<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000176598</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.2115"
                        y3="2.9764"
                        z3="-0.7479"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.8954"
                        y3="-3.0302"
                        z3="0.2089"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.2853"
                        y3="-3.0266"
                        z3="0.0665"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.0500"
                        y3="-0.1980"
                        z3="-0.0976"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.4918"
                        y3="3.0539"
                        z3="-0.1390"/>
                  <atom elementType="C" id="a6" x3="0.6982" y3="2.0462" z3="0.2157"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3901"
                        y3="0.6238"
                        z3="-0.0591"/>
                  <atom elementType="C" id="a8" x3="1.4965" y3="0.7556" z3="0.0819"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.6308"
                        y3="-0.5786"
                        z3="0.0131"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.7911"
                        y3="1.8911"
                        z3="-0.0311"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8560"
                        y3="-0.5038"
                        z3="-0.0040"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.8144"
                        y3="0.5951"
                        z3="-0.1544"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.3766"
                        y3="-1.7595"
                        z3="0.0691"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.9090"
                        y3="2.6500"
                        z3="1.6161"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.7555"
                        y3="-1.7734"
                        z3="-0.0015"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9075"
                        y3="0.8376"
                        z3="0.0537"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.4966"
                        y3="-0.6226"
                        z3="-0.1297"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.6878"
                        y3="-1.6339"
                        z3="-0.1500"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.5314"
                        y3="1.7872"
                        z3="-0.2638"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.6947"
                        y3="-0.2997"
                        z3="-0.0713"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.0828"
                        y3="-1.5366"
                        z3="-0.1775"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.8300"
                        y3="2.9747"
                        z3="-0.2602"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.0963"
                        y3="-3.8187"
                        z3="0.2000"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.7912"
                        y3="-1.4099"
                        z3="-0.2380"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.3923"
                        y3="3.6121"
                        z3="1.7180"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.5427"
                        y3="1.9825"
                        z3="2.4049"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.9670"
                        y3="2.8591"
                        z3="1.8124"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.3985"
                        y3="1.8061"
                        z3="0.1291"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.5796"
                        y3="-0.6718"
