<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269580</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.44419"
                        y3="0.22878"
                        z3="-1.27295"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.79752"
                        y3="-0.10246"
                        z3="1.80654"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.81011"
                        y3="-2.12145"
                        z3="1.01361"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.53407"
                        y3="-0.96688"
                        z3="-0.66546"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.63948"
                        y3="-1.38726"
                        z3="0.0526"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.69773"
                        y3="-0.18591"
                        z3="-0.54456"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.14882"
                        y3="1.98778"
                        z3="0.72865"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.81323"
                        y3="-1.50612"
                        z3="-0.63445"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.8754"
                        y3="0.53176"
                        z3="0.77471"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.50828"
                        y3="-1.06367"
                        z3="-1.14546"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.68067"
                        y3="-0.22362"
                        z3="-0.85851"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.05626"
                        y3="2.72622"
                        z3="-0.46174"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.50828"
                        y3="2.63305"
                        z3="1.92573"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.89857"
                        y3="-1.05986"
                        z3="0.24655"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.73178"
                        y3="0.24563"
                        z3="-1.67547"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.97495"
                        y3="-1.91615"
                        z3="0.69821"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.90934"
                        y3="-1.54429"
                        z3="-1.51496"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.26331"
                        y3="-0.98215"
                        z3="-0.26291"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.20391"
                        y3="-1.43854"
                        z3="0.54291"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.02795"
                        y3="-0.13988"
                        z3="-1.36979"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.32515"
                        y3="4.09653"
                        z3="-0.45367"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.77912"
                        y3="4.00226"
                        z3="1.92784"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.22389"
                        y3="-2.35547"
                        z3="1.14555"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.15531"
                        y3="-1.97729"
                        z3="-1.05789"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.68806"
                        y3="4.73364"
                        z3="0.73839"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.31449"
                        y3="-2.38492"
                        z3="0.27153"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.21431"
                        y3="-1.49082"
                        z3="-2.11499"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.06861"
                        y3="-1.40207"
                        z3="0.87072"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.51178"
                        y3="0.89451"
                        z3="-2.52214"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.76476"
                        y3="2.23346"
                        z3="-1.39334"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.57067"
                        y3="2.05087"
                        z3="2.84999"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.12545"
                        y3="-1.89296"
                        z3="1.38709"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.78972"
                        y3="-1.23015"
                        z3="-2.55056"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.41716"
                        y3="-2.08985"
                        z3="1.39996"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.87553"
                        y3="0.20069"
                        z3="-1.97727"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.25146"
                        y3="4.66999"
                        z3="-1.37682"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.05911"
                        y3="4.50042"
                        z3="2.85531"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.34494"
                        y3="-2.67433"
                        z3="2.18054"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.00512"
                        y3="-1.99989"
                        z3="-1.73886"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.89909"
                        y3="5.80356"
                        z3="0.7405"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.28694"
                        y3="-2.72566"
                        z3="0.62372"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
               </bondArray>
               <formula concise="C21H15NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.22899999999976</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/C21H15NO4/c23-21(17-9-5-2-6-10-17)20(15-16-7-3-1-4-8-16)26-19-13-11-18(12-14-19)22(24)25/h1-15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,23,24,21,22,16,17,12,13,19,20,14,15,10,8,7,18,11,6,9,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:41OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1;;;s2s6s7;s6s8;s1;s7;s7;s11;s11;s8;s8;s5;s14s18;s15s18;s12;s13;s16;s17;s21s22;s23s24;s10;s14;s15;s12;s13;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/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-4520.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=000269580.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000269580</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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 12 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="41">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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 0 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="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 3 4 5 6 6 7 7 7 8 8 8 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">6 11 9 5 5 18 9 10 9 12 13 10 16 17 27 14 15 21 30 22 31 19 28 20 29 23 32 24 33 19 20 34 35 25 36 25 37 26 38 26 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4165 1.3803 1.2137 1.2213 1.2217 1.4688 1.5123 1.3374 1.4822 1.4039 1.4066 1.4696 1.4037 1.4065 1.0995 1.4028 1.4115 1.3965 1.0935 1.3957 1.0941 1.3911 1.0934 1.3864 1.0892 1.3975 1.094 1.396 1.0888 1.4071 1.4107 1.0974 1.097 1.3995 1.0893 1.3993 1.0894 1.3979 1.0897 1.3996 1.0892 1.0905 1.0889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">6 3 3 4 1 1 9 9 9 12 10 10 16 2 2 6 6 6 8 1 1 14 7 7 21 7 7 22 11 11 19 11 11 20 8 8 23 8 8 24 5 5 19 14 14 18 15 15 18 12 12 25 13 13 25 16 16 26 17 17 26 21 21 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 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 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">11 4 18 18 9 10 10 12 13 13 16 17 17 6 7 7 8 27 27 14 15 15 21 30 30 22 31 31 19 28 28 20 29 29 23 32 32 24 33 33 19 20 20 18 34 34 18 35 35 25 36 36 25 37 37 26 38 38 26 39 39 22 40 40 24 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">118.1507 124.5414 117.7556 117.7029 113.8511 116.7236 129.2146 122.0661 118.1211 119.8127 121.3578 118.8477 119.7788 119.087 123.4764 117.4348 125.4177 119.285 115.2814 124.8222 112.6016 122.5761 119.9042 120.1957 119.8975 120.0593 119.3006 120.6401 118.4143 121.2214 120.3616 118.4339 119.8375 121.7285 119.9151 120.1457 119.9393 119.9342 120.1324 119.932 119.5328 119.3099 121.1572 119.748 120.684 119.568 119.6702 120.9258 119.4041 120.1036 119.9127 119.9836 119.9228 119.984 120.0931 120.246 119.6883 120.0656 120.1886 119.8736 119.9376 120.1965 119.8984 119.905 119.9345 120.0711 119.9943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">11 11 6 6 3 3 4 4 1 1 10 10 1 1 9 9 12 12 13 13 9 9 13 13 9 9 12 12 16 16 17 17 10 10 17 17 10 10 16 16 1 1 15 15 1 1 14 14 7 7 30 30 7 7 31 31 11 11 28 28 11 11 29 29 8 8 32 32 8 8 33 33 5 5 20 20 5 5 19 19 12 12 36 36 13 13 37 37 16 16 38 38 17 17 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">6 6 11 11 18 18 18 18 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">9 10 14 15 19 20 19 20 2 7 2 7 8 27 8 27 2 6 2 6 21 30 21 30 22 31 22 31 6 27 6 27 23 32 23 32 24 33 24 33 19 28 19 28 20 29 20 29 25 36 25 36 25 37 25 37 18 34 18 34 18 35 18 35 26 38 26 38 26 39 26 39 14 34 14 34 15 35 15 35 22 40 22 40 21 40 21 40 24 41 24 41 23 41 23 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">76.2312 -108.5515 -0.6616 179.2214 0.3666 -179.6954 -179.6833 0.2548 -115.3229 65.1476 70.1927 -109.3368 -172.7929 5.68 1.5588 -179.9682 171.281 -9.2119 -8.5883 170.9188 179.9371 -0.6601 -0.1958 179.2071 -179.7785 0.3227 0.3491 -179.5496 -47.8941 133.5789 133.5512 -44.9759 -178.7748 1.1974 -0.2333 179.7389 179.1774 -1.2551 0.5994 -179.8332 179.8281 -0.7672 -0.0437 179.361 -179.7995 0.1941 0.0865 -179.92 -0.0783 179.8795 -179.4829 0.4749 -0.2274 179.8922 179.67 -0.2104 -0.0958 179.867 -179.5058 0.457 0.0111 179.9931 -179.9823 -0.0004 -0.1702 179.9114 179.8574 -0.061 -0.5632 179.575 179.8685 0.0067 -179.8689 0.1679 0.1943 -179.7689 179.9125 -0.0698 -0.1506 179.8672 0.2012 -179.8874 -179.7565 0.1548 -0.0477 -179.959 179.8326 -0.0787 0.2089 -179.8625 -179.873 0.0556 0.1595 -179.7691 -179.9787 0.0926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 17391 NPrTT= 90691 LenC2= 14316 LenP2D= 44649.</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= 290 RedAO= T EigKep= 5.19D-04 NBF= 290</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 216</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="117">0.00274 0.00571 0.00781 0.01120 0.01475 0.01627 0.01737 0.01779 0.01927 0.01980 0.01993 0.02035 0.02041 0.02051 0.02065 0.02075 0.02079 0.02092 0.02097 0.02102 0.02104 0.02106 0.02111 0.02111 0.02113 0.02117 0.02120 0.02121 0.02124 0.02126 0.02147 0.02163 0.02367 0.02524 0.02916 0.03575 0.04372 0.09943 0.15643 0.15841 0.15997 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16011 0.16015 0.16041 0.16082 0.16126 0.21023 0.21976 0.21996 0.22005 0.22011 0.22052 0.23200 0.23328 0.23507 0.23643 0.24529 0.24805 0.24869 0.24996 0.25025 0.25062 0.25149 0.26089 0.29779 0.30400 0.32184 0.33731 0.33876 0.33983 0.34018 0.34247 0.34342 0.34454 0.34605 0.34754 0.34848 0.34886 0.34899 0.34904 0.34911 0.34941 0.34960 0.35369 0.40462 0.40698 0.41223 0.41573 0.41577 0.41770 0.43404 0.44134 0.44541 0.44873 0.45116 0.45228 0.45601 0.45873 0.45911 0.46121 0.46203 0.46643 0.47273 0.48430 0.50799 0.54721 0.64355 0.76199 0.94714 0.97226</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.41822378D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00095898 0.00000036</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000016 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="206">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="206">2.73263 2.65536 2.40890 2.44467 2.44533 2.78800 2.83473 2.59827 2.83320 2.68757 2.68773 2.77448 2.69888 2.70395 2.08116 2.68028 2.67889 2.66568 2.06725 2.66030 2.06916 2.65758 2.06647 2.65031 2.06622 2.66357 2.06471 2.65950 2.07356 2.66961 2.67532 2.06548 2.06510 2.67363 2.06984 2.67674 2.06957 2.67414 2.07031 2.67450 2.06982 2.07069 2.07055 2.07296 2.16116 2.06192 2.06011 2.01357 1.98511 2.27957 2.14701 2.05135 2.08277 2.19796 2.02280 2.06228 2.09588 2.09755 2.08974 2.34827 1.94931 1.98285 2.15470 2.01279 2.11512 2.09557 2.09440 2.09317 2.10213 2.06651 2.11453 2.07975 2.10626 2.09706 2.08798 2.07673 2.11847 2.09845 2.08109 2.10329 2.11719 2.07930 2.08659 2.08048 2.07873 2.12396 2.08277 2.11794 2.08245 2.07676 2.12340 2.08303 2.09858 2.09087 2.09374 2.09362 2.09458 2.09498 2.10972 2.08226 2.09110 2.09148 2.09366 2.09805 2.09355 2.09460 2.09504 2.08686 2.09871 2.09753 1.12621 -2.11048 0.23007 -2.94734 -0.00716 3.13930 3.13356 -0.00317 -2.59017 0.55784 0.66617 -2.46901 -3.01017 0.04414 0.01816 3.07248 -2.74506 0.39012 0.32732 -2.82069 3.07212 -0.05971 0.00093 -3.13090 -3.08900 0.04598 -0.01398 3.12100 -0.31736 2.91274 2.84302 -0.21006 3.13196 -0.03834 -0.02881 3.08407 -3.12990 -0.00342 0.02895 -3.12775 3.11169 -0.01323 0.00794 -3.11697 -3.11286 