3="-0.8133"
                        z3="0.0415"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4580"
                        y3="-1.2890"
                        z3="0.2930"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.4330"
                        y3="1.8508"
                        z3="0.1460"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.8548"
                        y3="-0.8713"
                        z3="0.5817"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.3758"
                        y3="1.0609"
                        z3="-0.4407"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.8219"
                        y3="0.6004"
                        z3="0.0492"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.7200"
                        y3="1.3747"
                        z3="0.3979"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.9306"
                        y3="0.0164"
                        z3="0.6151"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.7196"
                        y3="-0.2202"
                        z3="0.7113"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.2520"
                        y3="1.6720"
                        z3="-0.7161"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.0864"
                        y3="0.0377"
                        z3="0.6054"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.6189"
                        y3="1.9298"
                        z3="-0.8222"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.5360"
                        y3="1.1127"
                        z3="-0.1614"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.1220"
                        y3="-2.2389"
                        z3="-1.2561"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.2771"
                        y3="-3.1930"
                        z3="-1.1826"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.0379"
                        y3="-1.0238"
                        z3="2.8433"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.8703"
                        y3="2.4966"
                        z3="-0.3074"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.6072"
                        y3="-2.3541"
                        z3="0.4621"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.2922"
                        y3="2.9167"
                        z3="-0.0212"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.0428"
                        y3="-1.9290"
                        z3="0.7544"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.1963"
                        y3="-0.4396"
                        z3="0.7422"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.5580"
                        y3="2.0653"
                        z3="0.4240"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.9328"
                        y3="-0.3534"
                        z3="0.8109"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.6125"
                        y3="2.3515"
                        z3="-1.2581"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.8070"
                        y3="-0.5951"
                        z3="1.1165"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.9706"
                        y3="2.7665"
                        z3="-1.4189"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.6002"
                        y3="1.3133"
                        z3="-0.2442"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.1124"
                        y3="-3.9147"
                        z3="-0.3785"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.3529"
                        y3="-3.7427"
                        z3="-2.1251"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.2035"
                        y3="-2.6389"
                        z3="-1.0179"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.9568"
                        y3="-0.7259"
                        z3="3.3580"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.2747"
                        y3="-0.2479"
                        z3="2.9602"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.6679"
                        y3="-1.9479"
                        z3="3.2957"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <formula concise="C 20 H 17 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.2182999999998</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/C20H17NO4/c1-13(22)25-19-12-15-8-4-3-7-14(15)11-16(19)20(23)21-17-9-5-6-10-18(17)24-2/h3-12,21H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,16,17,21,22,12,13,19,20,9,11,23,6,7,8,15,18,10,14,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:42OO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s1s8;s7s10;s6;s7;s2s5s8;s5;s12;s13s16;s3s15;s15;s18;s19;s20s21;s1s4;s23;s3;s9;s11;s12;s13;s5;s16;s17;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;/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-15524.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=000081552.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000081552</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 12 12 13 13 15 15 16 16 17 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">10 23 14 18 25 23 14 15 30 7 9 12 11 13 9 10 14 26 11 27 16 28 17 29 18 19 17 31 32 20 21 33 22 34 22 35 36 24 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.3631 1.4037 1.2406 1.3633 1.4257 1.2239 1.4008 1.4166 1.0171 1.4152 1.4045 1.4044 1.4044 1.4045 1.3953 1.3916 1.4565 1.089 1.3952 1.0887 1.3952 1.0881 1.3952 1.0881 1.3848 1.3853 1.3916 1.0862 1.086 1.3949 1.395 1.0791 1.3949 1.0867 1.3948 1.0862 1.0861 1.5 1.093 1.0937 1.092 1.0945 1.0946 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">10 18 14 14 15 7 7 9 6 6 11 9 9 10 6 6 8 1 1 8 7 7 10 6 6 16 7 7 17 2 2 5 5 5 18 12 12 17 13 13 16 3 3 15 15 15 21 18 18 22 19 19 22 20 20 21 1 1 4 23 23 23 37 37 38 3 3 3 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">23 25 15 30 30 9 12 12 11 13 13 10 14 14 8 26 26 8 11 11 10 27 27 16 28 28 17 29 29 5 8 8 18 19 19 17 31 31 16 32 32 15 20 20 21 33 33 22 34 34 22 35 35 21 36 36 4 24 24 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">114.0417 116.9966 128.4221 117.7595 113.8084 119.2625 119.2819 121.4556 119.2876 119.2726 121.4398 120.0578 119.0897 120.8525 120.6782 119.2792 120.0415 120.8917 119.0781 120.0302 120.6837 120.1077 119.2086 120.6683 120.5544 118.7773 120.6783 120.5396 118.7821 125.2082 118.9831 115.7978 119.9524 118.6301 121.4175 120.0578 119.9373 120.005 120.041 119.949 120.01 121.6093 119.0944 119.2962 119.2871 125.4922 115.2207 120.0019 120.4219 119.5762 119.9982 120.0922 119.9096 119.9991 120.0043 119.9966 125.8338 109.9564 124.2097 109.8779 109.3193 109.7516 108.2136 110.6065 109.0392 110.3687 110.9316 108.2262 110.0113 108.6357 108.5998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">23 23 10 10 25 25 18 18 18 15 15 30 30 14 14 30 30 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 11 11 10 10 14 14 9 9 14 14 9 9 10 10 1 1 8 8 6 6 28 28 7 7 29 29 5 5 19 19 5 5 18 18 12 12 31 31 3 3 15 15 15 15 33 33 18 18 34 34 19 19 35 35 1 1 1 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">10 10 23 23 18 18 25 25 25 14 14 14 14 15 15 15 15 7 7 7 7 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">8 11 4 24 15 20 40 41 42 2 8 2 8 18 19 18 19 11 13 11 13 8 26 8 26 16 28 16 28 10 27 10 27 17 29 17 29 6 26 6 26 1 11 1 11 2 5 2 5 7 27 7 27 17 31 17 31 16 32 16 32 3 20 3 20 21 33 21 33 13 32 13 32 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 36 37 38 39 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">89.9902 -90.0088 -0.1084 -179.9969 89.9949 -90.04 63.9495 -58.2475 -177.2916 0.0004 -178.7831 -178.7639 2.4526 -179.9644 -0.0017 -1.1596 178.8031 0.0108 179.9798 -179.9987 -0.0297 0.0089 179.6244 -179.9814 -0.3659 0.0008 -179.9919 179.9912 -0.0016 -0.0203 -179.9607 -179.9886 0.071 0.0336 -179.9806 -179.9981 -0.0123 -0.0194 -179.6319 -179.9827 0.4048 -179.9892 0.0098 -0.0266 179.9725 31.1355 -150.0008 -148.8276 30.0362 -179.9908 -0.05 0.0101 179.951 0.0249 -179.9986 -179.9823 -0.0058 -0.0081 179.9842 -179.9942 -0.0019 -0.0727 179.9623 179.9657 0.0007 -179.9734 0.0474 -0.0113 -179.9904 -0.0213 179.9864 -179.9977 0.0099 -179.9591 -0.0263 0.0068 179.9396 0.0144 -179.9932 179.9956 -0.012 -0.0036 179.9758 -179.9369 0.0424 -0.0071 -179.9864 -179.9995 0.0212 -51.2752 -169.8918 70.5591 128.8341 10.2174 -109.3316</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">220</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17020 NPrTT= 88147 LenC2= 14437 LenP2D= 45221.</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= 284 RedAO= T EigKep= 2.82D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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 21 out of a maximum of 220</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="120">0.00381 0.00579 0.01049 0.01291 0.01470 0.01569 0.01653 0.01882 0.01918 0.01969 0.01997 0.02002 0.02044 0.02087 0.02090 0.02092 0.02094 0.02095 0.02112 0.02151 0.02156 0.02164 0.02166 0.02169 0.02177 0.02181 0.02192 0.02212 0.02230 0.02340 0.02434 0.02675 0.04400 0.05064 0.07166 0.07462 0.08703 0.10122 0.10725 0.13609 0.15159 0.15934 0.15970 0.15985 0.15999 0.16000 0.16000 0.16001 0.16008 0.16019 0.16032 0.16093 0.16128 0.16294 0.16387 0.16987 0.21155 0.22000 0.22005 0.22486 0.22560 0.23102 0.23623 0.23900 0.24376 0.24547 0.24597 0.24847 0.24852 0.25156 0.25316 0.26960 0.31547 0.32580 0.33746 0.34325 0.34383 0.34413 0.34510 0.34567 0.34697 0.34935 0.35032 0.35036 0.35202 0.35257 0.35264 0.35272 0.35320 0.35653 0.36162 0.37022 0.38491 0.39433 0.40256 0.41346 0.41920 0.42431 0.42731 0.43344 0.44018 0.44359 0.44765 0.45163 0.45375 0.45620 0.45796 0.45985 0.46470 0.46562 0.46897 0.47367 0.48098 0.48482 0.51240 0.53607 0.63154 0.86332 0.92129 1.78154</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.23482678D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00097083 0.00000104 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000056 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="210">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="210">2.71365 2.71263 2.40655 2.67321 2.76835 2.34442 2.62693 2.67856 1.94476 2.73645 2.69527 2.71152 2.70204 2.70894 2.65180 2.72336 2.86671 2.07039 2.63058 2.06552 2.63835 2.07135 2.63971 2.07143 2.70573 2.68014 2.70782 2.06969 2.07019 2.66109 2.67064 2.06102 2.67489 2.06727 2.66454 2.06920 2.06942 2.85131 2.08986 2.07788 2.08284 2.09209 2.09059 2.07911 2.12010 2.04875 2.21766 2.04150 2.02400 2.07453 2.07881 2.12984 2.07216 2.08006 2.13096 2.04440 2.01402 2.22472 2.14084 2.10284 2.03945 2.05009 2.09968 2.13269 2.10170 2.08473 2.09661 2.10407 2.07490 2.10422 2.10178 2.07914 2.10226 2.15030 2.08881 2.04359 2.03661 2.17815 2.06842 2.09878 2.09824 2.08616 2.10286 2.09563 2.08469 2.00106 2.16822 2.11391 2.09759 2.06585 2.11972 2.08744 2.10618 2.08956 2.10756 2.07907 2.09655 2.09144 2.08726 2.10448 2.15471 1.90108 2.22731 1.90603 1.91035 1.92990 1.90135 1.87755 1.93798 1.94256 1.93588 1.83953 1.91459 1.91494 1.91504 2.34093 -0.84059 -0.02501 3.10393 2.98710 -0.15559 1.15177 -0.98510 -3.05656 -0.00616 3.10161 -3.13981 -0.03204 -3.07669 0.05869 0.05702 -3.09077 0.00477 -3.14064 -3.13824 -0.00046 -0.00075 -3.13105 -3.14088 0.01200 0.00002 3.13980 3.14015 -0.00326 -0.00050 3.12236 -3.13816 -0.01530 0.00095 -3.13603 3.13860 0.00162 -0.00721 3.12347 -3.14022 -0.00953 3.11255 0.01169 -0.03882 -3.13968 0.23043 -2.87859 -2.90153 0.27263 -3.10769 0.05276 -0.00796 -3.13069 -0.00005 3.14002 -3.13979 0.00027 -0.00099 -3.14030 3.13593 -0.00338 -0.01163 3.13101 3.13576 -0.00478 -3.13407 -0.00085 0.00121 3.13444 0.00054 3.13986 -3.13954 -0.00021 -3.13584 0.00307 0.00459 -3.13969 0.00250 3.14094 -3.13046 0.00798 -0.00080 3.14026 -3.13973 0.00132 -0.00274 3.13940 -3.14114 0.00099 -1.32094 2.88215 0.74179 1.80733 -0.27277 -2.41312</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="210">-0.00007 -0.00005 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00005 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00006 -0.00009 -0.00003 0.00001 0.00002 -0.00005 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00002 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00005 0.00002 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 -0.00006 -0.00004 -0.00006 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="210">-0.00017 -0.00006 -0.00002 -0.00001 -0.00008 0.00002 0.00006 0.00003 -0.00003 -0.00008 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00006 -0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00008 0.00002 0.00003 -0.00001 -0.00005 0.00003 0.00003 -0.00010 0.00018 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00007 0.00004 -0.00005 0.00001 -0.00002 -0.00002 0.00004 0.00008 -0.00002 -0.00007 0.00003 0.00000 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00011 0.00011 0.00008 -0.00009 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00013 -0.00013 -0.00001 0.00008 -0.00008 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00003 0.00006 -0.00009 0.00002 -0.00005 0.00004 -0.00012 0.00013 -0.00001 -0.00004 0.00002 0.00005 0.00004 -0.00001 -0.00006 -0.00056 -0.00075 0.00073 0.00062 0.00125 0.00178 0.00000 -0.00003 0.00000 -0.00020 -0.00011 0.00017 0.00026 0.00034 0.00051 -0.00003 0.00014 -0.00018 -0.00015 -0.00015 -0.00012 0.00005 0.00011 0.00003 0.00008 0.00007 0.00002 0.00009 0.00005 0.00010 0.00016 0.00007 0.00013 0.00009 0.00014 0.00012 0.00017 0.00014 0.00009 0.00028 0.00023 -0.00042 -0.00022 -0.00058 -0.00038 -0.00038 -0.00046 -0.00022 -0.00031 0.00030 0.00025 0.00010 0.00004 0.00002 0.00002 0.00007 0.00006 -0.00001 0.00004 -0.00005 -0.00001 0.00041 -0.00010 0.00025 -0.00026 -0.00012 -0.00009 0.00005 0.00008 -0.00005 -0.00010 -0.00005 -0.00010 -0.00021 -0.00002 0.00036 0.00054 0.00006 0.00019 0.00002 0.00016 -0.00025 0.00001 -0.00043 -0.00017 0.00004 -0.00022 -0.00010 -0.00036 -0.00115 -0.00099 -0.00096 -0.00127 -0.00110 -0.00108</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="210">-0.00017 0.00007 -0.00001 0.00002 -0.00008 0.00001 0.00006 0.00001 -0.00004 -0.00008 0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00011 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00009 0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00020 0.00011 0.00004 -0.00006 0.00002 -0.00001 0.00001 0.00001 0.00004 0.00003 -0.00007 0.00005 -0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00010 -0.00001 -0.00009 0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00009 0.00011 0.00007 -0.00006 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00007 -0.00007 -0.00001 0.00007 -0.00006 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00007 -0.00005 0.00002 -0.00002 0.00003 -0.00013 0.00011 -0.00001 -0.00003 0.00002 0.00007 0.00001 0.00000 -0.00007 -0.00077 -0.00097 0.00114 0.00091 0.00173 0.00222 -0.00095 -0.00096 -0.00093 -0.00014 0.00007 0.00021 0.00042 0.00041 0.00060 0.00006 0.00025 -0.00026 -0.00017 -0.00024 -0.00014 0.00011 0.00023 0.00009 0.00021 0.00008 0.00005 0.00010 0.00007 0.00012 0.00019 0.00003 0.00009 0.00011 0.00012 0.00020 0.00022 0.00017 0.00005 0.00039 0.00027 -0.00052 -0.00032 -0.00076 -0.00056 -0.00030 -0.00050 -0.00006 -0.00026 0.00037 0.00031 0.00017 0.00011 0.00002 0.00002 0.00006 0.00005 0.00000 0.00003 -0.00002 0.00001 0.00036 -0.00012 0.00018 -0.00029 -0.00015 -0.00021 0.00005 -0.00002 -0.00007 -0.00010 -0.00006 -0.00009 -0.00014 0.00011 0.00038 0.00063 0.00010 0.00018 0.00017 0.00025 -0.00023 -0.00002 -0.00047 -0.00026 -0.00002 -0.00022 -0.00009 -0.00030 -0.00139 -0.00123 -0.00121 -0.00163 -0.00147 -0.00146</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="210">2.71348 2.71270 2.40654 2.67323 2.76828 2.34443 2.62699 2.67857 1.94472 2.73637 2.69530 2.71152 2.70203 2.70896 2.65177 2.72347 2.86672 2.07039 2.63057 2.06553 2.63835 2.07134 2.63971 2.07142 2.70571 2.68017 2.70782 2.06968 2.07019 2.66111 2.67064 2.06100 2.67487 2.06725 2.66454 2.06919 2.06942 2.85122 2.08988 2.07789 2.08284 2.09206 2.09062 2.07912 2.11990 2.04886 2.21770 2.04144 2.02402 2.07452 2.07882 2.12985 2.07220 2.08010 2.13089 2.04445 2.01400 2.22470 2.14082 2.10282 2.03949 2.05019 2.09967 2.13260 2.10173 2.08474 2.09656 2.10405 2.07492 2.10421 2.10175 2.07916 2.10227 2.15028 2.08872 2.04370 2.03667 2.17809 2.06841 2.09879 2.09827 2.08612 2.10286 2.09566 2.08467 2.00103 2.16824 2.11391 2.09759 2.06591 2.11965 2.08743 2.10625 2.08951 2.10755 2.07909 2.09654 2.09146 2.08724 2.10448 2.15469 1.90115 2.22726 1.90605 1.91032 1.92993 1.90122 1.87767 1.93797 1.94253 1.93590 1.83960 1.91460 1.91494 1.91497 2.34016 -0.84155 -0.02387 3.10484 2.98882 -0.15337 1.15082 -0.98606 -3.05749 -0.00630 3.10168 -3.13960 -0.03161 -3.07628 0.05929 0.05708 -3.09053 0.00451 -3.14081 -3.13848 -0.00061 -0.00064 -3.13082 -3.14080 0.01221 0.00010 3.13985 3.14025 -0.00319 -0.00037 3.12255 -3.13813 -0.01521 0.00106 -3.13591 3.13880 0.00184 -0.00704 3.12353 -3.13983 -0.00926 3.11203 0.01137 -0.03958 -3.14024 0.23013 -2.87909 -2.90159 0.27237 -3.10732 0.05307 -0.00779 -3.13059 -0.00003 3.14004 -3.13974 0.00033 -0.00100 -3.14027 3.13591 -0.00337 -0.01128 3.13090 3.13594 -0.00507 -3.13421 -0.00106 0.00126 3.13442 0.00048 3.13977 -3.13960 -0.00031 -3.13598 0.00318 0.00498 -3.13906 0.00261 3.14112 -3.13028 0.00823 -0.00103 3.14024 -3.14020 0.00106 -0.00275 3.13917 -3.14124 0.00069 -1.32233 2.88092 0.74057 1.80570 -0.27424 -2.41458</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">0.000088 0.000019 0.005175 0.000971</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.151828e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 12 12 13 13 15 15 16 16 17 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">10 23 14 18 25 23 14 15 30 7 9 12 11 13 9 10 14 26 11 27 16 28 17 29 18 19 17 31 32 20 21 33 22 34 22 35 36 24 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.436 1.4355 1.2735 1.4146 1.4649 1.2406 1.3901 1.4174 1.0291 1.4481 1.4263 1.4349 1.4299 1.4335 1.4033 1.4411 1.517 1.0956 1.392 1.093 1.3962 1.0961 1.3969 1.0962 1.4318 1.4183 1.4329 1.0952 1.0955 1.4082 1.4132 1.0906 1.4155 1.094 1.41 1.095 1.0951 1.5089 1.1059 1.0996 1.1022 1.1071 1.1063 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">10 18 14 14 15 7 7 9 6 6 11 9 9 10 6 6 8 1 1 8 7 7 10 6 6 16 7 7 17 2 2 5 5 5 18 12 12 17 13 13 16 3 3 15 15 15 21 18 18 22 19 19 22 20 20 21 1 1 4 23 23 23 37 37 38 3 3 3 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">23 25 15 30 30 9 12 12 11 13 13 10 14 14 8 26 26 8 11 11 10 27 27 16 28 28 17 29 29 5 8 8 18 19 19 17 31 31 16 32 32 15 20 20 21 33 33 22 34 34 22 35 35 21 36 36 4 24 24 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">121.4729 117.3845 127.0626 116.9695 115.9665 118.8618 119.1072 122.0309 118.7258 119.1789 122.0949 117.1355 115.3951 127.4673 122.6611 120.484 116.8519 117.4616 120.3029 122.1942 120.4185 119.446 120.1268 120.5543 118.883 120.5626 120.423 119.1259 120.4505 123.203 119.6798 117.0891 116.6889 124.7987 118.5115 120.2514 120.2204 119.5281 120.4851 120.0708 119.4439 114.6523 124.2297 121.1179 120.183 118.3644 121.4509 119.6015 120.6752 119.7231 120.7546 119.1218 120.1234 119.8309 119.5912 120.5779 123.456 108.924 127.6155 109.2074 109.4547 110.5752 108.9392 107.5759 111.0381 111.3002 110.9179 105.3972 109.6978 109.718 109.7238</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">23 23 10 10 25 25 18 18 18 15 15 30 30 14 14 30 30 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 11 11 10 10 14 14 9 9 14 14 9 9 10 10 1 1 8 8 6 6 28 28 7 7 29 29 5 5 19 19 5 5 18 18 12 12 31 31 3 3 15 15 15 15 33 33 18 18 34 34 19 19 35 35 1 1 1 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">10 10 23 23 18 18 25 25 25 14 14 14 14 15 15 15 15 7 7 7 7 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">8 11 4 24 15 20 40 41 42 2 8 2 8 18 19 18 19 11 13 11 13 8 26 8 26 16 28 16 28 10 27 10 27 17 29 17 29 6 26 6 26 1 11 1 11 2 5 2 5 7 27 7 27 17 31 17 31 16 32 16 32 3 20 3 20 21 33 21 33 13 32 13 32 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 36 37 38 39 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">134.1253 -48.1622 -1.4331 177.8424 171.148 -8.9146 65.9917 -56.4419 -175.1279 -0.353 177.7093 -179.8978 -1.8355 -176.2816 3.3629 3.2672 -177.0883 0.2731 -179.9453 -179.8082 -0.0266 -0.0432 -179.3959 -179.9594 0.6878 0.0012 179.897 179.9173 -0.1869 -0.0284 178.8982 -179.8034 -0.8768 0.0546 -179.6812 179.8286 0.0927 -0.4131 178.9617 -179.9211 -0.5463 178.3359 0.6697 -2.2241 -179.8903 13.2027 -164.9311 -166.2456 15.6205 -178.0577 3.0231 -0.4562 -179.3755 -0.0029 179.9097 -179.8969 0.0156 -0.057 -179.9262 179.6754 -0.1938 -0.6666 179.3939 179.6657 -0.2739 -179.5689 -0.0485 0.0696 179.59 0.031 179.901 -179.8822 -0.0122 -179.6705 0.1757 0.263 -179.8907 0.1435 179.9628 -179.3619 0.4574 -0.0458 179.9235 -179.8935 0.0758 -0.1568 179.8741 -179.9743 0.0566 -75.6845 165.1348 42.5014 103.5524 -15.6284</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.1322"
                                 y3="-1.6957"
                                 z3="0.0130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.5021"
                                 y3="2.0572"
                                 z3="-1.1690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.3007"
                                 y3="-1.2762"
                                 z3="1.4649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.4947"
                                 y3="-1.9827"
                                 z3="-2.2818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.4308"
                                 y3="0.3517"
                                 z3="0.1478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="3.3385" y3="0.9716" z3="0.1088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.5524"
                                 y3="-0.4097"
                                 z3="0.3302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.9603"
                                 y3="0.5450"
                                 z3="-0.1760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.0361"
                                 y3="1.4329"
                                 z3="-0.1431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.1707"
                                 y3="-0.8133"
                                 z3="0.0415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.4580"
                                 y3="-1.2890"
                                 z3="0.2930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.4330"
                                 y3="1.8508"
                                 z3="0.1460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.8548"
                                 y3="-0.8713"
                                 z3="0.5817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.3758"
                                 y3="1.0609"
                                 z3="-0.4407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.8219"
                                 y3="0.6004"
                                 z3="0.0492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.7200"
                                 y3="1.3747"
                                 z3="0.3979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.9306"
                                 y3="0.0164"
                                 z3="0.6151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.7196"
                                 y3="-0.2202"
                                 z3="0.7113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.2520"
                                 y3="1.6720"
                                 z3="-0.7161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.0864"
                                 y3="0.0377"
                                 z3="0.6054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.6189"