                        z3="-0.1920"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.2835"
                        y3="-2.6332"
                        z3="-0.2663"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.6140"
                        y3="1.7986"
                        z3="-0.3475"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.5395"
                        y3="2.4904"
                        z3="-1.5235"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.6240"
                        y3="-2.4700"
                        z3="-0.2909"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.3445"
                        y3="3.9258"
                        z3="-0.3459"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.1524"
                        y3="-4.3855"
                        z3="1.1363"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.0470"
                        y3="-4.5263"
                        z3="-0.6356"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.8528"
                        y3="-1.1417"
                        z3="-0.2385"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.5835"
                        y3="-1.8991"
                        z3="-1.1957"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.6301"
                        y3="-2.0803"
                        z3="0.6131"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
               </bondArray>
               <formula concise="C 19 H 15 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</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/C19H15NO4/c1-19(21)13-8-11(22-2)3-4-12(13)16-15-10(5-6-20-18(15)19)7-14-17(16)24-9-23-14/h3-8,21H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,24,21,18,19,22,17,16,23,12,20,11,8,15,7,9,13,10,6,5,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39OOOON2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1;;s6;s7;s5s6s7;s8s9;s7;s2s9;s6;s3s13;s8;s12s15;s11;s12;s4s16;s18s20;s5s19;s2s3;s4;s14;s14;s14;s16;s17;s18;s19;s1;s21;s22;s23;s23;s24;s24;s24;/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-7410.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=000176598.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3800MB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000176598</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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="39">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 13 14 14 14 15 16 16 17 18 18 19 19 20 21 22 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">6 32 13 23 15 23 20 24 10 22 8 10 14 9 10 12 11 16 11 13 18 17 19 15 25 26 27 17 20 28 29 21 30 22 31 21 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4343 0.9723 1.3659 1.4367 1.3623 1.4349 1.3594 1.4275 1.3619 1.346 1.5234 1.5176 1.5395 1.4239 1.402 1.4278 1.4155 1.4137 1.4888 1.3978 1.4108 1.396 1.3954 1.3808 1.0968 1.0963 1.0962 1.3748 1.3888 1.0885 1.0859 1.3987 1.0842 1.3792 1.0859 1.3841 1.0849 1.0847 1.0959 1.0961 1.095 1.0953 1.0953</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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">6 13 15 20 10 1 1 1 8 8 10 9 9 10 6 6 11 7 7 11 5 5 6 8 8 9 7 7 17 2 2 9 6 6 6 25 25 26 3 3 13 8 8 20 12 12 15 11 11 21 12 12 22 4 4 16 18 18 20 5 5 19 2 2 2 3 3 35 4 4 4 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 4 5 6 6 6 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 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 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">32 23 23 24 22 8 10 14 10 14 14 10 12 12 11 16 16 11 13 13 6 7 7 9 18 18 17 19 19 9 15 15 25 26 27 26 27 27 13 17 17 20 28 28 15 29 29 21 30 30 22 31 31 16 21 21 20 33 33 19 34 34 3 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">109.4189 102.443 100.9648 117.1332 