0.03131 -0.00620 3.13797 0.01197 -3.12868 -3.13938 0.00315 0.01407 -3.12982 -3.12073 0.01857 -0.00334 -3.13819 3.12167 -0.01319 -0.00013 -3.13967 3.13883 -0.00071 0.01141 3.13795 -3.10110 0.02544 -0.01122 3.13424 -3.13764 0.00782 -3.13955 -0.00455 -0.00295 3.13204 3.14131 -0.00229 0.00471 -3.13888 -0.01196 3.13189 3.12870 -0.01064 -0.00108 3.13826 -3.14037 -0.00103 0.00694 3.13449 -3.11952 0.00803 -0.00705 -3.13461 3.13066 0.00310</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="206">0.00015 -0.00008 -0.00002 -0.00003 -0.00002 -0.00015 -0.00008 0.00005 0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00009 0.00008 0.00012 -0.00009 -0.00003 0.00006 -0.00005 -0.00001 0.00000 -0.00004 0.00004 0.00019 -0.00005 -0.00012 0.00008 0.00000 -0.00008 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00005 0.00004 -0.00005 0.00002 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00006 0.00006 -0.00012 0.00007 -0.00003 -0.00005 0.00006 -0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00045 0.00065 -0.00095 -0.00080 -0.00006 -0.00007 0.00003 0.00002 -0.00014 -0.00024 -0.00038 -0.00048 -0.00042 -0.00005 -0.00018 0.00019 -0.00019 -0.00009 -0.00014 -0.00004 0.00006 0.00009 0.00001 0.00004 -0.00007 -0.00006 -0.00001 -0.00001 0.00070 0.00032 0.00048 0.00010 -0.00014 -0.00003 0.00009 0.00020 0.00004 0.00006 -0.00016 -0.00015 0.00015 0.00013 -0.00001 -0.00003 -0.00012 -0.00015 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00005 0.00005 -0.00007 -0.00006 0.00010 0.00008 0.00009 0.00007 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00011 -0.00003 -0.00012 -0.00003 0.00004 -0.00005 0.00006 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="206">2.73278 2.65528 2.40888 2.44464 2.44531 2.78785 2.83465 2.59832 2.83321 2.68753 2.68777 2.77447 2.69888 2.70396 2.08117 2.68027 2.67894 2.66568 2.06726 2.66028 2.06917 2.65758 2.06646 2.65025 2.06622 2.66356 2.06470 2.65949 2.07356 2.66961 2.67538 2.06549 2.06511 2.67361 2.06984 2.67675 2.06957 2.67414 2.07030 2.67450 2.06981 2.07069 2.07055 2.07294 2.16117 2.06191 2.06011 2.01361 1.98502 2.27964 2.14713 2.05127 2.08274 2.19802 2.02275 2.06227 2.09587 2.09751 2.08978 2.34847 1.94926 1.98273 2.15478 2.01279 2.11505 2.09558 2.09440 2.09316 2.10215 2.06650 2.11452 2.07977 2.10628 2.09701 2.08801 2.07668 2.11849 2.09846 2.08105 2.10332 2.11720 2.07930 2.08659 2.08054 2.07879 2.12384 2.08284 2.11792 2.08241 2.07682 2.12338 2.08299 2.09861 2.09084 2.09374 2.09362 2.09457 2.09499 2.10972 2.08227 2.09110 2.09148 2.09364 2.09806 2.09352 2.09460 2.09506 2.08686 2.09870 2.09754 1.12666 -2.10982 0.22912 -2.94814 -0.00722 3.13923 3.13359 -0.00315 -2.59030 0.55760 0.66580 -2.46949 -3.01059 0.04410 0.01799 3.07267 -2.74525 0.39003 0.32717 -2.82073 3.07217 -0.05963 0.00094 -3.13086 -3.08907 0.04592 -0.01399 3.12099 -0.31666 2.91306 2.84350 -0.20996 3.13182 -0.03837 -0.02872 3.08428 -3.12986 -0.00336 0.02879 -3.12790 3.11184 -0.01310 0.00793 -3.11700 -3.11298 0.03116 -0.00617 3.13797 0.01198 -3.12869 -3.13940 0.00312 0.01408 -3.12981 -3.12073 0.01857 -0.00335 -3.13821 3.12168 -0.01318 -0.00016 -3.13969 3.13882 -0.00071 0.01146 3.13801 -3.10117 0.02537 -0.01112 3.13432 -3.13755 0.00789 -3.13955 -0.00455 -0.00294 3.13206 3.14133 -0.00227 0.00472 -3.13888 -0.01197 3.13186 3.12869 -0.01066 -0.00107 3.13828 -3.14036 -0.00101 0.00683 3.13447 -3.11964 0.00800 -0.00701 -3.13466 3.13072 0.00307</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">0.000054 0.000010 0.003340 0.000959</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">-4.120808e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 3 4 5 6 6 7 7 7 8 8 8 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">6 11 9 5 5 18 9 10 9 12 13 10 16 17 27 14 15 21 30 22 31 19 28 20 29 23 32 24 33 19 20 34 35 25 36 25 37 26 38 26 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.446 1.4052 1.2747 1.2937 1.294 1.4753 1.5001 1.3749 1.4993 1.4222 1.4223 1.4682 1.4282 1.4309 1.1013 1.4183 1.4176 1.4106 1.0939 1.4078 1.095 1.4063 1.0935 1.4025 1.0934 1.4095 1.0926 1.4073 1.0973 1.4127 1.4157 1.093 1.0928 1.4148 1.0953 1.4165 1.0952 1.4151 1.0956 1.4153 1.0953 1.0958 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">6 3 3 4 1 1 9 9 9 12 10 10 16 2 2 6 6 6 8 1 1 14 7 7 21 7 7 22 11 11 19 11 11 20 8 8 23 8 8 24 5 5 19 14 14 18 15 15 18 12 12 25 13 13 25 16 16 26 17 17 26 21 21 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 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 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">11 4 18 18 9 10 10 12 13 13 16 17 17 6 7 7 8 27 27 14 15 15 21 30 30 22 31 31 19 28 28 20 29 29 23 32 32 24 33 33 19 20 20 18 34 34 18 35 35 25 36 36 25 37 37 26 38 38 26 39 39 22 40 40 24 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">118.7721 123.8252 118.1393 118.0354 115.3692 113.7385 130.6097 123.0149 117.534 119.3341 125.9336 115.898 118.16 120.085 120.1809 119.7331 134.5462 111.6874 113.6087 123.4555 115.3245 121.1876 120.0674 120.0003 119.9299 120.443 118.4024 121.1535 119.161 120.6796 120.1525 119.6323 118.9881 121.3795 120.2322 119.2377 120.5094 121.3063 119.1351 119.5531 119.2028 119.1026 121.6939 119.334 121.3491 119.3158 118.9896 121.6617 119.3486 120.24 119.7978 119.9622 119.9557 120.0107 120.0334 120.8781 119.3049 119.8114 119.8328 119.9576 120.2091 119.9514 120.0117 120.0368 119.5682 120.2472 120.1797</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">11 11 6 6 3 3 4 4 1 1 10 10 1 1 9 9 12 12 13 13 9 9 13 13 9 9 12 12 16 16 17 17 10 10 17 17 10 10 16 16 1 1 15 15 1 1 14 14 7 7 30 30 7 7 31 31 11 11 28 28 11 11 29 29 8 8 32 32 8 8 33 33 5 5 20 20 5 5 19 19 12 12 36 36 13 13 37 37 16 16 38 38 17 17 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">6 6 11 11 18 18 18 18 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">9 10 14 15 19 20 19 20 2 7 2 7 8 27 8 27 2 6 2 6 21 30 21 30 22 31 22 31 6 27 6 27 23 32 23 32 24 33 24 33 19 28 19 28 20 29 20 29 25 36 25 36 25 37 25 37 18 34 18 34 18 35 18 35 26 38 26 38 26 39 26 39 14 34 14 34 15 35 15 35 22 40 22 40 21 40 21 40 24 41 24 41 23 41 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">64.5273 -120.9213 13.1823 -168.8699 -0.4103 179.8687 179.5397 -0.1814 -148.4056 31.9616 38.1688 -141.4639 -172.4703 2.5293 1.0406 176.0402 -157.2802 22.3522 18.7538 -161.6138 176.0194 -3.4212 0.0535 -179.3871 -176.9866 2.6346 -0.8011 178.8201 -18.1835 166.8876 162.8933 -12.0356 179.448 -2.1968 -1.6507 176.7045 -179.3302 -0.1958 1.6588 -179.2069 178.2866 -0.7579 0.455 -178.5894 -178.3537 1.7937 -0.3551 179.7923 0.686 -179.2603 -179.873 0.1807 0.8061 -179.3256 -178.8045 1.0638 -0.1912 -179.8052 178.8585 -0.7556 -0.0075 -179.8898 179.8414 -0.0409 0.654 179.7914 -177.6801 1.4573 -0.6429 179.5788 -179.7738 0.448 -179.8828 -0.2608 -0.1693 179.4527 179.9839 -0.131 0.2701 -179.8448 -0.6851 179.4441 179.2611 -0.6097 -0.0617 179.8091 -179.9299 -0.0592 0.3978 179.5933 -178.7353 0.4602 -0.404 -179.6001 179.3737</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.44419"
                                 y3="0.22878"
                                 z3="-1.272954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.797523"
                                 y3="-0.102457"
                                 z3="1.806541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.810107"
                                 y3="-2.121451"
                                 z3="1.013608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.534074"
                                 y3="-0.966884"
                                 z3="-0.665462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.639478"
                                 y3="-1.387264"
                                 z3="0.052599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.697733"
                                 y3="-0.185909"
                                 z3="-0.544556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.14882"
                                 y3="1.987784"
                                 z3="0.728651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.81323"
                                 y3="-1.506118"
                                 z3="-0.634445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.875403"
                                 y3="0.531757"
                                 z3="0.774708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.508281"
                                 y3="-1.063666"
                                 z3="-1.145458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.68067"
                                 y3="-0.223617"
                                 z3="-0.858506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.05626"
                                 y3="2.72622"
                                 z3="-0.461738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.508277"
                                 y3="2.633054"
                                 z3="1.925727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.898568"
                                 y3="-1.059858"
                                 z3="0.246549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.731784"
                                 y3="0.245625"
                                 z3="-1.675468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.974953"
                                 y3="-1.916149"
                                 z3="0.698205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.909339"
                                 y3="-1.544294"
                                 z3="-1.514964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.263312"
                                 y3="-0.982154"
                                 z3="-0.262914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.203906"
                                 y3="-1.438537"
                                 z3="0.542907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.027953"
                                 y3="-0.139883"
                                 z3="-1.369793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.325148"
                                 y3="4.096534"
                                 z3="-0.45367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.779124"
                                 y3="4.002256"
                                 z3="1.927839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.223887"
                                 y3="-2.355473"
                                 z3="1.145548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.155306"
                                 y3="-1.977292"
                                 z3="-1.057892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.688061"
                                 y3="4.733644"
                                 z3="0.738385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.314494"
                                 y3="-2.384918"
                                 z3="0.271526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.214312"
                                 y3="-1.490821"
                                 z3="-2.114991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.068612"
                                 y3="-1.40207"
                                 z3="0.870718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.511778"
                                 y3="0.894505"
                                 z3="-2.522144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.764761"
                                 y3="2.233463"
                                 z3="-1.393343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.57067"
                                 y3="2.050873"
                                 z3="2.849986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.125452"
                                 y3="-1.892958"
                                 z3="1.387089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.789716"
                                 y3="-1.230145"
                                 z3="-2.550562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.417157"
                                 y3="-2.089854"
                                 z3="1.399957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.87553"
                                 y3="0.200691"
                                 z3="-1.977266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.251462"
                                 y3="4.669987"
                                 z3="-1.376818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.059114"
                                 y3="4.500418"
                                 z3="2.855306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.344935"
                                 y3="-2.674334"
                                 z3="2.180537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.005121"
                                 y3="-1.999886"
                                 z3="-1.738855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.899094"