                                 y3="1.9298"
                                 z3="-0.8222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.5360"
                                 y3="1.1127"
                                 z3="-0.1614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.1220"
                                 y3="-2.2389"
                                 z3="-1.2561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.2771"
                                 y3="-3.1930"
                                 z3="-1.1826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.0379"
                                 y3="-1.0238"
                                 z3="2.8433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.8703"
                                 y3="2.4966"
                                 z3="-0.3074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.6072"
                                 y3="-2.3541"
                                 z3="0.4621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.2922"
                                 y3="2.9167"
                                 z3="-0.0212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.0428"
                                 y3="-1.9290"
                                 z3="0.7544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.1963"
                                 y3="-0.4396"
                                 z3="0.7422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.5580"
                                 y3="2.0653"
                                 z3="0.4240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.9328"
                                 y3="-0.3534"
                                 z3="0.8109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.6125"
                                 y3="2.3515"
                                 z3="-1.2581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.8070"
                                 y3="-0.5951"
                                 z3="1.1165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.9706"
                                 y3="2.7665"
                                 z3="-1.4189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.6002"
                                 y3="1.3133"
                                 z3="-0.2442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.1124"
                                 y3="-3.9147"
                                 z3="-0.3785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.3529"
                                 y3="-3.7427"
                                 z3="-2.1251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.2035"
                                 y3="-2.6389"
                                 z3="-1.0179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.9568"
                                 y3="-0.7259"
                                 z3="3.3580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.2747"
                                 y3="-0.2479"
                                 z3="2.9602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.6679"
                                 y3="-1.9479"
                                 z3="3.2957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 17 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.2182999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17NO4/c1-13(22)25-19-12-15-8-4-3-7-14(15)11-16(19)20(23)21-17-9-5-6-10-18(17)24-2/h3-12,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,16,17,21,22,12,13,19,20,9,11,23,6,7,8,15,18,10,14,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:42OO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s1s8;s7s10;s6;s7;s2s5s8;s5;s12;s13s16;s3s15;s15;s18;s19;s20s21;s1s4;s23;s3;s9;s11;s12;s13;s5;s16;s17;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.171603 5.090545 2.132928 1.091957 4.267744 6.593483 5.041264 8.605360 7.493589 2.991542 10.048505 9.593748 5.012890 4.660257 6.085720 5.962337 1.796384 1.779828 0.000000 5.371169 6.338322 2.077769 7.294021 4.224604 8.164570 8.102817 6.187262 7.268629 6.107214 7.131687 9.345858 9.239766 5.517820 3.741020 10.335143 10.287623 2.704999 4.779640 3.071789 4.996518 4.273231 6.187470 5.821033 1.094549 7.600971 7.356859 9.629825 9.445580 3.813756 11.267660 11.189721 5.708407 2.909411 6.003617 4.911389 5.676309 6.778330 5.087448 0.000000 4.071275 5.050336 2.084706 6.177190 2.996879 6.412930 6.395168 4.574895 5.571226 4.550744 5.531392 7.570832 7.541595 4.109124 3.081065 8.550640 8.537933 2.673211 4.261023 3.678628 4.954210 4.715050 5.135697 5.179924 1.094605 5.948993 5.874481 7.875761 7.825437 2.473706 9.476275 9.455616 4.966391 3.999615 5.960789 5.604951 5.093455 6.238880 4.641899 1.793374 0.000000 4.322069 6.376916 2.050231 6.411845 4.089970 7.399774 7.060622 5.606343 6.736674 5.158681 5.977057 8.647168 8.069441 5.316699 4.130050 9.475958 9.218367 3.281790 5.435015 4.126677 5.983315 5.435514 5.223521 4.851780 1.093401 7.302819 6.001747 9.116422 8.118710 3.310731 10.462775 10.044406 6.262987 4.053755 7.053754 6.215247 4.448329 5.859659 4.393210 1.777197 1.776842 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4614298 0.1237394 0.1132009</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.09064 -0.06494 -0.05472 -0.03542 -0.02991 -0.01890 0.00475 0.04010 0.05757 0.07399 0.09057 0.09579 0.10346 0.10557 0.11296 0.11831 0.12167 0.12576 0.12794 0.13347 0.13618 0.13758 0.14135 0.14706 0.15014 0.15749 0.16237 0.16706 0.17374 0.18510 0.18931 0.19129 0.19569 0.20072 0.20484 0.20980 0.21593 0.21872 0.22638 0.23811 0.24064 0.24451 0.24841 0.25673 0.25800 0.26629 0.26666 0.26969 0.27874 0.28232 0.29011 0.29555 0.30044 0.30346 0.31115 0.31371 0.32615 0.32786 0.33731 0.33876 0.34346 0.34947 0.35650 0.35971 0.36280 0.36601 0.37100 0.37590 0.38041 0.38256 0.38441 0.38841 0.39101 0.39729 0.40156 0.40508 0.41043 0.41783 0.42174 0.42429 0.43349 0.43644 0.44035 0.45310 0.45905 0.46658 0.46982 0.48296 0.48790 0.49598 0.50356 0.50601 0.51941 0.53126 0.54267 0.54598 0.55916 0.57173 0.58927 0.59500 0.60054 0.61169 0.62431 0.62815 0.63011 0.63417 0.64243 0.65100 0.66104 0.66891 0.69659 0.70868 0.71467 0.72081 0.74050 0.74813 0.76969 0.78393 0.79609 0.80192 0.81860 0.83375 0.83962 0.85737 0.87382 0.88775 0.89833 0.90949 0.91907 0.92367 0.93374 0.94660 0.95877 0.96146 0.97164 0.98546 0.99629 0.99762 1.00424 1.01567 1.02960 1.03996 1.04950 1.05775 1.07303 1.08164 1.08981 1.10976 1.12359 1.13876 1.14718 1.15599 1.16807 1.17695 1.18990 1.20857 1.24120 1.24215 1.26098 1.28647 1.30748 1.36501 1.38081 1.40974 1.45635 1.46423 1.52143 1.66102 1.74348 1.77445 1.79124 22.26594 22.31875 22.37486 22.45287 22.51595 22.52806 22.55895 22.57857 22.58873 22.59325 22.62036 22.63566 22.67388 22.67959 22.69428 22.72165 22.75888 22.78147 22.80793 22.82347 31.53576 41.51667 41.54991 41.56871 41.57711</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="284">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                     <matrix cols="284"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.4022 0.4000 -2.8655</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.0422 -1.5589 -14.4834 2.4022 0.4000 -2.8655</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">66.0575 -13.7181 30.2197 29.1364 28.6426 24.9634 -36.3544 -2.3057 -5.4366 1.1705</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8712.9400 -1909.0991 -1050.5620 -60.4526 84.3013 17.5476 22.4455 -67.0795 -40.2615 -1871.8180 -1891.3542 -529.1449 -92.1206 70.1201 19.0528</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">
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                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
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                           <bond atomRefs2="a5 a14" order="S"/>
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                           <bond atomRefs2="a6 a7" order="S"/>
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                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
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                           <bond atomRefs2="a8 a9" order="S"/>
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                           <bond atomRefs2="a11 a27" order="S"/>
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                           <bond atomRefs2="a12 a28" order="S"/>
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                           <bond atomRefs2="a13 a29" order="S"/>
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                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
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                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
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                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 17 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.2182999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17NO4/c1-13(22)25-19-12-15-8-4-3-7-14(15)11-16(19)20(23)21-17-9-5-6-10-18(17)24-2/h3-12,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,16,17,21,22,12,13,19,20,9,11,23,6,7,8,15,18,10,14,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:42OO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s1s8;s7s10;s6;s7;s2s5s8;s5;s12;s13s16;s3s15;s15;s18;s19;s20s21;s1s4;s23;s3;s9;s11;s12;s13;s5;s16;s17;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
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4.224041 8.176794 3.784326 8.241604 8.851136 5.970860 6.835088 6.805206 8.183715 9.237123 10.283924 4.473972 2.454421 10.581304 11.055683 2.812487 1.413243 2.444874 0.000000 6.618767 5.302331 3.766911 8.353552 4.262070 9.060654 9.495852 6.672442 7.701967 7.275393 8.660338 10.164485 10.915342 5.263370 2.847362 11.463092 11.804389 2.440458 2.454257 1.415491 1.410016 0.000000 1.435464 5.419126 4.087567 1.240615 3.844100 5.187963 4.438249 3.665623 4.840730 2.505011 3.052866 6.591444 5.408178 4.225080 4.893150 7.245231 6.732234 5.014530 6.143946 6.310496 7.236693 7.315062 0.000000 2.396257 6.182394 3.434009 2.469983 4.194165 6.563893 5.855643 4.776821 6.076734 3.766165 4.441305 7.988490 6.819771 4.984766 4.892058 8.683172 8.164458 4.578804 6.225345 5.709780 7.093263 6.881888 1.508850 0.000000 4.602216 6.395384 1.464950 6.111145 4.112988 8.418738 8.189053 6.121962 7.468192 5.833030 6.948992 9.787543 9.395112 5.476301 3.734066 10.776751 10.597975 2.460395 4.904290 2.890114 5.124285 4.302894 4.902272 3.872500 0.000000 4.590809 2.344478 6.510209 5.979338 3.939855 2.195461 3.475981 2.135039 1.095604 3.411363 3.918955 2.756605 4.675364 2.578852 4.991243 4.145552 4.935046 6.281306 5.172829 7.444177 6.537396 7.553341 5.744392 6.899817 7.910052 0.000000 2.682035 5.864438 6.142649 2.576912 5.107812 3.468118 2.185364 3.467367 3.916649 2.158668 1.093025 4.665983 2.741503 4.807318 6.475574 4.925385 4.131107 6.955579 7.583921 8.356158 8.885272 9.230082 2.836692 4.151393 7.040417 5.011685 0.000000 6.311164 4.851476 8.806041 7.204608 6.354547 2.186251 3.474553 4.132465 2.732189 4.900624 4.658995 1.096110 3.941047 5.034815 7.491969 2.169563 3.452132 8.731880 7.691004 9.935840 9.037761 10.071696 7.292522 8.644908 10.145391 2.529571 5.617637 0.000000 5.084327 7.249846 8.529268 4.760900 7.137239 3.475874 2.187725 4.957872 4.658941 4.123705 2.738541 3.941092 1.096153 6.470405 8.552472 3.454025 2.169058 9.224454 9.485471 10.632289 10.860560 11.382720 5.299703 6.644765 9.471085 5.627809 2.518329 5.037188 0.000000 1.928951 3.233478 2.186832 4.066482 1.029123 4.989441 4.999396 2.584481 3.949494 2.624452 3.969902 6.343427 6.357052 2.071013 2.084609 7.422703 7.427094 2.536713 3.396082 3.943027 4.538670 4.760810 3.017259 3.274137 3.566192 4.427170 4.475768 6.665693 6.693386 0.000000 7.594345 7.185084 10.571014 7.978570 8.345083 3.453504 3.944841 5.917190 4.664187 6.177945 5.374385 2.165196 3.441108 7.130578 9.615500 1.095230 2.190823 10.736854 9.998487 