117.9316 107.6307 107.9527 107.9238 114.418 109.9012 108.8077 122.3072 121.2226 116.4686 121.4633 118.4011 120.1343 119.3099 115.5255 125.1518 115.5024 123.3929 120.9921 119.7282 116.8841 123.3503 120.2549 120.0423 119.7014 127.0174 110.3452 122.6346 111.3481 111.7115 111.7071 108.0487 105.7072 108.0455 113.2713 124.4065 122.3221 121.3355 120.0314 118.6331 117.9296 121.7277 120.3348 122.3008 121.9737 115.7165 118.2977 121.8221 119.88 120.3713 120.4083 119.2191 120.1066 116.0878 123.8044 123.8149 115.2824 120.8989 112.97 108.7447 108.7506 108.8182 108.8274 108.647 107.188 111.5134 111.5194 107.0291 107.0298 112.2197</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">32 32 32 23 23 13 13 13 23 23 15 15 15 24 24 20 20 20 22 22 10 10 1 1 10 10 14 14 1 1 8 8 14 14 1 1 1 8 8 8 10 10 10 10 10 12 12 9 9 12 12 9 9 10 10 6 6 16 16 6 6 11 11 7 7 13 13 7 7 11 11 8 8 9 9 7 7 19 19 7 7 17 17 2 2 9 9 3 3 13 13 8 8 28 28 11 11 30 30 12 12 31 31 4 4 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">6 6 6 13 13 23 23 23 15 15 23 23 23 20 20 24 24 24 10 10 22 22 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 18 18 18 18 17 17 17 17 19 19 19 19 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">8 10 14 9 15 3 35 36 13 17 2 35 36 16 21 37 38 39 6 7 19 34 11 16 11 16 11 16 5 7 5 7 5 7 25 26 27 25 26 27 25 26 27 11 13 11 13 5 6 5 6 17 19 17 19 9 18 9 18 20 28 20 28 8 18 8 18 2 15 2 15 21 30 21 30 15 29 15 29 22 31 22 31 3 17 3 17 12 29 12 29 4 21 4 21 20 33 20 33 5 34 5 34 18 33 18 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">30.9301 -93.0522 149.4974 -179.8888 0.7113 -0.4465 -121.3641 120.4868 0.4587 -179.6398 0.0065 120.8823 -120.8833 -179.5615 0.0159 -179.9261 63.2383 -63.0864 -175.2333 0.9354 0.8776 -179.8325 -131.6341 48.7923 -11.6686 168.7578 111.0768 -68.4968 -49.6836 134.0478 -169.4693 14.2621 67.1948 -109.0738 59.4901 -179.6005 -58.4433 176.5964 -62.4942 58.663 -57.4068 63.5026 -175.3402 -5.5862 175.6453 174.895 -3.8735 177.9607 -6.0735 -2.4989 173.4668 2.3324 -178.0962 -177.2133 2.3581 1.0322 178.8815 -179.4015 -1.5522 -179.7599 0.143 0.6607 -179.4364 8.0883 -169.6152 -173.2709 9.0256 -176.4985 2.8333 4.8149 -175.8533 1.5325 -177.3321 179.2966 0.4321 0.4933 179.4709 -179.0795 -0.102 -0.7713 179.4077 178.8025 -1.0185 -0.7986 179.2976 179.7704 -0.1334 178.501 -0.4914 -1.6061 179.4015 179.9352 0.3528 0.0309 -179.5515 -0.5709 179.8128 178.36 -1.2563 -0.9317 179.8165 178.8929 -0.3589 -179.9858 -0.4005 -0.4035 179.1817</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">234</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 15225 NPrTT= 79155 LenC2= 13275 LenP2D= 42741.</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= 270 RedAO= T EigKep= 1.45D-04 NBF= 270</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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 20 out of a maximum of 234</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="111">0.00159 0.00255 0.00273 0.00988 0.01321 0.01333 0.01569 0.01598 0.01708 0.01818 0.01938 0.01980 0.02027 0.02046 0.02068 0.02096 0.02128 0.02140 0.02204 0.02208 0.02226 0.02257 0.02261 0.02272 0.02310 0.02318 0.02368 0.02483 0.05481 0.05785 0.06114 0.07133 0.07697 0.07946 0.09751 0.10079 0.10704 0.11602 0.11821 0.14660 0.15264 0.15916 0.15990 0.15998 0.16000 0.16001 0.16010 0.16030 0.16036 0.16126 0.16218 0.16297 0.18398 0.19502 0.22274 0.22505 0.23203 0.23559 0.23720 0.24208 0.24670 0.24734 0.24824 0.24894 0.25164 0.26087 0.27332 0.28249 0.29741 0.30857 0.31432 0.33663 0.34033 0.34055 0.34094 0.34131 0.34195 0.34207 0.34277 0.34376 0.34990 0.35169 0.35288 0.35363 0.35415 0.35540 0.35899 0.36695 0.39080 0.39155 0.39789 0.40644 0.40958 0.41707 0.42445 0.43494 0.44793 0.45159 0.45641 0.46037 0.46882 0.47139 0.48163 0.48473 0.49125 0.49442 0.51018 