                                 y3="5.803561"
                                 z3="0.740496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.286943"
                                 y3="-2.725657"
                                 z3="0.623718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                        </bondArray>
                        <formula concise="C21H15NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.22899999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15NO4/c23-21(17-9-5-2-6-10-17)20(15-16-7-3-1-4-8-16)26-19-13-11-18(12-14-19)22(24)25/h1-15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,23,24,21,22,16,17,12,13,19,20,14,15,10,8,7,18,11,6,9,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:41OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1;;;s2s6s7;s6s8;s1;s7;s7;s11;s11;s8;s8;s5;s14s18;s15s18;s12;s13;s16;s17;s21s22;s23s24;s10;s14;s15;s12;s13;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2721780 0.1138749 0.0919296</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="200">-0.11729 -0.11405 -0.07051 -0.06147 -0.05583 -0.04497 -0.03245 -0.02816 -0.01079 0.06250 0.07536 0.08565 0.08631 0.09048 0.09579 0.09772 0.11642 0.11905 0.12340 0.12664 0.12696 0.12936 0.13580 0.13933 0.14553 0.15109 0.15294 0.15540 0.15917 0.17633 0.18236 0.18890 0.19170 0.19577 0.20153 0.20546 0.21071 0.21205 0.21994 0.22790 0.23205 0.24688 0.25255 0.25507 0.26280 0.26597 0.26736 0.26849 0.27623 0.27945 0.28292 0.29010 0.29696 0.30595 0.31195 0.31751 0.32112 0.32315 0.32877 0.33132 0.33988 0.34331 0.34380 0.34841 0.35243 0.35543 0.35711 0.36250 0.36774 0.37115 0.37362 0.37605 0.38565 0.38807 0.39330 0.39478 0.40068 0.40403 0.41248 0.41365 0.41631 0.41961 0.42147 0.42605 0.44216 0.44405 0.44460 0.45171 0.45744 0.45896 0.46446 0.47692 0.49526 0.50181 0.50940 0.51409 0.51927 0.54214 0.55118 0.55895 0.56060 0.56683 0.58114 0.58190 0.59380 0.59605 0.61288 0.61648 0.61794 0.62661 0.62922 0.64018 0.64300 0.64799 0.65627 0.66352 0.67043 0.68758 0.68871 0.69725 0.72130 0.72326 0.73973 0.74337 0.75212 0.77065 0.80734 0.82180 0.82506 0.84868 0.86275 0.87168 0.88046 0.89207 0.89646 0.89861 0.90640 0.91394 0.93426 0.94413 0.95242 0.96128 0.97493 0.98180 0.99503 1.00045 1.02987 1.03271 1.04927 1.06178 1.08406 1.09138 1.11097 1.12723 1.15965 1.17331 1.18342 1.19206 1.21739 1.25616 1.26294 1.29630 1.32245 1.34029 1.36053 1.37297 1.38974 1.46773 1.48192 1.50307 1.57220 1.76222 1.81038 1.81986 22.22911 22.28255 22.38732 22.46831 22.51469 22.52964 22.53828 22.54763 22.55128 22.55444 22.59741 22.60414 22.64207 22.67097 22.67977 22.68451 22.70028 22.72929 22.76276 22.77566 22.78751 31.34730 41.47700 41.56301 41.56841 41.60452</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="290">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="290">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
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                             dataType="xsd:double"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.9959 3.3651 -1.8890</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.9897</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-182.1185 -136.8938 -139.5092</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.8912 -4.7084 1.1773</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-29.2780 15.9467 13.3313 10.8912 -4.7084 1.1773</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-364.6372 102.1245 -6.2575 -44.2386 50.4779 -22.4198 -15.5942 14.9964 14.0222 -0.1798</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11945.8185 -3651.7015 -1187.3202 1120.2221 168.0386 69.6362 -200.0739 170.7790 -202.9244 -2431.9620 -1799.7067 -789.5600 -33.7598 -41.8373 115.4877</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-0.016575"
                                 y3="0.089286"
                                 z3="-1.36583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.678389"
                                 y3="-0.005334"
                                 z3="1.8308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.683763"
                                 y3="-1.225419"
                                 z3="1.225258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.29476"
                                 y3="0.020904"
                                 z3="-0.587228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.403147"
                                 y3="-0.537555"
                                 z3="0.166174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.108907"
                                 y3="-0.276625"
                                 z3="-0.491779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.804389"
                                 y3="1.970063"
                                 z3="0.768593">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.223622"
                                 y3="-1.823344"
                                 z3="-0.60949">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.222129"
                                 y3="0.530169"
                                 z3="0.767782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.942245"
                                 y3="-1.23495"
                                 z3="-1.018695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.30135"
                                 y3="-0.085113"
                                 z3="-0.910729">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.738115"
                                 y3="2.758349"
                                 z3="-0.413298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.546382"
                                 y3="2.579098"
                                 z3="2.027721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.637344"
                                 y3="-0.843155"
                                 z3="0.240003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.304092"
                                 y3="0.517288"
                                 z3="-1.711499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.78844"
                                 y3="-1.773044"
                                 z3="0.701299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.943261"
                                 y3="-2.524227"
                                 z3="-1.628444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.984142"
                                 y3="-0.380919"
                                 z3="-0.206023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.990688"
                                 y3="-0.988611"
                                 z3="0.593648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.653742"
                                 y3="0.37019"
                                 z3="-1.359685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.418077"
                                 y3="4.129722"
                                 z3="-0.331132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.211931"
                                 y3="3.944405"
                                 z3="2.104514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.038117"
                                 y3="-2.371846"
                                 z3="0.959045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.190554"
                                 y3="-3.120224"
                                 z3="-1.364482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.14749"
                                 y3="4.72431"
                                 z3="0.923846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.747249"
                                 y3="-3.04245"
                                 z3="-0.06561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.592182"
                                 y3="-1.581723"
                                 z3="-2.003617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.858471"
                                 y3="-1.323362"
                                 z3="0.838802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.00473"
                                 y3="1.091089"
                                 z3="-2.592776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.944398"
                                 y3="2.303368"
                                 z3="-1.386515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.620799"
                                 y3="1.962531"
                                 z3="2.929515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.228624"
                                 y3="-1.289569"
                                 z3="1.505427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.517655"
                                 y3="-2.584094"
                                 z3="-2.638048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.29008"
                                 y3="-1.567461"
                                 z3="1.471118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.453425"
                                 y3="0.821737"
                                 z3="-1.951996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.380156"
                                 y3="4.735385"
                                 z3="-1.242965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.003856"
                                 y3="4.403548"
                                 z3="3.076775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.455627"
                                 y3="-2.32717"
                                 z3="1.970943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.725626"
                                 y3="-3.645557"
                                 z3="-2.162858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.109645"
                                 y3="5.787866"
                                 z3="0.982392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.714886"
                                 y3="-3.510047"
                                 z3="0.147845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                        </bondArray>
                        <formula concise="C21H15NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.22899999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15NO4/c23-21(17-9-5-2-6-10-17)20(15-16-7-3-1-4-8-16)26-19-13-11-18(12-14-19)22(24)25/h1-15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,23,24,21,22,16,17,12,13,19,20,14,15,10,8,7,18,11,6,9,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:41OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1;;;s2s6s7;s6s8;s1;s7;s7;s11;s11;s8;s8;s5;s14s18;s15s18;s12;s13;s16;s17;s21s22;s23s24;s10;s14;s15;s12;s13;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.604029 0.000000 6.398128 7.487094 0.000000 6.359548 8.331786 2.282924 0.000000 5.666865 7.293997 1.293662 1.294011 0.000000 1.446045 2.406716 7.070275 7.410258 6.550407 0.000000 2.951904 2.407146 7.246776 7.485679 6.721946 2.594007 0.000000 3.809902 3.412905 9.114017 9.695429 8.756486 2.622635 4.705500 0.000000 2.489988 1.274733 7.140218 7.655000 6.737674 1.500077 1.499267 3.382584 0.000000 2.362690 3.114675 7.949302 8.343356 7.472955 1.374947 3.842034 1.468191 2.612607 0.000000 1.405155 4.049839 5.006823 5.005001 4.264875 2.453882 3.387921 4.856703 3.092559 3.443064 0.000000 2.924352 3.682124 7.732774 7.548854 6.993845 3.058547 1.422200 5.216142 2.567879 4.214602 3.534421 0.000000 4.242175 2.828339 7.343910 7.757806 6.969633 3.849606 1.422285 5.788263 2.498437 5.077011 4.375686 2.455090 0.000000 2.486684 3.771825 4.182148 4.808579 3.778904 2.897992 3.762401 5.031043 3.215767 3.814614 1.418346 4.363535 4.435810 0.000000 2.384988 5.355481 4.804555 4.175622 3.773923 3.710334 4.233682 6.103163 4.310596 4.645610 1.417607 3.995335 5.134007 2.470571 0.000000 4.687031 2.975381 9.502477 10.322281 9.289676 3.292811 4.787477 1.428186 3.448937 2.579993 5.599439 5.574974 5.586723 5.524185 6.941626 0.000000 4.724222 4.841574 10.124727 10.600892 9.722287 3.791739 5.983055 1.430869 4.740865 2.457254 5.828408 6.297233 7.137944 6.120478 6.948894 2.452743 0.000000 4.191895 6.029426 2.377069 2.376075 1.475344 5.102126 5.422824 7.361742 5.374350 6.042505 2.789531 5.674300 5.854653 2.433118 2.428128 7.948226 8.334313 0.000000 3.747673 4.929266 2.776267 3.651093 2.491213 4.300205 4.815285 6.384510 4.481612 5.195590 2.435841 5.381229 5.224555 1.406329 2.837755 6.825211 7.441469 1.412698 0.000000 3.681056 6.225097 3.653612 2.773747 2.492522 4.884102 5.192695 7.257583 5.322201 5.831622 2.437746 5.087962 5.830508 2.845534 1.402486 8.014186 8.134146 1.415720 2.470120 0.000000 4.190099 4.833325 8.266338 7.874653 7.477796 4.463065 2.454131 6.586923 3.848492 5.619211 4.588812 1.410617 2.825789 5.411142 4.729196 6.875166 7.641006 6.304052 6.218700 5.636639 0.000000 5.190703 4.222068 7.890462 8.060793 7.441386 5.036109 2.456363 7.050037 3.803204 6.290798 5.255353 2.832486 1.407771 5.460490 5.712920 6.888371 8.348712 6.453994 6.072408 6.302310 2.451369 0.000000 6.056244 4.200965 