12.029541 11.378780 12.322141 8.332525 9.774389 11.808837 4.856858 6.002904 2.504768 4.349507 8.431947 0.000000 7.117470 8.127152 10.453811 7.003188 8.651561 3.942885 3.450885 6.222236 5.368897 5.885101 4.666085 3.438069 2.164469 7.683323 10.043710 2.190125 1.095497 10.936909 10.736432 12.319428 12.144320 12.875337 7.541637 8.957553 11.522700 6.013274 4.840938 4.348697 2.501325 8.439555 2.511215 0.000000 5.403079 2.152545 4.555953 7.168261 2.752919 6.314625 7.107510 4.268050 4.889292 5.380029 6.679138 7.197682 8.525783 2.771725 2.161185 8.567547 9.159566 3.432573 1.090646 3.927356 2.189798 3.449148 6.407104 6.725860 5.854252 4.458550 7.536327 6.928978 9.222271 3.761867 9.314113 10.254767 0.000000 6.243189 6.389520 2.771478 7.852495 4.604534 9.502973 9.622874 7.053286 8.290950 7.242895 8.552566 10.763791 10.969258 5.915476 3.466727 11.942069 12.034509 2.179806 3.930784 1.093950 3.434326 2.176198 6.708554 5.882627 2.576051 8.415429 8.887121 10.879125 11.241632 4.630706 12.898528 13.049135 5.021304 0.000000 7.349189 4.665550 5.318555 9.080755 4.675003 8.809748 9.544737 6.669805 7.384954 7.629464 8.987669 9.692354 10.973169 5.152981 3.440166 11.066689 11.652239 3.907446 2.168506 3.438874 1.094972 2.176417 8.198056 8.123893 6.198096 6.943999 9.749805 9.379291 11.615753 5.510440 11.796347 12.747067 2.515341 4.340675 0.000000 7.675081 6.318529 4.663289 9.360272 5.356839 10.141860 10.590364 7.764194 8.774560 8.365354 9.749370 11.225236 12.009666 6.344241 3.942452 12.534193 12.893901 3.430766 3.448019 2.175716 2.181367 1.095092 8.318116 7.789478 4.957282 8.587248 10.302551 11.099301 12.473110 5.833007 13.379057 13.966144 4.359140 2.498649 2.516630 0.000000 2.774975 6.762810 3.624429 3.074699 4.689861 6.872580 6.060173 5.217972 6.481269 4.111836 4.634807 8.286442 6.928142 5.516688 5.386545 8.904798 8.298425 4.939577 6.781998 6.043355 7.618574 7.310489 2.144199 1.105905 3.778923 7.348658 4.211305 8.993441 6.660182 3.684486 9.999087 9.039635 7.329391 6.103624 8.683350 8.193832 0.000000 3.334464 6.986258 4.239135 2.647117 5.082597 7.323367 6.552881 5.634821 6.895708 4.608369 5.161441 8.723902 7.421175 5.842995 5.688110 9.357488 8.771923 5.319561 6.954266 6.327600 7.746835 7.482497 2.142621 1.099565 4.519629 7.721925 4.762340 9.404993 7.160543 4.237077 10.442096 9.510391 7.462345 6.419373 8.753321 8.329587 1.794831 0.000000 2.533846 5.670160 2.443706 3.253389 3.525096 6.752996 6.260023 4.663707 6.043546 3.941664 4.895017 8.184187 7.372207 4.533826 3.984463 9.024783 8.663754 3.539829 5.309900 4.623492 6.079508 5.801795 2.158787 1.102193 2.979948 6.735228 4.822162 8.723042 7.334559 2.677634 10.102890 9.533767 5.913470 4.807132 7.122950 6.693843 1.781575 1.814942 0.000000 5.251024 6.949208 2.133071 6.475540 4.715823 9.179782 8.947719 6.822606 8.196101 6.538255 7.675265 10.562484 10.161859 6.096174 4.169426 11.568070 11.384514 2.815406 5.203938 2.884947 5.231462 4.254531 5.336162 4.161600 1.107087 8.613957 7.735903 10.908074 10.217191 4.246610 12.607094 12.311688 6.205612 2.327895 6.264007 4.762226 4.216111 4.571722 3.224092 0.000000 5.345138 6.723392 2.127726 7.051971 4.562641 8.884698 8.739667 6.624003 7.899923 6.458894 7.575340 10.202018 9.951157 5.899259 4.030783 11.217545 11.102065 2.741103 5.053600 2.862973 5.111871 4.190643 5.821180 4.879651 1.106295 8.261392 7.722738 10.500572 10.070803 4.140123 12.219222 12.033879 6.032541 2.416632 6.138189 4.729350 4.673760 5.582845 4.023990 1.809742 0.000000 4.325509 6.833916 2.052420 5.660844 4.500286 8.302081 7.892856 6.162246 7.508125 5.629524 6.588497 9.694577 8.996276 5.780219 4.439264 10.572995 10.256007 3.339928 5.727774 3.963341 6.104827 5.370644 4.472196 3.335154 1.100215 8.082565 6.525679 10.161284 8.957678 3.743341 11.628383 11.120617 6.597377 3.669747 7.191912 6.054422 2.979799 3.987025 2.690751 1.805000 1.804415 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4076743 0.1221363 0.0981311</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= 272 272 272 272 272 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 17020 NPrTT= 88147 LenC2= 14118 LenP2D= 43904.</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= 284 RedAO= T EigKep= 3.04D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 270 270 270 270 270 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.05359562650</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.82201506021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.231580566290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.32196975618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.499954695968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.44226704446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120297288283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.52068945625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078422411791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.52575440517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005064948919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.52655949627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000805091102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.52669158503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132088763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.52671055720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018972163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.52670572494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004832253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.52670465527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001069677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.52670622642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001571158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.52670625412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.52670632435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.52670632864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.52670632888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.52670632891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.52670632892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-1126.52670633</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.122923953654e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.848432034948e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.489079670267e+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=830769115.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264010 IEndB=      264010 NGot=   939524096 MDV=   120329402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120329402 LenY=   120248305</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=  40470 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">1.19116797e-01 -7.56290261e-01 1.80695716e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018511081 -0.027508372 0.002908034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010610109 0.036583999 -0.021769722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017034001 -0.039697741 -0.006906920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021124082 0.013592316 -0.015600709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005391196 0.002903315 0.008404248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004633540 0.011169732 -0.002885765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000294254 -0.012204924 0.002265818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005906677 0.015297254 0.006729080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010070047 0.002855006 -0.001554464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060951310 0.001464795 0.016783414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018395630 -0.009816669 -0.000425660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019694848 0.013121329 0.001354065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021559313 -0.006307444 0.004309852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017037514 -0.015708546 0.009016137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047340697 0.012477350 -0.011540958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005241939 0.026271009 -0.004371371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002254629 -0.025950579 0.003909543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029120485 0.008941128 0.000129320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023036715 0.024004838 -0.017615385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009442000 -0.001705146 0.002161823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004485868 0.003913312 -0.002545132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014865870 0.001890429 -0.001337525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030595110 -0.027457284 -0.003790049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003080301 -0.004537250 -0.002471580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002683637 0.000481209 0.017930802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004077609 0.002717152 -0.002032776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000652306 -0.004894777 -0.000128141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003284770 0.004803178 -0.001276310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001444647 -0.005731777 0.000439953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003464436 -0.006198107 -0.000279985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004482453 0.004263158 0.000005410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005697527 -0.002622649 0.001126063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013735202 -0.002416417 0.000838187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001089336 -0.005581658 0.003735427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001096151 0.004863106 -0.003438359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006636982 0.000427088 -0.000119598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003632359 -0.002057272 0.007689675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000569217 -0.000250096 -0.004590220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007196483 0.001530736 0.005209569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005963422 0.004519890 0.005725630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005093209 0.008081273 0.003961781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001379199 -0.005525893 0.000046797</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060951310</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013370096</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">-1126.57022496600</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57024887460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023908600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57024852677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000347828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57024899313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000466356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57024902708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57024904018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57024904105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57024904106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57024904110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1126.57024904</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">1.121108282158e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.721090529247e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.426621121311e+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=830769115.