0.53539 0.53955 0.55388 0.60032</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.62530937D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00108836 0.00000113 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000690 0.00000684 0.00000684</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="224">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 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="224">2.77172 1.89489 2.68879 2.80216 2.67041 2.79947 2.64647 2.76863 2.55516 2.60281 2.88091 2.88556 2.95534 2.75328 2.69595 2.73876 2.70795 2.64984 2.78850 2.63894 2.68795 2.71410 2.70636 2.69980 2.08681 2.08859 2.08472 2.61284 2.67451 2.06549 2.06432 2.66066 2.06411 2.64103 2.06868 2.67993 2.06714 2.06829 2.09043 2.07888 2.07821 2.09254 2.09278 1.82041 1.84423 1.84240 2.05404 2.06063 1.92122 1.90896 1.89286 1.95827 1.90003 1.88100 2.09297 2.14050 2.04957 2.10282 2.07230 2.10561 2.08848 1.99146 2.19964 2.00612 2.16520 2.10901 2.08962 2.05890 2.13225 2.09569 2.05170 2.13576 2.22869 1.90415 2.14897 1.90810 1.95148 1.89498 1.90514 1.90457 1.89906 1.92379 2.20139 2.15644 2.10143 2.09123 2.09041 2.03033 2.12345 2.12939 2.12295 2.08495 2.07517 2.09244 2.09288 2.09776 2.01386 2.17516 2.09415 2.08280 2.08282 2.11750 2.14265 2.02256 2.11787 1.86763 1.90429 1.90288 1.90500 1.90477 1.97618 1.83403 1.94260 1.94342 1.91484 1.91431 1.91317 2.64359 0.48446 -1.56260 3.01881 -0.17835 0.26946 -1.78948 2.32737 0.15317 -3.04706 -0.25940 1.79906 -2.31608 -3.13147 0.01526 3.13464 1.06315 -1.07728 -3.00930 0.05161 0.02895 -3.12815 -2.61862 0.59780 -0.48844 2.72797 1.59196 -1.47481 -0.58224 2.63720 -2.71938 0.50005 1.47227 -1.59148 1.07600 -3.09548 -1.00013 -3.11689 -1.00518 1.09017 -0.98888 1.12283 -3.06501 -0.14905 3.07829 2.97382 -0.08204 3.02696 -0.19984 -0.09686 2.95952 0.07095 -3.06146 -3.08893 0.06185 0.18189 -3.03266 -3.03597 0.03267 3.04724 -0.11052 -0.01940 3.10602 0.15798 -2.90748 -3.08042 0.13730 3.11658 0.03769 0.06713 -3.01176 -0.01853 3.13977 3.04821 -0.07667 -0.00956 3.13694 3.12239 -0.01429 0.01017 3.13621 -3.12201 0.00403 0.01627 -3.06849 3.10537 0.02061 -3.11062 0.02605 -0.03507 3.10160 3.13760 -0.00887 0.01218 -3.13430 -0.00889 -3.13804 3.11608 -0.01307 -0.05891 3.09902 3.09828 -0.02697 -3.12407 0.00482 0.02288 -3.13141</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="224">-0.00101 -0.00036 0.00007 0.00019 0.00013 0.00016 0.00008 0.00019 -0.00010 0.00023 -0.00012 0.00013 0.00062 0.00010 0.00010 -0.00008 0.00009 -0.00004 0.00001 0.00006 0.00000 0.00006 0.00010 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00009 -0.00001 -0.00001 -0.00001 -0.00001 -0.00011 0.00001 0.00000 0.00000 0.00001 -0.00012 0.00006 -0.00004 0.00000 0.00000 0.00075 0.00033 0.00026 -0.00004 -0.00013 0.00028 0.00052 0.00020 0.00013 -0.00029 -0.00086 0.00006 0.00003 -0.00008 -0.00005 0.00002 0.00002 0.00008 -0.00011 0.00003 0.00014 0.00016 -0.00032 -0.00013 -0.00004 0.00017 0.00007 0.00000 -0.00007 -0.00011 0.00008 0.00005 -0.00030 -0.00023 0.00008 0.00015 0.00028 0.00003 0.00014 -0.00016 0.00004 -0.00003 0.00014 -0.00011 -0.00009 -0.00003 0.00012 0.00003 -0.00009 0.00006 0.00005 -0.00010 0.00005 -0.00012 0.00011 0.00001 -0.00001 0.00008 -0.00007 -0.00001 -0.00004 0.00004 0.00020 -0.00007 -0.00009 -0.00014 -0.00005 0.00016 -0.00006 -0.00006 -0.00005 0.00010 0.00012 -0.00005 -0.00087 -0.00157 -0.00094 0.00143 0.00193 -0.00314 -0.00305 -0.00314 -0.00202 -0.00165 0.00318 0.00313 0.00320 -0.00030 -0.00026 0.00004 -0.00001 0.00013 0.00019 -0.00008 0.00026 -0.00019 -0.00144 -0.00146 -0.00049 -0.00051 -0.00168 -0.00170 0.00114 0.00137 0.00032 0.00056 0.00118 0.00141 -0.00073 -0.00089 -0.00094 -0.00045 -0.00061 -0.00065 -0.00098 -0.00114 -0.00119 0.00019 0.00007 0.00014 0.00003 -0.00016 -0.00042 -0.00012 -0.00038 0.00014 0.00018 