10.786281 11.685474 10.630769 4.683324 6.067363 2.460396 4.797920 3.845570 6.993858 6.833172 6.769756 6.885905 8.329882 1.409499 2.813721 9.312483 8.155278 9.404450 8.079586 8.031139 0.000000 6.088597 5.678703 11.337893 11.932446 11.010885 5.050496 7.049785 2.474012 5.798303 3.771650 7.180711 7.435495 8.096767 7.374253 8.337964 2.836947 1.407348 9.644733 8.678178 9.508133 8.741057 9.312873 2.445830 0.000000 5.171384 5.053291 8.336285 8.118372 7.685757 5.285610 2.835754 7.394963 4.332438 6.519769 5.347463 2.449857 2.445320 5.886420 5.536635 7.451286 8.571077 6.664109 6.526459 6.214679 1.414823 1.416467 8.618289 9.602378 0.000000 6.658751 5.419969 11.646285 12.436487 11.430641 5.417160 7.088938 2.854946 5.825363 4.318968 7.690437 7.672129 7.939323 7.711194 8.955712 2.456923 2.442413 10.089769 9.000245 10.084610 8.939274 9.174166 1.415095 1.415283 9.625948 0.000000 2.383606 4.146709 7.968184 8.171807 7.398169 2.054870 4.573942 2.159529 3.503952 1.101302 3.436099 4.700507 5.887089 4.001144 4.435328 3.489516 2.560594 5.980691 5.300969 5.634211 6.065998 7.022815 4.612605 3.965320 7.100932 4.811878 0.000000 2.760740 3.026040 4.841733 5.778742 4.660901 2.595512 3.690079 4.360162 2.787386 3.361863 2.188667 4.558202 4.314665 1.093527 3.461481 4.670643 5.530462 3.427781 2.172213 3.938909 5.721403 5.522424 5.990286 6.683852 6.131356 6.885402 3.761887 0.000000 2.568011 5.859653 5.786093 4.855088 4.670494 3.997445 4.467947 6.305792 4.692611 4.844254 2.169671 3.879830 5.483734 3.449769 1.093395 7.253621 7.027023 3.432414 3.930720 2.181616 4.496478 5.926173 8.614467 8.427098 5.495360 9.141438 4.519824 4.349622 0.000000 2.400717 4.027402 7.950234 7.632425 7.125518 2.735686 2.185220 4.777905 2.803991 3.694683 3.312793 1.093943 3.448398 4.383099 3.721341 5.391167 5.688355 5.734934 5.499370 4.988064 2.174033 3.926423 6.642124 6.888082 3.440028 7.306841 3.986774 4.621206 3.409112 0.000000 4.724842 2.489611 7.267394 7.997647 7.083390 4.117927 2.168720 5.799318 2.662020 5.249616 4.757624 3.438239 1.094955 4.494948 5.672982 5.380839 7.207271 6.043910 5.216163 6.261348 3.920413 2.185321 6.494788 8.071894 3.445889 7.765378 6.151514 4.166103 6.176448 4.341544 0.000000 4.523563 2.039205 8.917020 9.838262 8.767360 3.083519 4.128564 2.181242 2.807417 2.833540 5.273443 5.125405 4.736433 5.047596 6.650135 1.092596 3.443289 7.468514 6.292993 7.637449 6.375017 6.070735 2.178100 3.928975 6.782209 3.447350 3.882871 4.141241 7.060510 5.146865 4.405103 0.000000 4.585090 5.477546 10.071604 10.357382 9.572496 3.966478 6.301377 2.186377 5.154392 2.631427 5.696608 6.420050 7.566796 6.155328 6.661066 3.447080 1.097280 8.188143 7.439621 7.860721 7.746262 8.720149 3.911001 2.169792 8.801015 3.434912 2.261569 5.729608 6.633684 5.663503 7.749925 4.350600 0.000000 4.661229 5.220660 2.430465 3.973386 2.688613 4.987014 5.456399 6.842712 5.025411 5.804046 3.438837 6.204031 5.676460 2.184445 3.930319 7.123225 7.927415 2.168504 1.093003 3.449665 7.032526 6.560940 8.382607 9.075949 7.190464 9.284957 5.992534 2.524307 5.023469 6.409382 5.466510 6.524714 8.016485 0.000000 4.567382 7.252085 3.974861 2.427846 2.690034 5.854757 6.030329 8.230178 6.300327 6.782743 3.441248 5.750665 6.627559 3.937897 2.184070 9.038872 9.044584 2.171411 3.449241 1.092804 6.107495 6.926174 10.428926 10.435065 6.683485 11.069966 6.506048 5.031272 2.545439 5.625966 7.132904 8.684772 8.695313 4.333514 0.000000 4.661923 5.797229 8.854063 8.198222 7.952117 5.120118 3.445773 7.176595 4.736651 6.175380 5.116156 2.173742 3.921045 6.114704 5.021658 7.599751 8.096066 6.804331 6.892015 5.944820 1.095310 3.443771 8.778279 9.212236 2.179295 9.522950 6.477149 6.525057 4.559668 2.500737 5.015598 7.208849 8.084858 7.782207 6.259623 0.000000 6.192719 4.877987 8.213550 8.503238 7.881737 5.988300 3.448247 7.920203 4.671049 7.233456 6.144252 3.927649 2.173354 6.186170 6.584619 7.623402 9.254840 7.040740 6.648954 7.023401 3.443892 1.095171 8.702559 10.160401 2.181426 9.914839 8.009784 6.208835 6.866630 5.021587 2.522076 6.729030 9.686750 7.005790 7.614806 4.348778 0.000000 6.823240 4.436000 11.218552 12.252726 11.152260 5.400343 6.445609 3.448814 5.247332 4.740753 7.680339 7.334987 6.940848 7.450416 9.047904 2.167617 3.909178 9.881110 8.661924 10.067246 8.506934 8.175992 1.095559 3.438642 8.887975 2.178122 5.592766 6.492859 9.389833 7.284614 6.534215 2.500573 5.006450 8.792859 11.112803 9.271963 8.731967 0.000000 6.868593 6.751345 12.145392 12.665514 11.787012 5.954519 8.021669 3.463155 6.804912 4.629699 7.976402 8.303387 9.117667 8.236536 9.055903 3.932224 2.172511 10.429126 9.520075 10.234445 9.590634 10.306251 3.441117 1.095300 10.521313 2.182351 4.622784 7.599532 9.076291 7.671542 9.134669 5.024144 2.495525 9.940182 11.118195 9.983008 11.179468 4.347339 0.000000 6.164730 6.121930 8.961916 8.601001 8.288445 6.358939 3.931512 8.460217 5.427988 7.585153 6.284581 3.441602 3.437917 6.845103 6.312815 8.511254 9.609027 7.380919 7.373749 6.884559 2.180202 2.181952 9.647844 10.627982 1.095763 10.647816 8.131624 7.151987 6.199426 4.343324 4.354081 7.842684 9.816038 8.028378 7.220907 2.509947 2.513097 9.889555 11.529634 0.000000 7.753307 6.362519 12.653333 13.500327 12.477290 6.503163 8.083991 3.950626 6.846755 5.414332 8.781275 8.679254 8.869163 8.768156 10.050798 3.447836 3.436415 11.152841 10.037656 11.173062 9.911876 10.083939 2.182911 2.182357 10.561132 1.095688 5.881268 7.912948 10.232945 8.333582 8.650127 4.350583 4.340607 10.277355 12.161614 10.490487 10.781537 2.511696 2.517210 11.563818 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2730345 0.1121752 0.0908839</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= 273 273 273 273 273 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 17391 NPrTT= 90691 LenC2= 14269 LenP2D= 44439.</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= 290 RedAO= T EigKep= 5.31D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 275 275 275 275 275 MxSgAt= 41 MxSgA2= 41.</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">-1162.75968692864</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1162.74479285450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014894074145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.16369268969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.418899835199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.19145702666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027764336970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.24940147836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057944451693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.25466976757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005268289217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.25721383276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002544065188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.25798213722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000768304461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.25801084293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028705712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.25801621837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005375439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.25795597476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000060243610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.25795655642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000581653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.25795631967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000236742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.25795671486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000395186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.25795677954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.25795678396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.25795678438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.25795678440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.25795678444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1163.25795678</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">1.159193372021e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.895228367475e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.481507796210e+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=902825462.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274412 IEndB=      274412 NGot=   939524096 MDV=    49019575</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019575 LenY=    48935034</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=  42195 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">-2.75241719e+00 1.32392817e+00 -7.43180034e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">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 6 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">-0.006046203 0.004328570 -0.007243011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003614801 -0.038094848 0.070861098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011615307 -0.058522565 0.077012598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.069806752 0.034442755 -0.058261641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065148532 0.019222131 -0.014865441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006760083 0.008103030 -0.000763156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002705497 -0.006104740 0.002484893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008581828 0.002013533 -0.003287129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006062034 0.031403228 -0.060920933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013841703 -0.013505424 -0.006615973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007994945 0.008273260 -0.009281819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001405842 -0.003178477 -0.012728148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000645098 -0.002597551 0.011628882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009837715 -0.002043570 0.004168989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000699526 -0.000969565 0.001947833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005126259 -0.000848934 0.011617473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000587511 -0.001473812 -0.006100180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012003808 0.003290412 -0.002139280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011522413 -0.007957707 0.008263022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016808356 0.001200226 -0.004540850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000893623 0.004385382 -0.009111651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002473074 0.001566770 0.010279586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001042625 -0.002443686 0.009846095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008180793 0.000239337 -0.007234218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001979018 0.012116975 -0.001234848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010184774 -0.003268431 0.003716762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002554811 0.005757123 -0.001227821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019547 -0.000117980 -0.000592118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001652025 0.001212508 -0.001485536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000131544 -0.000095255 -0.000102638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000272647 -0.001466116 -0.000112150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000135942 -0.001042967 -0.001074036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001303079 0.001501011 -0.004670438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000383530 0.001635095 -0.002349750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001058452 -0.001417607 0.001988381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000311813 0.002188247 -0.003349661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001225479 0.001840777 0.003275993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000418430 -0.001423399 0.003657478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003471211 -0.000053572 -0.002749874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000700885 0.003541077 -0.000038421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004154753 -0.001635243 0.001331640</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077012598</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017641637</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">-1163.28783858313</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28787376388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035180753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28787337699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000386898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28787397156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000594578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28787397623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28787401702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28787402084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28787402099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28787402104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28787402099</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">-1163.28787402</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.157668475232e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.853304534012e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.461584249587e+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=902825462.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274412 IEndB=      274412 NGot=   939524096 MDV=    49019575</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019575 LenY=    48935034</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=  42195 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="290">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290</array>