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264010 IEndB=      264010 NGot=   939524096 MDV=   120329402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120329402 LenY=   120248305</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=  40470 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="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="284">-18.830529 -18.809642 -18.783293 -18.732363 -14.033605 -10.053422 -10.007001 -9.984207 -9.970751 -9.966430 -9.952819 -9.932785 -9.929005 -9.924752 -9.920525 -9.918848 -9.916051 -9.914948 -9.914298 -9.914228 -9.913830 -9.911491 -9.906366 -9.900390 -9.897590 -1.027400 -0.982641 -0.961025 -0.946133 -0.856132 -0.806896 -0.772646 -0.760666 -0.717599 -0.709400 -0.696754 -0.686216 -0.674438 -0.661862 -0.641932 -0.602693 -0.596437 -0.568652 -0.550020 -0.545691 -0.531392 -0.520165 -0.499440 -0.484996 -0.475192 -0.457394 -0.455384 -0.436111 -0.433252 -0.427466 -0.425520 -0.421709 -0.413603 -0.408120 -0.402044 -0.395905 -0.389119 -0.381773 -0.379905 -0.376321 -0.372615 -0.369321 -0.360412 -0.352099 -0.344459 -0.340785 -0.338828 -0.334776 -0.318374 -0.314272 -0.305023 -0.299772 -0.297682 -0.284407 -0.282285 -0.267204 -0.260869 -0.248863 -0.227164 -0.213456 -0.206189 -0.200610 -0.185778 -0.088710 -0.076445 -0.055242 -0.034685 -0.028249 -0.017366 0.004183 0.021609 0.044103 0.061525 0.066577 0.089910 0.097476 0.102336 0.109976 0.112291 0.113491 0.122400 0.126641 0.128597 0.129957 0.133228 0.137656 0.145095 0.147597 0.153812 0.160097 0.162572 0.170799 0.173715 0.179892 0.182929 0.185324 0.190424 0.204006 0.209208 0.218919 0.222981 0.226042 0.229508 0.236727 0.241745 0.249418 0.251458 0.256127 0.260101 0.264019 0.271503 0.272688 0.278473 0.284205 0.286363 0.288032 0.301846 0.309008 0.310860 0.317720 0.323898 0.327589 0.335283 0.338414 0.345338 0.351036 0.353607 0.358554 0.360145 0.364980 0.367604 0.373208 0.378978 0.381652 0.383287 0.389232 0.394950 0.399930 0.405578 0.406085 0.408999 0.413796 0.419556 0.422464 0.426516 0.428935 0.434454 0.436265 0.445395 0.453230 0.456483 0.463062 0.476585 0.487380 0.493363 0.500632 0.514439 0.530838 0.536941 0.542996 0.553767 0.568244 0.578902 0.581798 0.604143 0.606042 0.610352 0.615668 0.621878 0.631316 0.634076 0.639746 0.651518 0.675770 0.684610 0.708216 0.719535 0.733301 0.738310 0.767142 0.776056 0.782917 0.797001 0.797387 0.810894 0.819020 0.838970 0.853809 0.861235 0.875185 0.892373 0.904173 0.917692 0.927954 0.938874 0.945113 0.961188 0.974433 0.988843 0.997601 1.003183 1.019155 1.033485 1.038340 1.040331 1.044173 1.059872 1.079233 1.099307 1.106179 1.123199 1.136854 1.149605 1.158220 1.168573 1.178696 1.196061 1.212134 1.242285 1.251968 1.287196 1.293345 1.300875 1.344059 1.373913 1.377482 1.422606 1.447544 1.466290 1.519301 1.629690 1.711767 1.747723 1.788600 22.249152 22.316335 22.352269 22.451711 22.501080 22.524832 22.553496 22.563661 22.587139 22.592597 22.609915 22.628738 22.667096 22.673273 22.678828 22.703913 22.749016 22.758469 22.777583 22.793769 31.528763 41.501951 41.512590 41.549361 41.574879</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.121108282158D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11241.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T08:44:19.000+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="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.299641 -0.240758 -0.298223 -0.175644 -0.492854 0.434774 0.448947 0.163054 -0.592046 0.233558 -0.567923 -0.431931 -0.430142 0.086430 0.331811 -0.246449 -0.244998 0.160644 -0.321527 -0.349668 -0.271020 -0.220762 0.248412 -0.759684 -0.534287 0.282371 0.254238 0.253718 0.248582 0.367947 0.238439 0.238167 0.320692 0.249339 0.234927 0.231911 0.241967 0.249549 0.274726 0.227778 0.216177 0.239397</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.360140 -0.283134 -0.329940 -0.189796 -0.478559 0.396890 0.434227 0.054452 -0.554683 0.327522 -0.541230 -0.415188 -0.416709 0.116631 0.323252 -0.240301 -0.236198 0.159601 -0.322646 -0.317399 -0.238027 -0.252184 0.260185 -0.766207 -0.534203 0.289312 0.264813 0.250538 0.245512 0.407747 0.231863 0.230803 0.316007 0.237259 0.227793 0.225628 0.243376 0.250384 0.283651 0.224457 0.236711 0.237929</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">-7.01158374e-01 -1.44326814e+00 1.31491688e+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">-1.7822 -3.6684 3.3422</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2729</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.5607 -137.4614 -150.6628</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.5037 -3.4023 -9.7058</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.0009 -4.8997 -18.1012 14.5037 -3.4023 -9.7058</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.8180 -36.5555 -15.8670 -25.9418 -10.3692 32.1253 -31.5659 -15.3547 16.1770 5.6557</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9199.5862 -2912.4923 -482.0270 167.5636 94.0015 189.3010 13.3677 188.3482 104.9802 -2041.3558 -2006.4232 -607.1264 -116.1428 107.1175 63.6411</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">-1126.570249</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.721E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.056E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.1006118,-3.642823,-13.4577889,10.7831758,-2.5295457,-7.2160224</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H17N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7011584 -1.4432681 1.3149169</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.22093241"
                        y3="-1.60888956"
                        z3="0.22143459">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000053253 -0.000006598 0.000093670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011599 -0.000007214 0.000020580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003452 -0.000018983 0.000014216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000024920 -0.000019341 -0.000004976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003202 -0.000020903 -0.000020368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000019373 -0.000043132 0.000004100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000019502 0.000046097 -0.000005504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011784 0.000021571 -0.000017661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000034317 0.000006140 0.000005964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000048004 -0.000053995 -0.000056805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017445 0.000019586 0.000004555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006470 0.000006382 0.000004415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011078 -0.000013753 0.000003369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004387 0.000005217 -0.000015852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000010586 -0.000014470 0.000044034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012011 0.000002513 -0.000002538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006508 -0.000011054 0.000004876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009386 0.000033991 -0.000053426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000030613 -0.000008109 -0.000000439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004538 0.000001085 0.000008556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000010836 0.000016508 0.000011724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003369 -0.000024304 -0.000007593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000044279 0.000064907 -0.000005281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000014640 0.000043238 -0.000003233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000022382 -0.000009815 -0.000037380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002585 0.000001242 0.000002665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004588 -0.000010213 -0.000002853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003342 -0.000001120 0.000001832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000765 0.000000376 -0.000006299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001382 -0.000004738 -0.000003315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005382 -0.000001607 0.000005251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003540 0.000000376 -0.000003491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000010638 0.000004886 0.000003732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005213 0.000008187 0.000015789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001529 -0.000001080 -0.000004261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000966 0.000001630 0.000009571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000002552 -0.000015993 -0.000003115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003739 -0.000007562 -0.000014255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000005112 0.000005421 0.000000902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000020372 0.000000785 0.000002139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000005753 0.000013335 0.000003722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000011285 -0.000009489 0.000002982</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.38426628"
                        y3="2.50772961"
                        z3="-0.78113168"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.18993682"
                        y3="-1.1364138"
                        z3="1.05091535"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.09194308"
                        y3="-3.26548441"
                        z3="-1.21393206"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.41503384"
                        y3="0.58192678"
                        z3="0.06847986"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.49978206"
                        y3="1.104348"
                        z3="-0.08414883"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.75159199"
                        y3="-0.3000776"
                        z3="0.16300013"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.05504032"
                        y3="0.67585627"
                        z3="-0.14171946"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.15167058"
                        y3="1.54708603"
                        z3="-0.22851365"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.3392642"
                        y3="-0.71702848"
                        z3="0.09486495"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.63833197"
                        y3="-1.19339306"
                        z3="0.24743953"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.61118193"
                        y3="2.00738518"
                        z3="-0.17456657"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.10389861"
                        y3="-0.75228618"
                        z3="0.31037555"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.30535729"
                        y3="1.32233777"
                        z3="-0.3224373"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.77104205"
                        y3="0.99343022"
                        z3="0.03645379"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.91869858"
                        y3="1.54072916"
                        z3="-0.02663438"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.1657287"
                        y3="0.15061546"
                        z3="0.21791293"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.73368561"
                        y3="0.07799256"
                        z3="0.57065149"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.22832181"
                        y3="2.23477871"
                        z3="-0.47485561"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.10497211"
                        y3="0.39717047"
                        z3="0.5971063"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.6059129"
                        y3="2.54925052"
                        z3="-0.45022281"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.54343385"
                        y3="1.64086674"
                        z3="0.08272852"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.18833843"