0.00010 0.00014 0.00019 0.00033 0.00021 0.00035 -0.00016 0.00001 -0.00018 -0.00001 -0.00005 -0.00018 0.00007 -0.00006 0.00039 -0.00017 0.00026 -0.00030 -0.00025 -0.00016 -0.00013 -0.00003 -0.00015 -0.00025 -0.00019 -0.00029 0.00001 0.00007 0.00006 0.00011 0.00006 -0.00029 0.00052 0.00017 -0.00042 -0.00031 0.00000 0.00010 -0.00007 -0.00010 -0.00024 -0.00027 -0.00001 0.00009 -0.00011 -0.00001 -0.00022 0.00025 -0.00028 0.00020 0.00016 0.00005 0.00019 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="224">2.77071 1.89453 2.68887 2.80235 2.67054 2.79963 2.64656 2.76882 2.55506 2.60305 2.88078 2.88569 2.95596 2.75339 2.69605 2.73868 2.70803 2.64980 2.78851 2.63900 2.68795 2.71417 2.70646 2.69980 2.08681 2.08857 2.08469 2.61281 2.67460 2.06548 2.06430 2.66065 2.06410 2.64092 2.06869 2.67993 2.06714 2.06830 2.09031 2.07894 2.07817 2.09255 2.09278 1.82115 1.84456 1.84266 2.05400 2.06049 1.92150 1.90948 1.89306 1.95839 1.89973 1.88013 2.09303 2.14053 2.04948 2.10278 2.07232 2.10563 2.08857 1.99135 2.19967 2.00627 2.16537 2.10869 2.08950 2.05886 2.13242 2.09575 2.05170 2.13569 2.22858 1.90423 2.14902 1.90780 1.95125 1.89506 1.90530 1.90485 1.89909 1.92393 2.20123 2.15648 2.10140 2.09137 2.09030 2.03025 2.12342 2.12951 2.12299 2.08486 2.07522 2.09249 2.09278 2.09781 2.01374 2.17527 2.09416 2.08279 2.08290 2.11743 2.14264 2.02252 2.11791 1.86783 1.90421 1.90279 1.90486 1.90472 1.97634 1.83397 1.94254 1.94337 1.91493 1.91443 1.91313 2.64272 0.48288 -1.56354 3.02024 -0.17642 0.26632 -1.79252 2.32424 0.15116 -3.04871 -0.25622 1.80219 -2.31288 -3.13177 0.01500 3.13468 1.06315 -1.07715 -3.00911 0.05153 0.02921 -3.12834 -2.62006 0.59633 -0.48893 2.72747 1.59028 -1.47650 -0.58110 2.63857 -2.71906 0.50061 1.47344 -1.59007 1.07527 -3.09637 -1.00107 -3.11733 -1.00579 1.08951 -0.98986 1.12169 -3.06620 -0.14886 3.07836 2.97396 -0.08201 3.02680 -0.20026 -0.09698 2.95914 0.07109 -3.06127 -3.08883 0.06199 0.18208 -3.03233 -3.03576 0.03302 3.04708 -0.11052 -0.01958 3.10601 0.15793 -2.90767 -3.08035 0.13724 3.11697 0.03751 0.06739 -3.01206 -0.01879 3.13961 3.04808 -0.07670 -0.00971 3.13669 3.12220 -0.01459 0.01019 3.13627 -3.12195 0.00413 0.01633 -3.06878 3.10589 0.02078 -3.11104 0.02573 -0.03507 3.10170 3.13753 -0.00897 0.01194 -3.13457 -0.00891 -3.13795 3.11597 -0.01307 -0.05913 3.09927 3.09801 -0.02677 -3.12391 0.00487 0.02308 -3.13132</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">0.000240 0.000027 0.005241 0.001088</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">-1.835103e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 13 14 14 14 15 16 16 17 18 18 19 19 20 21 22 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">6 32 13 23 15 23 20 24 10 22 8 10 14 9 10 12 11 16 11 13 18 17 19 15 25 26 27 17 20 28 29 21 30 22 31 21 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4667 1.0027 1.4228 1.4828 1.4131 1.4814 1.4005 1.4651 1.3521 1.3774 1.5245 1.527 1.5639 1.457 1.4266 1.4493 1.433 1.4022 1.4756 1.3965 1.4224 1.4362 1.4321 1.4287 1.1043 1.1052 1.1032 1.3827 1.4153 1.093 1.0924 1.408 1.0923 1.3976 1.0947 1.4182 1.0939 1.0945 1.1062 1.1001 1.0997 1.1073 1.1075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">6 13 15 20 10 1 1 1 8 8 10 9 9 10 6 6 11 7 7 11 5 5 6 8 8 9 7 7 17 2 2 9 6 6 6 25 25 26 3 3 13 8 8 20 12 12 15 11 11 21 12 12 22 4 4 16 18 18 20 5 5 19 2 2 2 3 3 35 4 4 4 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 4 5 6 6 6 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 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 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">32 23 23 24 22 8 10 14 10 14 14 10 12 12 11 16 16 11 13 13 6 7 7 9 18 18 17 19 19 9 15 15 25 26 27 26 27 27 13 17 17 20 28 28 15 29 29 21 30 30 22 31 31 16 21 21 20 33 33 19 34 34 3 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">104.3016 