                     <array dataType="xsd:string" dictRef="x:label" size="290">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="290">-18.832311 -18.793677 -18.793651 -18.773689 -14.205423 -10.012406 -10.002986 -9.990687 -9.973505 -9.945091 -9.943642 -9.942980 -9.939458 -9.938248 -9.937147 -9.936613 -9.930095 -9.929077 -9.926063 -9.925313 -9.924987 -9.924853 -9.923756 -9.921665 -9.918556 -9.913758 -1.102321 -1.012603 -0.966202 -0.946703 -0.820695 -0.797428 -0.796124 -0.758580 -0.732020 -0.715414 -0.711952 -0.695183 -0.690250 -0.686626 -0.638277 -0.623765 -0.592724 -0.579171 -0.565653 -0.560854 -0.547338 -0.545027 -0.523366 -0.499849 -0.488881 -0.480759 -0.463854 -0.462926 -0.455516 -0.439587 -0.430214 -0.428542 -0.426668 -0.420689 -0.411828 -0.406360 -0.403844 -0.400011 -0.393793 -0.392551 -0.382312 -0.380120 -0.376119 -0.364209 -0.361977 -0.346985 -0.337521 -0.332484 -0.329886 -0.325789 -0.319987 -0.316231 -0.306319 -0.282256 -0.265899 -0.257800 -0.251717 -0.248997 -0.246813 -0.241996 -0.240611 -0.232476 -0.221527 -0.218373 -0.133180 -0.127407 -0.081291 -0.067980 -0.054899 -0.051080 -0.043044 -0.030520 0.005803 0.044557 0.058567 0.074961 0.084427 0.085873 0.088388 0.094293 0.097991 0.106721 0.114417 0.120676 0.121368 0.125036 0.127852 0.135153 0.135945 0.147327 0.148694 0.150335 0.159856 0.161718 0.167673 0.180256 0.185271 0.194071 0.198258 0.201284 0.208160 0.212303 0.213416 0.216789 0.227256 0.230753 0.236253 0.241660 0.253755 0.261168 0.263568 0.268321 0.274200 0.277339 0.279401 0.286525 0.292215 0.298060 0.301923 0.308786 0.311664 0.318213 0.322461 0.325848 0.327220 0.336143 0.337300 0.343921 0.348497 0.351995 0.359235 0.361134 0.362813 0.366433 0.368411 0.372795 0.377991 0.381162 0.382598 0.385083 0.388374 0.391453 0.395635 0.400371 0.403568 0.409330 0.414595 0.423152 0.428134 0.432395 0.441160 0.445258 0.454716 0.460738 0.468402 0.470227 0.476636 0.493392 0.512280 0.518072 0.525361 0.532113 0.538452 0.541826 0.543145 0.552920 0.570104 0.572132 0.585779 0.592559 0.601791 0.604768 0.609065 0.611408 0.618956 0.631745 0.636524 0.640520 0.651884 0.658771 0.672773 0.687943 0.690836 0.691528 0.705198 0.724474 0.729693 0.737694 0.751716 0.797734 0.813317 0.822400 0.838103 0.852285 0.874138 0.884676 0.890102 0.897972 0.900472 0.902618 0.908667 0.919205 0.933682 0.942982 0.953153 0.963260 0.967926 0.992289 1.001797 1.011408 1.025388 1.036586 1.045674 1.062191 1.065839 1.091591 1.112343 1.118987 1.157017 1.165502 1.178246 1.193390 1.216353 1.253865 1.261268 1.279552 1.325291 1.348094 1.359346 1.395610 1.432125 1.466006 1.475470 1.494099 1.547353 1.746649 1.762539 1.806758 22.224506 22.275986 22.393526 22.454508 22.500099 22.533386 22.538476 22.540412 22.545301 22.557756 22.591909 22.593607 22.629774 22.656878 22.668981 22.674607 22.682297 22.741333 22.742459 22.757577 22.763485 31.351078 41.453240 41.549585 41.560257 41.563653</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.157668475232D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9518.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-27T15:11:43.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">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 C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.297578 -0.186512 -0.193063 -0.195882 0.034504 0.180745 0.324727 0.389963 0.016305 -0.364392 0.361932 -0.326356 -0.369581 -0.296033 -0.367477 -0.401334 -0.399732 0.341077 -0.365232 -0.338286 -0.244338 -0.235037 -0.248182 -0.235701 -0.227022 -0.238750 0.259662 0.292607 0.266647 0.267831 0.273410 0.284208 0.244295 0.284714 0.285320 0.237641 0.240384 0.236080 0.232968 0.239812 0.235658</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="290">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                        x3="-3.22862395"
                        y3="-1.2895692"
                        z3="1.50542743"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.51765483"
                        y3="-2.58409419"
                        z3="-2.63804788"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.29007965"
                        y3="-1.56746094"
                        z3="1.47111815"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.45342548"
                        y3="0.82173664"
                        z3="-1.95199558"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.38015614"
                        y3="4.73538527"
                        z3="-1.24296488"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.00385629"
                        y3="4.40354807"
                        z3="3.07677474"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.45562716"
                        y3="-2.32717039"
                        z3="1.97094302"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.72562615"
                        y3="-3.64555703"
                        z3="-2.16285825"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.10964515"
                        y3="5.78786569"
                        z3="0.98239249"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.71488563"
                        y3="-3.51004743"
                        z3="0.14784486"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.22899999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H15NO4/c23-21(17-9-5-2-6-10-17)20(15-16-7-3-1-4-8-16)26-19-13-11-18(12-14-19)22(24)25/h1-15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,23,24,21,22,16,17,12,13,19,20,14,15,10,8,7,18,11,6,9,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:41OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1;;;s2s6s7;s6s8;s1;s7;s7;s11;s11;s8;s8;s5;s14s18;s15s18;s12;s13;s16;s17;s21s22;s23s24;s10;s14;s15;s12;s13;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269580</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H15NO4)]</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="-0.01658"
                        y3="0.08929"
                        z3="-1.36583"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.67839"
                        y3="-0.00533"
                        z3="1.8308"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.68376"
                        y3="-1.22542"
                        z3="1.22526"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.29476"
                        y3="0.0209"
                        z3="-0.58723"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.40315"
                        y3="-0.53756"
                        z3="0.16617"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.10891"
                        y3="-0.27663"
                        z3="-0.49178"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.80439"
                        y3="1.97006"
                        z3="0.76859"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.22362"
                        y3="-1.82334"
                        z3="-0.60949"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.22213"
                        y3="0.53017"
                        z3="0.76778"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.94225"
                        y3="-1.23495"
                        z3="-1.01869"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.30135"
                        y3="-0.08511"
                        z3="-0.91073"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.73812"
                        y3="2.75835"
                        z3="-0.4133"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.54638"
                        y3="2.5791"
                        z3="2.02772"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.63734"
                        y3="-0.84316"
                        z3="0.2400"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.30409"
                        y3="0.51729"
                        z3="-1.7115"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.78844"
                        y3="-1.77304"
                        z3="0.7013"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.94326"
                        y3="-2.52423"
                        z3="-1.62844"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.98414"
                        y3="-0.38092"
                        z3="-0.20602"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.99069"
                        y3="-0.98861"
                        z3="0.59365"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.65374"
                        y3="0.37019"
                        z3="-1.35969"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.41808"
                        y3="4.12972"
                        z3="-0.33113"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.21193"
                        y3="3.94441"
                        z3="2.10451"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.03812"
                        y3="-2.37185"
                        z3="0.95905"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.19055"
                        y3="-3.12022"
                        z3="-1.36448"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.14749"
                        y3="4.72431"
                        z3="0.92385"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.74725"
                        y3="-3.04245"
                        z3="-0.06561"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.59218"
                        y3="-1.58172"
                        z3="-2.00362"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.85847"
                        y3="-1.32336"
                        z3="0.8388"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.00473"
                        y3="1.09109"
                        z3="-2.59278"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.9444"
                        y3="2.30337"
                        z3="-1.38652"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.6208"
                        y3="1.96253"
                        z3="2.92952"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.22862"
                        y3="-1.28957"
                        z3="1.50543"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.51766"
                        y3="-2.58409"
                        z3="-2.63805"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.29008"
                        y3="-1.56746"
                        z3="1.47112"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.45343"
                        y3="0.82174"
                        z3="-1.9520"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.38016"
                        y3="4.73538"
                        z3="-1.24297"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.00386"
                        y3="4.40355"
                        z3="3.07678"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.45563"
                        y3="-2.32717"
                        z3="1.97094"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.72563"
                        y3="-3.64556"
                        z3="-2.16286"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.10965"
                        y3="5.78787"
                        z3="0.98239"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.71489"
                        y3="-3.51005"
                        z3="0.14785"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
               </bondArray>