                        y3="-2.87152212"
                        z3="-0.46066099"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.08182669"
                        y3="-3.5960284"
                        z3="-0.08863936"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.08573308"
                        y3="-2.03079307"
                        z3="1.78828419"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.93122512"
                        y3="2.60197564"
                        z3="-0.42589613"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.81579873"
                        y3="-2.25873077"
                        z3="0.41555992"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.41645076"
                        y3="3.06939439"
                        z3="-0.36344062"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.2938006"
                        y3="-1.81644464"
                        z3="0.49218898"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.24037059"
                        y3="-0.36668189"
                        z3="0.42726687"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.7630656"
                        y3="2.23460285"
                        z3="-0.09814072"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.19700964"
                        y3="-0.20145292"
                        z3="0.33025639"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.49227546"
                        y3="2.93309969"
                        z3="-0.87496989"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.83405598"
                        y3="-0.30699744"
                        z3="1.0085811"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.93976047"
                        y3="3.5128264"
                        z3="-0.84900931"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.61000928"
                        y3="1.88837987"
                        z3="0.10223689"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.98035842"
                        y3="-4.00701557"
                        z3="0.93303579"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.25009531"
                        y3="-4.42466022"
                        z3="-0.79156106"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.9371924"
                        y3="-2.90093143"
                        z3="-0.08434047"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.88482851"
                        y3="-2.42889122"
                        z3="1.13360395"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.53743448"
                        y3="-1.51133454"
                        z3="2.65431922"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.4492501"
                        y3="-2.85602501"
                        z3="2.14092461"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.2182999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H17NO4/c1-13(22)25-19-12-15-8-4-3-7-14(15)11-16(19)20(23)21-17-9-5-6-10-18(17)24-2/h3-12,21H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,16,17,21,22,12,13,19,20,9,11,23,6,7,8,15,18,10,14,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:42OO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s1s8;s7s10;s6;s7;s2s5s8;s5;s12;s13s16;s3s15;s15;s18;s19;s20s21;s1s4;s23;s3;s9;s11;s12;s13;s5;s16;s17;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000081552</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H17NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.22093"
                        y3="-1.60889"
                        z3="0.22144"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.38427"
                        y3="2.50773"
                        z3="-0.78113"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.18994"
                        y3="-1.13641"
                        z3="1.05092"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.09194"
                        y3="-3.26548"
                        z3="-1.21393"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.41503"
                        y3="0.58193"
                        z3="0.06848"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.49978"
                        y3="1.10435"
                        z3="-0.08415"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.75159"
                        y3="-0.30008"
                        z3="0.1630"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.05504"
                        y3="0.67586"
                        z3="-0.14172"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.15167"
                        y3="1.54709"
                        z3="-0.22851"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.33926"
                        y3="-0.71703"
                        z3="0.09487"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.63833"
                        y3="-1.19339"
                        z3="0.24744"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.61118"
                        y3="2.00739"
                        z3="-0.17457"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.1039"
                        y3="-0.75229"
                        z3="0.31038"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.30536"
                        y3="1.32234"
                        z3="-0.32244"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.77104"
                        y3="0.99343"
                        z3="0.03645"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.9187"
                        y3="1.54073"
                        z3="-0.02663"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.16573"
                        y3="0.15062"
                        z3="0.21791"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.73369"
                        y3="0.07799"
                        z3="0.57065"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.22832"
                        y3="2.23478"
                        z3="-0.47486"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.10497"
                        y3="0.39717"
                        z3="0.59711"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.60591"
                        y3="2.54925"
                        z3="-0.45022"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.54343"
                        y3="1.64087"
                        z3="0.08273"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.18834"
                        y3="-2.87152"
                        z3="-0.46066"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.08183"
                        y3="-3.59603"
                        z3="-0.08864"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.08573"
                        y3="-2.03079"
                        z3="1.78828"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.93123"
                        y3="2.60198"
                        z3="-0.4259"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.8158"
                        y3="-2.25873"
                        z3="0.41556"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.41645"
                        y3="3.06939"
                        z3="-0.36344"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.2938"
                        y3="-1.81645"
                        z3="0.49219"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.24037"
                        y3="-0.36668"
                        z3="0.42727"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.76307"
                        y3="2.2346"
                        z3="-0.09814"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.19701"
                        y3="-0.20145"
                        z3="0.33026"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.49228"
                        y3="2.9331"
                        z3="-0.87497"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.83406"
                        y3="-0.3070"
                        z3="1.00858"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.93976"
                        y3="3.51283"
                        z3="-0.84901"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.61001"
                        y3="1.88838"
                        z3="0.10224"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.98036"
                        y3="-4.00702"
                        z3="0.93304"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.25009"
                        y3="-4.42466"
                        z3="-0.79156"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.93719"
                        y3="-2.90093"
                        z3="-0.08434"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.88483"
                        y3="-2.42889"
                        z3="1.1336"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.53743"
                        y3="-1.51134"
                        z3="2.65432"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.44925"
                        y3="-2.85603"
                        z3="2.14093"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <formula concise="C 20 H 17 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.2182999999998</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/C20H17NO4/c1-13(22)25-19-12-15-8-4-3-7-14(15)11-16(19)20(23)21-17-9-5-6-10-18(17)24-2/h3-12,21H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,16,17,21,22,12,13,19,20,9,11,23,6,7,8,15,18,10,14,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:42OO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s1s8;s7s10;s6;s7;s2s5s8;s5;s12;s13s16;s3s15;s15;s18;s19;s20s21;s1s4;s23;s3;s9;s11;s12;s13;s5;s16;s17;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;/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-3032.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=000081552-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">000081552</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000109 0.000030 0.022621 0.005722</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">-1.498725e-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">2046.7908178227</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">668</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.220932"
                                 y3="-1.60889"
                                 z3="0.221435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.384266"
                                 y3="2.50773"
                                 z3="-0.781132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.189937"
                                 y3="-1.136414"
                                 z3="1.050915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.091943"
                                 y3="-3.265484"
                                 z3="-1.213932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.415034"
                                 y3="0.581927"
                                 z3="0.06848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.499782"
                                 y3="1.104348"
                                 z3="-0.084149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.751592"
                                 y3="-0.300078"
                                 z3="0.1630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.05504"
                                 y3="0.675856"
                                 z3="-0.141719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.151671"
                                 y3="1.547086"
                                 z3="-0.228514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.339264"
                                 y3="-0.717028"