               <formula concise="C21H15NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.22899999999976</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/C21H15NO4/c23-21(17-9-5-2-6-10-17)20(15-16-7-3-1-4-8-16)26-19-13-11-18(12-14-19)22(24)25/h1-15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,23,24,21,22,16,17,12,13,19,20,14,15,10,8,7,18,11,6,9,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:41OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1;;;s2s6s7;s6s8;s1;s7;s7;s11;s11;s8;s8;s5;s14s18;s15s18;s12;s13;s16;s17;s21s22;s23s24;s10;s14;s15;s12;s13;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/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-5484.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=000269580-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">000269580</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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 12 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="41">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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 0 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="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000181 0.000049 0.078296 0.020114</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">-3.335565e-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">2070.7639734993</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">684</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="-0.016575"
                                 y3="0.089286"
                                 z3="-1.36583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.678389"
                                 y3="-0.005334"
                                 z3="1.8308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.683763"
                                 y3="-1.225419"
                                 z3="1.225258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.29476"
                                 y3="0.020904"
                                 z3="-0.587228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.403147"
                                 y3="-0.537555"
                                 z3="0.166174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.108907"
                                 y3="-0.276625"
                                 z3="-0.491779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.804389"
                                 y3="1.970063"
                                 z3="0.768593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.223622"
                                 y3="-1.823344"
                                 z3="-0.60949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.222129"
                                 y3="0.530169"
                                 z3="0.767782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.942245"
                                 y3="-1.23495"
                                 z3="-1.018695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.30135"
                                 y3="-0.085113"
                                 z3="-0.910729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.738115"
                                 y3="2.758349"
                                 z3="-0.413298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.546382"
                                 y3="2.579098"
                                 z3="2.027721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.637344"
                                 y3="-0.843155"
                                 z3="0.240003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.304092"
                                 y3="0.517288"
                                 z3="-1.711499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.78844"
                                 y3="-1.773044"
                                 z3="0.701299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.943261"
                                 y3="-2.524227"
                                 z3="-1.628444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.984142"
                                 y3="-0.380919"
                                 z3="-0.206023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.990688"
                                 y3="-0.988611"
                                 z3="0.593648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.653742"
                                 y3="0.37019"
                                 z3="-1.359685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.418077"
                                 y3="4.129722"
                                 z3="-0.331132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.211931"
                                 y3="3.944405"
                                 z3="2.104514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.038117"
                                 y3="-2.371846"
                                 z3="0.959045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.190554"
                                 y3="-3.120224"
                                 z3="-1.364482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.14749"
                                 y3="4.72431"
                                 z3="0.923846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.747249"
                                 y3="-3.04245"
                                 z3="-0.06561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.592182"
                                 y3="-1.581723"
                                 z3="-2.003617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.858471"
                                 y3="-1.323362"
                                 z3="0.838802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.00473"
                                 y3="1.091089"
                                 z3="-2.592776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.944398"
                                 y3="2.303368"
                                 z3="-1.386515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.620799"
                                 y3="1.962531"
                                 z3="2.929515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.228624"
                                 y3="-1.289569"
                                 z3="1.505427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.517655"
                                 y3="-2.584094"
                                 z3="-2.638048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.29008"
                                 y3="-1.567461"
                                 z3="1.471118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.453425"
                                 y3="0.821737"
                                 z3="-1.951996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.380156"
                                 y3="4.735385"
                                 z3="-1.242965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.003856"
                                 y3="4.403548"
                                 z3="3.076775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.455627"
                                 y3="-2.32717"
                                 z3="1.970943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.725626"
                                 y3="-3.645557"
                                 z3="-2.162858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.109645"
                                 y3="5.787866"
                                 z3="0.982392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.714886"
                                 y3="-3.510047"
                                 z3="0.147845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                        </bondArray>
                        <formula concise="C21H15NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.22899999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15NO4/c23-21(17-9-5-2-6-10-17)20(15-16-7-3-1-4-8-16)26-19-13-11-18(12-14-19)22(24)25/h1-15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,23,24,21,22,16,17,12,13,19,20,14,15,10,8,7,18,11,6,9,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:41OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1;;;s2s6s7;s6s8;s1;s7;s7;s11;s11;s8;s8;s5;s14s18;s15s18;s12;s13;s16;s17;s21s22;s23s24;s10;s14;s15;s12;s13;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.604029 0.000000 6.398128 7.487094 0.000000 6.359548 8.331786 2.282924 0.000000 5.666864 7.293997 1.293662 1.294011 0.000000 1.446045 2.406716 7.070275 7.410258 6.550407 0.000000 2.951904 2.407146 7.246776 7.485679 6.721946 2.594008 0.000000 3.809902 3.412905 9.114018 9.695429 8.756486 2.622635 4.705501 0.000000 2.489988 1.274733 7.140218 7.655000 6.737674 1.500077 1.499267 3.382584 0.000000 2.362691 3.114675 7.949303 8.343356 7.472955 1.374947 3.842034 1.468190 2.612606 0.000000 1.405154 4.049838 5.006824 5.005001 4.264875 2.453882 3.387921 4.856703 3.092558 3.443064 0.000000 2.924352 3.682124 7.732774 7.548853 6.993845 3.058548 1.422200 5.216143 2.567880 4.214602 3.534421 0.000000 4.242175 2.828340 7.343909 7.757805 6.969633 3.849606 1.422285 5.788263 2.498438 5.077012 4.375685 2.455090 0.000000 2.486683 3.771825 4.182148 4.808579 3.778904 2.897992 3.762401 5.031044 3.215767 3.814614 1.418345 4.363535 4.435810 0.000000 2.384988 5.355480 4.804555 4.175621 3.773923 3.710334 4.233682 6.103163 4.310596 4.645610 1.417608 3.995335 5.134007 2.470570 0.000000 4.687031 2.975380 9.502476 10.322280 9.289675 3.292811 4.787477 1.428187 3.448936 2.579992 5.599438 5.574974 5.586723 5.524185 6.941625 0.000000 4.724223 4.841574 10.124728 10.600891 9.722287 3.791739 5.983055 1.430868 4.740864 2.457253 5.828408 6.297234 7.137945 6.120478 6.948894 2.452743 0.000000 4.191895 6.029425 2.377069 2.376075 1.475344 5.102125 5.422824 7.361741 5.374350 6.042505 2.789531 5.674300 5.854653 2.433118 2.428127 7.948225 8.334313 0.000000 3.747672 4.929266 2.776268 3.651093 2.491213 4.300204 4.815285 6.384510 4.481612 5.195591 2.435841 5.381229 5.224555 1.406329 2.837754 6.825211 7.441469 1.412697 0.000000 3.681056 6.225097 3.653612 2.773746 2.492522 4.884102 5.192696 7.257584 5.322201 5.831622 2.437747 5.087962 5.830509 2.845535 1.402486 8.014186 8.134146 1.415721 2.470120 0.000000 4.190099 4.833324 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H15NO4</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="0.000142"
                                 y3="-0.318424"
                                 z3="-1.344835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.562791"
                                 y3="0.822741"
                                 z3="1.69556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.231166"
                                 y3="-2.323076"
                                 z3="1.746087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.100907"
                                 y3="-1.772867"
                                 z3="-0.291697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.112633"
                                 y3="-1.878845"
                                 z3="0.536884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.130579"
                                 y3="-0.163441"
                                 z3="-0.456862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.23716"
                                 y3="2.178115"
                                 z3="0.212314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.571531"
                                 y3="-1.105717"
                                 z3="-0.277746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.00782"
                                 y3="0.938248"
                                 z3="0.553803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.191517"
                                 y3="-0.9825"
                                 z3="-0.763506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.239511"
                                 y3="-0.697437"
                                 z3="-0.801908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.00265"
                                 y3="2.597672"
                                 z3="-1.125264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.194111"
                                 y3="3.001581"
                                 z3="1.288792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.395649"
                                 y3="-1.197884"
                                 z3="0.515998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.345412"
                                 y3="-0.590408"
                                 z3="-1.682328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.07698"
                                 y3="-0.583909"
                                 z3="0.95187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.467403"
                                 y3="-1.837838"
                                 z3="-1.119647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.772774"
                                 y3="-1.469943"
                                 z3="0.074047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.674482"
                                 y3="-1.584531"
                                 z3="0.955148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.620217"
                                 y3="-0.978122"
                                 z3="-1.244704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.663125"
                                 y3="3.818779"
                                 z3="-1.375283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.866861"
                                 y3="4.212032"
                                 z3="1.035744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.43221"
                                 y3="-0.763266"
                                 z3="1.295198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.819481"
                                 y3="-2.013597"
                                 z3="-0.770904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.10279"
                                 y3="4.624533"
                                 z3="-0.298633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.310332"
                                 y3="-1.471199"
                                 z3="0.440663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.962299"
                                 y3="-1.644446"
                                 z3="-1.613302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.533024"
                                 y3="-1.29839"
                                 z3="1.180513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.183471"
                                 y3="-0.202858"
                                 z3="-2.691831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.333312"
                                 y3="1.977637"
                                 z3="-1.961564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.015769"
                                 y3="2.673356"
                                 z3="2.312092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.395557"
                                 y3="-0.069144"
                                 z3="1.63337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.092592"
                                 y3="-2.257103"
                                 z3="-2.061856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.835085"
                                 y3="-1.97777"
                                 z3="1.962236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.495797"
                                 y3="-0.907974"
                                 z3="-1.894825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.834731"
                                 y3="4.143456"
                                 z3="-2.407195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.205595"
                                 y3="4.835261"
                                 z3="1.870157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.803015"
                                 y3="-0.359643"
                                 z3="2.243797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.487523"
                                 y3="-2.572223"
                                 z3="-1.435238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.623541"
                                 y3="5.56799"
                                 z3="-0.497138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.360408"
                                 y3="-1.610233"
                                 z3="0.720915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                        </bondArray>
                        <formula concise="C21H15NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.22899999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15NO4/c23-21(17-9-5-2-6-10-17)20(15-16-7-3-1-4-8-16)26-19-13-11-18(12-14-19)22(24)25/h1-15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,23,24,21,22,16,17,12,13,19,20,14,15,10,8,7,18,11,6,9,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:41OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1;;;s2s6s7;s6s8;s1;s7;s7;s11;s11;s8;s8;s5;s14s18;s15s18;s12;s13;s16;s17;s21s22;s23s24;s10;s14;s15;s12;s13;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2730345 0.1121752 0.0908839</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= 17391 NPrTT= 90691 LenC2= 14269 LenP2D= 44439.</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= 290 RedAO= T EigKep= 5.31D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 273 274 274 274 274 MxSgAt= 41 MxSgA2= 41.</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">-1162.78012272512</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1162.16336217186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.616760553259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.58700518911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.576356982757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.05200532251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.465000133401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.19856682683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146561504326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.20537934783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006812520997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.25455111438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049171766553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28059918848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026048074095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28672795197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006128763487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28763700098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000909049010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28775209605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115095074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28775529945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003203402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28783078298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075483525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28782730221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003480769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28783173959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004437382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28783171684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000022751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28783186983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28783211260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28783211845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28783211890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28783211891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.28783211893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1163.28783212</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.157668667727e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.853304823483e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.461584350138e+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=902825938.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274888 IEndB=      274888 NGot=   939524096 MDV=    49019099</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019099 LenY=    48934558</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=  42195 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523392 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=902563381.</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= 42195 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 1.33D+03 1.92D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 3.66D+02 3.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.55D+00 1.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.67D-03 4.70D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">106 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 3.95D-07 4.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 5.33D-11 8.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.17D-14 8.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 621 with 126 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 287.13 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">415.815 54.283 225.255 -5.325 -0.079 220.326</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">761.251 121.234 391.715 -25.805 -20.537 573.329</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">PT5164.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-27T15:33:32.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.83230 -18.79368 -18.79365 -18.77368 -14.20542 -10.01241 -10.00297 -9.99070 -9.97350 -9.94510 -9.94365 -9.94299 -9.93945 -9.93825 -9.93716 -9.93661 -9.93010 -9.92907 -9.92606 -9.92531 -9.92499 -9.92485 -9.92374 -9.92166 -9.91855 -9.91375 -1.10232 -1.01260 -0.96620 -0.94671 -0.82070 -0.79743 -0.79612 -0.75858 -0.73202 -0.71542 -0.71195 -0.69518 -0.69025 -0.68662 -0.63828 -0.62376 -0.59273 -0.57917 -0.56565 -0.56085 -0.54734 -0.54503 -0.52337 -0.49985 -0.48888 -0.48076 -0.46386 -0.46293 -0.45551 -0.43958 -0.43022 -0.42854 -0.42667 -0.42069 -0.41183 -0.40636 -0.40384 -0.40001 -0.39379 -0.39255 -0.38231 -0.38012 -0.37612 -0.36421 -0.36198 -0.34698 -0.33752 -0.33248 -0.32988 -0.32579 -0.31998 -0.31623 -0.30632 -0.28225 -0.26590 -0.25780 -0.25172 -0.24899 -0.24681 -0.24200 -0.24061 -0.23248 -0.22152 -0.21838</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="200">-0.13318 -0.12740 -0.08129 -0.06798 -0.05489 -0.05107 -0.04305 -0.03052 0.00581 0.04457 0.05857 0.07496 0.08444 0.08586 0.08839 0.09429 0.09801 0.10672 0.11442 0.12068 0.12137 0.12503 0.12785 0.13515 0.13594 0.14734 0.14869 0.15035 0.15986 0.16173 0.16768 0.18027 0.18529 0.19414 0.19824 0.20128 0.20816 0.21232 0.21342 0.21679 0.22724 0.23076 0.23627 0.24170 0.25375 0.26119 0.26360 0.26835 0.27422 0.27741 0.27939 0.28653 0.29224 0.29804 0.30193 0.30880 0.31170 0.31820 0.32248 0.32585 0.32723 0.33613 0.33732 0.34393 0.34850 0.35197 0.35926 0.36114 0.36284 0.36644 0.36849 0.37284 0.37798 0.38116 0.38259 0.38509 0.38844 0.39148 0.39566 0.40039 0.40356 0.40930 0.41460 0.42315 0.42814 0.43242 0.44116 0.44527 0.45472 0.46075 0.46840 0.47022 0.47667 0.49340 0.51228 0.51810 0.52537 0.53212 0.53846 0.54183 0.54316 0.55288 0.57008 0.57214 0.58579 0.59255 0.60179 0.60477 0.60906 0.61140 0.61900 0.63174 0.63651 0.64053 0.65193 0.65878 0.67280 0.68792 0.69083 0.69156 0.70521 0.72444 0.72969 0.73772 0.75169 0.79773 0.81333 0.82239 0.83813 0.85231 0.87415 0.88469 0.89010 0.89796 0.90048 0.90262 0.90866 0.91921 0.93365 0.94298 0.95316 0.96327 0.96794 0.99229 1.00180 1.01142 1.02537 1.03657 1.04570 1.06222 1.06584 1.09159 1.11237 1.11899 1.15702 1.16549 1.17823 1.19340 1.21634 1.25387 1.26127 1.27953 1.32532 1.34815 1.35934 1.39561 1.43214 1.46602 1.47549 1.49411 1.54735 1.74665 1.76255 1.80681 22.22451 22.27599 22.39353 22.45451 22.50010 22.53339 22.53848 22.54042 22.54530 22.55776 22.59191 22.59361 22.62978 22.65688 22.66899 22.67461 22.68229 22.74133 22.74245 22.75758 22.76349 31.35108 41.45324 41.54959 41.56026 41.56366</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">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 C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.307524 -0.243244 -0.215496 -0.217657 0.021140 0.200365 0.317545 0.431020 -0.006607 -0.342088 0.372441 -0.325184 -0.369297 -0.308055 -0.351222 -0.383126 -0.388622 0.382002 -0.350445 -0.337133 -0.235768 -0.231102 -0.247179 -0.249207 -0.226166 -0.230519 0.236325 0.282861 0.260889 0.261476 0.273716 0.313303 0.229066 0.288343 0.288968 0.233790 0.236150 0.233239 0.232653 0.236215 0.234135</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">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 C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.307524 -0.243244 -0.215496 -0.217657 0.021140 0.200365 0.317545 0.431020 -0.006607 -0.105763 0.372441 -0.063707 -0.095581 -0.025193 -0.090332 -0.069823 -0.159556 0.382002 -0.062103 -0.048165 -0.001978 0.005048 -0.013940 -0.016555 0.010049 0.003615</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.22818428e+00 9.84419376e-01 -1.17760730e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.15814536e+02 5.42828368e+01 2.25254848e+02 -5.32470582e+00 -7.86789643e-02 2.20325550e+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">-4.3813 -3.3693 -0.0008 -0.0003 0.0002 3.5518 14.7238 19.8379 28.7010</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">14.6999 19.8203 28.6676 39.3683 49.4472 56.7282 76.9148 93.4874 104.7039 117.6147 144.6911 171.1610 179.2826 225.8367 249.2647 259.0828 304.0685 310.3785 345.6849 367.6187 400.6743 403.1765 417.8113 423.4997 430.5207 486.2501 503.3143 507.5231 529.3622 542.8019 586.9727 599.3287 613.5742 618.6592 627.7029 658.3954 663.1290 692.3519 699.1926 701.7962 727.2132 735.4442 756.7283 773.0158 804.9799 811.7687 830.1319 854.0801 859.6526 859.8881 864.0550 922.4821 948.5775 950.5249 959.5893 981.1594 987.9109 988.5139 988.9229 991.2070 991.7338 995.9496 1007.4527 1015.4590 1026.3521 1031.0128 1070.1454 1088.7791 1094.6614 1096.1243 1108.9438 1163.5383 1175.2328 1175.8130 1190.6388 1201.9683 1206.1757 1221.3351 1225.1548 1245.2222 1288.7845 