                                 z3="0.094865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 17 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.2182999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17NO4/c1-13(22)25-19-12-15-8-4-3-7-14(15)11-16(19)20(23)21-17-9-5-6-10-18(17)24-2/h3-12,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,16,17,21,22,12,13,19,20,9,11,23,6,7,8,15,18,10,14,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:42OO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s1s8;s7s10;s6;s7;s2s5s8;s5;s12;s13s16;s3s15;s15;s18;s19;s20s21;s1s4;s23;s3;s9;s11;s12;s13;s5;s16;s17;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.518329 5.037189 0.000000 1.928952 3.233479 2.186831 4.066482 1.029123 4.989441 4.999397 2.584481 3.949494 2.624452 3.969902 6.343427 6.357052 2.071013 2.084609 7.422703 7.427095 2.536713 3.396082 3.943026 4.538670 4.760810 3.017259 3.274137 3.566191 4.427170 4.475768 6.665694 6.693387 0.000000 7.594346 7.185084 10.571015 7.978570 8.345084 3.453505 3.944842 5.917191 4.664187 6.177945 5.374385 2.165196 3.441108 7.130578 9.615500 1.095231 2.190823 10.736855 9.998487 12.029541 11.378781 12.322142 8.332526 9.774390 11.808837 4.856858 6.002904 2.504768 4.349508 8.431948 0.000000 7.117470 8.127152 10.453811 7.003188 8.651561 3.942885 3.450885 6.222236 5.368897 5.885101 4.666085 3.438069 2.164469 7.683323 10.043711 2.190125 1.095497 10.936910 10.736432 12.319429 12.144320 12.875338 7.541638 8.957553 11.522700 6.013275 4.840938 4.348697 2.501325 8.439556 2.511215 0.000000 5.403080 2.152544 4.555953 7.168260 2.752919 6.314624 7.107510 4.268050 4.889292 5.380028 6.679137 7.197681 8.525783 2.771725 2.161186 8.567547 9.159566 3.432573 1.090646 3.927357 2.189798 3.449148 6.407103 6.725860 5.854252 4.458549 7.536327 6.928978 9.222271 3.761867 9.314113 10.254767 0.000000 6.243189 6.389520 2.771478 7.852495 4.604534 9.502972 9.622874 7.053285 8.290951 7.242895 8.552566 10.763791 10.969259 5.915476 3.466727 11.942069 12.034509 2.179806 3.930784 1.093950 3.434326 2.176198 6.708553 5.882627 2.576052 8.415429 8.887122 10.879125 11.241632 4.630705 12.898529 13.049136 5.021304 0.000000 7.349188 4.665549 5.318555 9.080754 4.675003 8.809747 9.544737 6.669804 7.384954 7.629463 8.987668 9.692354 10.973169 5.152980 3.440166 11.066689 11.652239 3.907445 2.168505 3.438874 1.094971 2.176416 8.198055 8.123892 6.198096 6.943998 9.749805 9.379291 11.615753 5.510439 11.796347 12.747067 2.515341 4.340674 0.000000 7.675080 6.318529 4.663289 9.360271 5.356839 10.141860 10.590364 7.764194 8.774561 8.365354 9.749370 11.225235 12.009666 6.344241 3.942452 12.534193 12.893901 3.430765 3.448019 2.175716 2.181367 1.095092 8.318115 7.789478 4.957282 8.587248 10.302551 11.099300 12.473110 5.833006 13.379057 13.966144 4.359141 2.498648 2.516630 0.000000 2.774974 6.762811 3.624430 3.074699 4.689861 6.872580 6.060173 5.217972 6.481269 4.111836 4.634807 8.286442 6.928142 5.516689 5.386545 8.904798 8.298425 4.939579 6.781999 6.043355 7.618575 7.310490 2.144199 1.105905 3.778923 7.348659 4.211305 8.993441 6.660182 3.684486 9.999087 9.039635 7.329392 6.103624 8.683350 8.193833 0.000000 3.334463 6.986258 4.239135 2.647117 5.082597 7.323366 6.552880 5.634821 6.895708 4.608369 5.161441 8.723901 7.421175 5.842995 5.688109 9.357488 8.771923 5.319561 6.954266 6.327600 7.746836 7.482497 2.142620 1.099566 4.519629 7.721925 4.762340 9.404992 7.160543 4.237077 10.442096 9.510391 7.462346 6.419374 8.753320 8.329587 1.794831 0.000000 2.533844 5.670160 2.443705 3.253388 3.525096 6.752995 6.260022 4.663706 6.043545 3.941663 4.895016 8.184187 7.372207 4.533826 3.984463 9.024782 8.663753 3.539829 5.309900 4.623491 6.079509 5.801795 2.158787 1.102192 2.979948 6.735228 4.822162 8.723042 7.334559 2.677633 10.102890 9.533767 5.913470 4.807132 7.122950 6.693843 1.781575 1.814942 0.000000 5.251024 6.949209 2.133071 6.475540 4.715824 9.179782 8.947720 6.822606 8.196102 6.538256 7.675265 10.562485 10.161860 6.096174 4.169426 11.568070 11.384515 2.815406 5.203939 2.884946 5.231462 4.254530 5.336162 4.161600 1.107087 8.613957 7.735904 10.908075 10.217192 4.246609 12.607094 12.311689 6.205613 2.327895 6.264006 4.762226 4.216112 4.571722 3.224093 0.000000 5.345137 6.723393 2.127726 7.051971 4.562641 8.884697 8.739666 6.624002 7.899923 6.458894 7.575340 10.202018 9.951157 5.899259 4.030782 11.217545 11.102065 2.741103 5.053601 2.862973 5.111871 4.190643 5.821179 4.879650 1.106294 8.261392 7.722738 10.500572 10.070803 4.140123 12.219222 12.033879 6.032542 2.416632 6.138189 4.729350 4.673760 5.582844 4.023989 1.809742 0.000000 4.325508 6.833916 2.052420 5.660844 4.500286 8.302081 7.892856 6.162246 7.508125 5.629524 6.588496 9.694577 8.996276 5.780219 4.439264 10.572995 10.256007 3.339929 5.727775 3.963341 6.104828 5.370644 4.472196 3.335154 1.100215 8.082565 6.525679 10.161284 8.957678 3.743341 11.628384 11.120617 6.597378 3.669747 7.191911 6.054422 2.979799 3.987026 2.690751 1.805000 1.804414 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H17NO4</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="0.235328"
                                 y3="1.604383"
                                 z3="-0.015449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.350702"
                                 y3="-2.588717"
                                 z3="0.611005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.21386"
                                 y3="1.222687"
                                 z3="-0.72447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.184106"
                                 y3="3.111699"
                                 z3="1.530856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.4068"
                                 y3="-0.587096"
                                 z3="0.001737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.506033"
                                 y3="-1.133377"
                                 z3="-0.129721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.7557"
                                 y3="0.28782"
                                 z3="-0.251254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.069702"
                                 y3="-0.706778"
                                 z3="0.084722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.163137"
                                 y3="-1.584885"
                                 z3="0.034694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.352162"
                                 y3="0.701829"
                                 z3="-0.02896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.645918"
                                 y3="1.187717"
                                 z3="-0.195958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.614171"
                                 y3="-2.043526"
                                 z3="-0.179928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.102712"
                                 y3="0.749036"
                                 z3="-0.417944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.285173"
                                 y3="-1.364568"
                                 z3="0.266117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.762633"
                                 y3="-0.996587"
                                 z3="0.057869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.916517"
                                 y3="-1.567771"
                                 z3="-0.343652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.161432"
                                 y3="-0.161061"
                                 z3="-0.463759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.742896"
                                 y3="-0.031345"
                                 z3="-0.338953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.204029"
                                 y3="-2.280652"
                                 z3="0.467548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.116092"
                                 y3="-0.343232"
                                 z3="-0.331292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.583405"
                                 y3="-2.588019"
                                 z3="0.477775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.538563"
                                 y3="-1.629976"
                                 z3="0.080319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.243483"
                                 y3="2.794874"
                                 z3="0.786562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.037677"
                                 y3="3.555058"
                                 z3="0.54702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.137018"
                                 y3="2.186547"
                                 z3="-1.328482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.944886"
                                 y3="-2.653438"
                                 z3="0.139137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.822682"
                                 y3="2.263928"
                                 z3="-0.268263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.421158"
                                 y3="-3.118399"
                                 z3="-0.08585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.291247"
                                 y3="1.825374"
                                 z3="-0.504565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.242582"
                                 y3="0.391463"
                                 z3="-0.271302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.758483"
                                 y3="-2.267285"
                                 z3="-0.379755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.188727"
                                 y3="0.197838"
                                 z3="-0.590132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.45489"
                                 y3="-3.016253"
                                 z3="0.76283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.858768"
                                 y3="0.399273"
                                 z3="-0.637632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.904857"
                                 y3="-3.584985"
                                 z3="0.796662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.606569"
                                 y3="-1.871927"
                                 z3="0.087411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.981362"
                                 y3="4.063089"
                                 z3="-0.433673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.167072"
                                 y3="4.311897"
                                 z3="1.334101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.897095"
                                 y3="2.865669"
                                 z3="0.515868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.901775"
                                 y3="2.52105"
                                 z3="-0.60123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.6324"
                                 y3="1.754713"
                                 z3="-2.218428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.512065"
                                 y3="3.040633"