1321.5889 1330.9125 1355.8016 1366.6478 1387.3840 1394.7567 1405.5373 1431.2396 1435.0110 1441.3846 1470.9901 1478.1691 1480.0519 1514.9237 1574.6785 1584.8515 1592.1062 1601.4866 1607.1350 1609.3721 1620.3636 3088.7428 3120.3620 3131.6851 3132.7037 3142.8769 3147.2688 3154.6173 3162.6999 3163.0939 3165.0150 3168.3160 3172.6523 3173.5755 3185.8421 3190.1304</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">8.1401 5.8142 5.7451 4.7538 4.2258 5.8953 5.9102 7.4707 5.4931 6.7099 5.4045 7.9094 6.1284 6.1975 6.9815 5.9205 6.5441 4.9234 6.0835 8.9515 3.0190 3.0579 3.0558 4.7644 4.7584 3.3213 5.3516 3.9090 5.3768 5.7770 7.1327 6.8767 6.4576 6.5413 7.6322 7.6949 4.7458 2.5035 1.8342 3.6177 4.4175 2.4460 7.3234 1.7633 4.9747 3.6344 1.2586 1.6354 1.2656 1.2558 4.8717 1.3874 1.4523 2.6054 2.3694 1.3312 4.2480 1.4800 2.6526 1.5778 1.7034 2.8599 1.3397 1.3563 2.2896 2.1653 3.1241 1.6057 2.6364 2.1042 1.2449 1.4473 1.0712 1.0596 1.1775 1.1328 2.9175 3.6200 5.4757 2.4202 1.2747 1.3386 1.5518 8.0417 2.1067 8.7365 3.1178 9.0418 4.3059 2.3262 2.2446 2.4275 2.2003 2.2717 9.3501 5.6150 5.9989 7.8530 6.6509 6.1234 5.9145 7.4510 1.0862 1.0875 1.0855 1.0876 1.0886 1.0932 1.0930 1.0973 1.0902 1.0960 1.0895 1.0987 1.1002 1.0957 1.0971</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0010 0.0013 0.0028 0.0043 0.0061 0.0112 0.0206 0.0385 0.0355 0.0547 0.0667 0.1365 0.1161 0.1862 0.2556 0.2341 0.3565 0.2794 0.4283 0.7128 0.2856 0.2929 0.3143 0.5035 0.5196 0.4627 0.7988 0.5932 0.8877 1.0028 1.4479 1.4553 1.4324 1.4751 1.7718 1.9653 1.2296 0.7071 0.5283 1.0498 1.3764 0.7795 2.4708 0.6208 1.8993 1.4111 0.5110 0.7029 0.5511 0.5471 2.1430 0.6956 0.7699 1.3869 1.2854 0.7550 2.4427 0.8521 1.5284 0.9134 0.9871 1.6714 0.8011 0.8240 1.4211 1.3561 2.1080 1.1215 1.8613 1.4896 0.9020 1.1544 0.8717 0.8631 0.9835 0.9642 2.5009 3.1814 4.8425 2.2110 1.2474 1.3775 1.6195 8.7095 2.3183 9.9079 3.5736 10.5242 5.1968 2.8223 2.7476 3.0948 2.8326 2.9319 12.6430 8.2032 8.8777 11.7281 10.0503 9.3186 9.0257 11.5263 6.1055 6.2385 6.2724 6.2886 6.3356 6.3799 6.4089 6.4668 6.4267 6.4689 6.4435 6.5161 6.5287 6.5520 6.5780</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.2238 1.1853 0.1532 0.0940 0.3732 0.1425 0.1828 5.2052 0.3483 1.9799 0.4753 2.0248 1.7656 1.9572 0.7560 4.2936 8.3762 1.8442 0.3450 1.5089 0.1143 0.1449 0.2758 0.9283 10.6939 6.1837 2.2453 7.7587 3.2980 21.2061 9.1401 18.6069 0.2448 2.7490 17.3297 12.7763 22.1755 23.2759 54.0229 20.0628 18.5904 60.6222 4.0072 41.5004 27.0812 1.2836 0.6394 64.4400 6.3861 0.4713 34.7386 14.4230 6.1453 28.2569 79.0945 2.0528 7.2953 0.1422 0.6051 4.2525 2.4783 4.4470 0.1395 3.1988 20.3666 2.8057 147.2378 3.3316 9.2978 110.4017 24.7873 299.4517 5.6048 2.1608 57.2306 51.5848 118.9113 655.0559 81.5129 138.1057 0.7417 1.1735 13.4272 77.4892 77.7456 5.9331 57.3067 23.5887 17.5607 18.7465 18.6360 94.3497 2.9754 20.6048 68.9981 7.0408 6.2919 42.1446 140.5226 141.3967 2.5384 143.1781 10.7827 6.1943 0.0495 1.3469 8.3755 28.2786 12.3300 15.2166 0.5409 15.3956 1.3186 63.6358 7.6558 1.1402 4.4106</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="14391">-0.05 -0.14 0.00 0.00 -0.10 0.02 0.10 0.25 0.01 0.04 0.24 -0.02 0.06 0.20 0.00 -0.04 -0.10 0.01 0.04 -0.13 0.02 -0.08 0.01 -0.01 0.00 -0.11 0.02 -0.07 -0.05 0.00 -0.02 -0.06 0.00 0.04 -0.13 0.02 0.08 -0.16 0.02 0.02 -0.02 0.01 -0.04 -0.03 -0.02 -0.06 0.03 -0.01 -0.11 0.07 -0.03 0.03 0.10 0.00 0.04 0.06 0.01 -0.01 0.05 -0.02 0.08 -0.15 0.02 0.12 -0.18 0.02 -0.08 0.10 -0.02 -0.13 0.15 -0.04 0.12 -0.18 0.02 -0.11 0.16 -0.04 -0.10 -0.06 0.00 0.03 -0.05 0.02 -0.07 -0.07 -0.02 0.00 -0.11 0.02 0.08 -0.16 0.02 -0.04 -0.02 0.01 -0.13 0.06 -0.03 0.08 0.10 0.02 -0.02 0.08 -0.03 0.08 -0.15 0.02 0.15 -0.20 0.02 -0.06 0.11 -0.02 -0.15 0.19 -0.05 0.15 -0.19 0.03 -0.12 0.22 -0.05 -0.05 0.05 -0.01 -0.14 0.14 -0.07 -0.05 0.05 -0.01 -0.06 0.00 -0.03 -0.05 0.03 -0.02 -0.04 0.06 -0.01 0.04 0.03 0.00 -0.02 -0.03 0.01 -0.06 0.08 -0.03 -0.02 0.02 0.02 -0.05 0.04 -0.01 0.12 0.02 0.01 0.06 -0.01 0.02 -0.04 0.07 -0.01 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                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="41">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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="41">15.99491 15.99491 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">345.10011</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99982 0.01862 -0.00288 -0.0186 0.99982 0.00392 0.00296 -0.00387 0.99999</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.01310 0.00538 0.00436</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.27303 0.11218 0.09088</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">800211.1</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="117">21.15 28.52 41.25 56.64 71.14 81.62 110.66 134.51 150.65 169.22 208.18 246.26 257.95 324.93 358.64 372.76 437.49 446.56 497.36 528.92 576.48 580.08 601.14 609.32 619.42 699.60 724.16 730.21 761.63 780.97 844.52 862.30 882.80 890.11 903.12 947.28 954.09 996.14 1005.98 1009.73 1046.30 1058.14 1088.76 1112.20 1158.19 1167.95 1194.37 1228.83 1236.85 1237.19 1243.18 1327.24 1364.79 1367.59 1380.63 1411.67 1421.38 1422.25 1422.84 1426.12 1426.88 1432.95 1449.50 1461.02 1476.69 1483.40 1539.70 1566.51 1574.97 1577.08 1595.52 1674.07 1690.90 1691.73 1713.06 1729.36 1735.42 1757.23 1762.72 1791.59 1854.27 1901.47 1914.88 1950.69 1966.30 1996.13 2006.74 2022.25 2059.23 2064.66 2073.83 2116.42 2126.75 2129.46 2179.63 2265.61 2280.24 2290.68 2304.18 2312.31 2315.52 2331.34 4444.01 4489.50 4505.79 4507.26 4521.89 4528.21 4538.78 4550.41 4550.98 4553.74 4558.49 4564.73 4566.06 4583.71 4589.88</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.304784</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.326423</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.327367</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.250350</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1162.983048</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1162.961410</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1162.960465</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1163.037483</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">204.833</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">83.939</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">162.096</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.410</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">36.000</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">203.056</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">77.977</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">82.686</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.246</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.652</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.920</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.291</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.839</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.568</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.965</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.968</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.954</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.586</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.945</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.365</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.935</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.139</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.908</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.741</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.878</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.423</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.868</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.336</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.802</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.912</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.764</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.736</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.747</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.668</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.695</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.666</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.394</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.360</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.724</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.584</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.186</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.740</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.539</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.090</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.469</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.960</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.769</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.463</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.951</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.781</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.432</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.899</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.786</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.419</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.880</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.792</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.404</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.857</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.842</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.281</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.693</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.859</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.243</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.650</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.863</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.233</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.640</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.884</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.185</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.589</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.898</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.155</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.559</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.060</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.473</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.033</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.451</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.003</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.427</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.992</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.419</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.109190e+26</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">25.038182</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">57.652544</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.263415e+10</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">9.420641</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">21.691827</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.251984e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.401373</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.344876</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.164501e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.216168</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.615841</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.6635 2.5021 -2.9932</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8771</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-173.1749 -141.3438 -142.0461</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">25.9919 -6.3208 4.2413</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.9866 10.8445 10.1421 25.9919 -6.3208 4.2413</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-373.5154 68.5802 -12.4959 9.3714 46.7297 -36.8162 2.4086 11.5719 -13.8601 1.2489</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11290.2165 -3677.6843 -1114.7643 879.5414 -315.9579 164.9081 35.3295 -42.1922 8.9095 -2571.7936 -1911.8603 -790.6465 178.8964 23.4954 57.9805</array>
                  </list>
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                        inline="InChI=1S/C21H15NO4/c23-21(17-9-5-2-6-10-17)20(15-16-7-3-1-4-8-16)26-19-13-11-18(12-14-19)22(24)25/h1-15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,23,24,21,22,16,17,12,13,19,20,14,15,10,8,7,18,11,6,9,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:41OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1;;;s2s6s7;s6s8;s1;s7;s7;s11;s11;s8;s8;s5;s14s18;s15s18;s12;s13;s16;s17;s21s22;s23s24;s10;s14;s15;s12;s13;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