                                 z3="-1.62922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 17 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.2182999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17NO4/c1-13(22)25-19-12-15-8-4-3-7-14(15)11-16(19)20(23)21-17-9-5-6-10-18(17)24-2/h3-12,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,16,17,21,22,12,13,19,20,9,11,23,6,7,8,15,18,10,14,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:42OO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s1s8;s7s10;s6;s7;s2s5s8;s5;s12;s13s16;s3s15;s15;s18;s19;s20s21;s1s4;s23;s3;s9;s11;s12;s13;s5;s16;s17;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4076743 0.1221363 0.0981311</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= 17020 NPrTT= 88147 LenC2= 14118 LenP2D= 43904.</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= 284 RedAO= T EigKep= 3.04D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 269 270 270 270 270 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.11377762516</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.78882850326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.324949121898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.37836025105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.589531747791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.40890443117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030544180117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.55519966691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146295235739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.56858745938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013387792470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.56986383089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001276371506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57009765385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233822961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57014647449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048820643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57015203563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005561144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57025483937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102803741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57025521524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000375866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57025515087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000064374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57025542803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000277160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57025546840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57025547096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57025547105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57025547111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.57025547116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</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">-1126.57025547</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.121108295306e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.721090282624e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.426620914025e+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=830769583.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264478 IEndB=      264478 NGot=   939524096 MDV=   120328934</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120328934 LenY=   120247837</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=  40470 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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523388 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=830517680.</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= 40470 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 1.15D+03 1.71D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.36D+02 2.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.10D+00 8.56D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 4.85D-04 1.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">101 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.22D-07 2.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.30D-11 3.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 3.04D-15 5.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 625 with 129 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 269.63 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">435.369 -10.439 257.792 -8.616 -14.514 115.727</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">769.973 -24.589 539.512 -7.691 -45.681 197.460</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">PT4838.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T09:04:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-18.83052 -18.80963 -18.78332 -18.73237 -14.03361 -10.05344 -10.00700 -9.98420 -9.97075 -9.96643 -9.95282 -9.93279 -9.92900 -9.92475 -9.92052 -9.91884 -9.91605 -9.91495 -9.91430 -9.91423 -9.91383 -9.91149 -9.90637 -9.90039 -9.89759 -1.02741 -0.98264 -0.96103 -0.94613 -0.85613 -0.80690 -0.77265 -0.76067 -0.71760 -0.70940 -0.69675 -0.68622 -0.67444 -0.66186 -0.64193 -0.60269 -0.59644 -0.56865 -0.55002 -0.54569 -0.53139 -0.52017 -0.49944 -0.48500 -0.47519 -0.45739 -0.45539 -0.43611 -0.43325 -0.42747 -0.42552 -0.42171 -0.41360 -0.40812 -0.40204 -0.39591 -0.38912 -0.38177 -0.37991 -0.37632 -0.37262 -0.36932 -0.36041 -0.35210 -0.34446 -0.34079 -0.33883 -0.33478 -0.31837 -0.31427 -0.30502 -0.29977 -0.29768 -0.28441 -0.28229 -0.26720 -0.26087 -0.24888 -0.22716 -0.21345 -0.20619 -0.20061 -0.18578</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.08871 -0.07645 -0.05524 -0.03468 -0.02825 -0.01737 0.00418 0.02161 0.04410 0.06153 0.06659 0.08990 0.09747 0.10233 0.10998 0.11229 0.11349 0.12240 0.12664 0.12860 0.12996 0.13322 0.13765 0.14509 0.14759 0.15382 0.16009 0.16257 0.17080 0.17371 0.17989 0.18294 0.18531 0.19042 0.20400 0.20923 0.21891 0.22305 0.22604 0.22950 0.23672 0.24173 0.24942 0.25147 0.25615 0.26010 0.26402 0.27149 0.27270 0.27847 0.28418 0.28634 0.28804 0.30186 0.30901 0.31086 0.31771 0.32392 0.32763 0.33527 0.33842 0.34535 0.35103 0.35362 0.35856 0.36014 0.36497 0.36760 0.37321 0.37898 0.38165 0.38330 0.38921 0.39497 0.39991 0.40557 0.40608 0.40899 0.41380 0.41951 0.42247 0.42653 0.42893 0.43444 0.43626 0.44540 0.45325 0.45648 0.46308 0.47656 0.48737 0.49335 0.50063 0.51449 0.53085 0.53698 0.54298 0.55377 0.56826 0.57891 0.58181 0.60415 0.60605 0.61034 0.61565 0.62188 0.63132 0.63407 0.63975 0.65156 0.67576 0.68462 0.70821 0.71956 0.73333 0.73833 0.76721 0.77610 0.78294 0.79700 0.79738 0.81094 0.81902 0.83898 0.85382 0.86125 0.87520 0.89239 0.90418 0.91768 0.92795 0.93887 0.94512 0.96118 0.97442 0.98885 0.99761 1.00317 1.01918 1.03349 1.03833 1.04034 1.04419 1.05985 1.07925 1.09932 1.10615 1.12320 1.13684 1.14960 1.15826 1.16854 1.17868 1.19603 1.21213 1.24230 1.25196 1.28718 1.29333 1.30086 1.34407 1.37393 1.37746 1.42262 1.44755 1.46629 1.51931 1.62961 1.71177 1.74773 1.78861 22.24915 22.31634 22.35226 22.45171 22.50108 22.52483 22.55349 22.56366 22.58714 22.59260 22.60991 22.62874 22.66710 22.67328 22.67882 22.70391 22.74902 22.75847 22.77758 22.79377 31.52876 41.50193 41.51259 41.54937 41.57488</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.360148 -0.283151 -0.329918 -0.189688 -0.478645 0.396908 0.434268 0.054180 -0.554634 0.327682 -0.541164 -0.415208 -0.416772 0.116726 0.323302 -0.240329 -0.236156 0.159688 -0.322686 -0.317469 -0.238078 -0.252152 0.260024 -0.766249 -0.534204 0.289322 0.264865 0.250560 0.245531 0.407711 0.231876 0.230778 0.316001 0.237248 0.227809 0.225628 0.243385 0.250391 0.283668 0.224455 0.236706 0.237938</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O O N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.360148 -0.283151 -0.329918 -0.189688 -0.070934 0.396908 0.434268 0.054180 -0.265313 0.327682 -0.276299 -0.164648 -0.171241 0.116726 0.323302 -0.008452 -0.005378 0.159688 -0.006685 -0.080221 -0.010269 -0.026524 0.260024 0.011196 0.164895</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">-7.51945521e-01 1.56577681e+00 -1.13400776e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.35369254e+02 -1.04389184e+01 2.57792216e+02 -8.61628155e+00 -1.45143733e+01 1.15727307e+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">-4.8770 -3.3218 -0.0006 0.0002 0.0005 6.9316 24.9236 28.9329 43.8670</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">24.9071 28.9108 43.8537 62.2969 70.6186 81.0929 92.7012 99.1354 102.1541 118.6334 146.3066 161.4035 184.2325 195.0733 228.7980 252.1149 257.6439 283.1342 301.4662 313.5200 319.5878 332.7283 367.1633 424.5470 461.1849 469.5219 479.9541 481.9916 509.6503 531.0263 551.1099 559.9507 562.8440 569.9878 598.4811 607.1966 635.0225 655.9634 709.6072 733.0298 738.2157 750.6559 754.5591 763.2430 780.2996 782.2265 811.4177 823.4920 851.6413 855.6789 861.9896 869.8058 905.3465 907.8249 940.0792 950.0162 976.0387 988.6217 989.0307 995.0401 995.3546 1020.9820 1030.8072 1043.6294 1049.5527 1104.6765 1114.8980 1136.7970 1137.6404 1151.1611 1163.5231 1173.8312 1174.3153 1198.2264 1202.8746 1238.5628 1257.6446 1259.9656 1276.4949 1301.5625 1324.5870 1389.8222 1391.9912 1401.7928 1427.2994 1427.6117 1436.5257 1447.1756 1452.6855 1455.7171 1459.0017 1467.4567 1470.2953 1485.4243 1506.4234 1523.1559 1565.9275 1586.5053 1599.8602 1602.3024 1611.6967 1640.9596 1690.7059 2966.1955 2999.6286 3056.6197 3090.5015 3122.4691 3125.4716 3131.8805 3136.2054 3141.6491 3146.1583 3147.4382 3153.8763 3164.9691 3169.8446 3170.4419 3199.2235 3421.6054</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">5.1111 6.2514 6.3124 4.1121 4.5796 4.0916 4.4103 4.1376 4.0924 1.2012 4.9387 5.9061 2.5722 6.4092 1.8031 3.7265 3.0055 6.1156 4.0494 4.4825 5.3901 4.8928 7.5986 3.7829 3.4894 5.0930 3.9788 3.1833 6.1284 4.0200 4.0532 3.9155 4.5868 5.6051 6.5205 5.8693 6.1812 5.5857 6.1393 4.0493 5.0838 4.2610 1.3449 1.3421 3.4703 3.2913 5.6737 1.3127 3.0966 1.3841 1.7577 3.8767 2.3455 2.9640 1.3455 1.5008 1.4548 1.8470 2.9324 1.5014 1.9218 2.4346 5.0877 2.0569 1.6230 2.3161 1.2666 1.6439 2.1818 1.4381 2.1277 1.0761 1.0873 2.3733 2.3062 1.5878 2.0688 2.7610 1.7965 1.8786 2.2776 7.0354 1.2231 5.5417 1.6967 2.8589 3.0585 1.7254 2.2713 1.2330 1.0619 1.0686 1.4624 1.5023 3.9921 2.3413 6.0374 7.1796 6.0958 5.1082 5.4407 6.7047 10.1149 1.0323 1.0380 1.1041 1.0955 1.1002 1.0856 1.0891 1.0857 1.1016 1.0930 1.0939 1.0915 1.1006 1.0978 1.0925 1.0949 1.0781</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0019 0.0031 0.0072 0.0094 0.0135 0.0159 0.0223 0.0240 0.0252 0.0100 0.0623 0.0907 0.0514 0.1437 0.0556 0.1396 0.1175 0.2889 0.2168 0.2596 0.3244 0.3191 0.6035 0.4017 0.4373 0.6615 0.5400 0.4357 0.9379 0.6679 0.7253 0.7233 0.8561 1.0729 1.3761 1.2750 1.4686 1.4161 1.8214 1.2820 1.6323 1.4146 0.4512 0.4606 1.2449 1.1866 2.2009 0.5245 1.3233 0.5971 0.7695 1.7280 1.1327 1.4393 0.7006 0.7981 0.8166 1.0636 1.6900 0.8759 1.1218 1.4953 3.1851 1.3200 1.0534 1.6652 0.9276 1.2516 1.6637 1.1228 1.6971 0.8736 0.8834 2.0077 1.9661 1.4351 1.9279 2.5825 1.7247 1.8750 2.3544 8.0067 1.3963 6.4160 2.0365 3.4329 3.7186 2.1290 2.8240 1.5395 1.3319 1.3559 1.8627 1.9530 5.3376 3.2004 8.7226 10.6472 9.1927 7.7269 8.3267 10.6371 17.0353 5.3514 5.5025 6.0777 6.1650 6.3199 6.2483 6.2938 6.2919 6.4061 6.3741 6.3845 6.3966 6.4953 6.4991 6.4702 6.6023 7.4366</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">1.7547 0.3609 0.6540 3.8811 0.9234 0.3057 5.0846 3.8056 1.9821 0.0612 0.6890 1.5893 2.4597 3.3169 1.4195 2.0853 1.0210 1.5371 5.6431 1.2987 4.6216 1.5214 3.9907 0.1249 8.0764 9.1806 3.5599 21.0708 33.8803 1.1929 1.5973 1.6776 7.4810 1.8322 2.1626 0.2353 8.7242 7.2126 13.9917 0.5257 9.8629 9.6191 74.8402 74.4995 7.1703 8.3414 46.2909 100.0721 25.9550 1.1993 5.1362 33.3106 16.7577 21.3692 6.5809 5.1052 16.9246 16.1553 38.1667 23.3856 82.8617 15.9488 101.2159 25.1370 7.9937 23.6874 0.6658 27.5300 271.0824 21.4022 83.9581 9.7288 1.7851 74.0224 147.5687 6.1204 62.9781 9.8529 8.7637 44.6564 27.8231 46.3043 37.3465 21.5882 62.5596 4.6044 21.2864 80.6746 18.1426 14.4139 40.9491 9.5443 89.1754 12.1167 9.4086 638.0133 18.5830 39.8695 47.1226 58.7495 48.1661 18.0583 172.0215 69.8921 5.1587 37.5154 6.3329 21.9300 1.4933 0.3363 0.8433 4.7733 13.0022 13.5406 22.4804 43.2532 24.9559 2.0354 10.5350 150.6747</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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   </module>
</module>