105.6666 105.5618 117.6878 118.0652 110.0777 109.3751 108.4528 112.2004 108.8634 107.7732 119.9183 122.6417 117.4317 120.4828 118.734 120.6423 119.6613 114.1022 126.0299 114.9424 124.0571 120.8373 119.7267 117.9663 122.1688 120.074 117.5539 122.3699 127.6945 109.0997 123.1268 109.3259 111.8117 108.5743 109.1568 109.1238 108.8079 110.2251 126.1303 123.5551 120.4031 119.8187 119.7718 116.3295 121.6648 122.0051 121.6362 119.4588 118.8982 119.8882 119.9132 120.1926 115.3859 124.6275 119.986 119.3357 119.3367 121.3237 122.7649 115.8841 121.3449 107.0071 109.1075 109.0269 109.1487 109.1354 113.2269 105.082 111.3031 111.3496 109.712 109.6816 109.6168</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">32 32 32 23 23 13 13 13 23 23 15 15 15 24 24 20 20 20 22 22 10 10 1 1 10 10 14 14 1 1 8 8 14 14 1 1 1 8 8 8 10 10 10 10 10 12 12 9 9 12 12 9 9 10 10 6 6 16 16 6 6 11 11 7 7 13 13 7 7 11 11 8 8 9 9 7 7 19 19 7 7 17 17 2 2 9 9 3 3 13 13 8 8 28 28 11 11 30 30 12 12 31 31 4 4 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">6 6 6 13 13 23 23 23 15 15 23 23 23 20 20 24 24 24 10 10 22 22 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 18 18 18 18 17 17 17 17 19 19 19 19 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">8 10 14 9 15 3 35 36 13 17 2 35 36 16 21 37 38 39 6 7 19 34 11 16 11 16 11 16 5 7 5 7 5 7 25 26 27 25 26 27 25 26 27 11 13 11 13 5 6 5 6 17 19 17 19 9 18 9 18 20 28 20 28 8 18 8 18 2 15 2 15 21 30 21 30 15 29 15 29 22 31 22 31 3 17 3 17 12 29 12 29 4 21 4 21 20 33 20 33 5 34 5 34 18 33 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">151.4668 27.7572 -89.5303 172.965 -10.2185 15.4389 -102.5294 133.3488 8.7761 -174.5839 -14.8628 103.0786 -132.7016 -179.4202 0.8743 179.6014 60.9141 -61.7234 -172.4203 2.9569 1.6589 -179.2299 -150.0359 34.2512 -27.9858 156.3014 91.2126 -84.5003 -33.3598 151.1003 -155.8093 28.6508 84.3548 -91.1851 61.6502 -177.3579 -57.3034 -178.5845 -57.5925 62.462 -56.6585 64.3335 -175.612 -8.5398 176.3728 170.3871 -4.7004 173.4323 -11.45 -5.5496 169.5681 4.0653 -175.4085 -176.9826 3.5436 10.4214 -173.7586 -173.9481 1.8719 174.5942 -6.3326 -1.1116 177.9616 9.0516 -166.5866 -176.4952 7.8666 178.5668 2.1594 3.8463 -172.5611 -1.0618 179.8955 174.6498 -4.3929 -0.548 179.7335 178.8997 -0.8189 0.5829 179.6915 -178.878 0.2306 0.9323 -175.8114 177.9245 1.1809 -178.2253 1.4923 -2.0092 177.7084 179.7713 -0.5085 0.6976 -179.5822 -0.5096 -179.7965 178.5383 -0.7486 -3.3752 177.561 177.5186 -1.5451 -178.996 0.2763 1.3112</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.2115"
                                 y3="2.9764"
                                 z3="-0.7479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.8954"
                                 y3="-3.0302"
                                 z3="0.2089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.2853"
                                 y3="-3.0266"
                                 z3="0.0665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.0500"
                                 y3="-0.1980"
                                 z3="-0.0976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.4918"
                                 y3="3.0539"
                                 z3="-0.1390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.6982" y3="2.0462" z3="0.2157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3901"
                                 y3="0.6238"
                                 z3="-0.0591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.4965" y3="0.7556" z3="0.0819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.6308"
                                 y3="-0.5786"
                                 z3="0.0131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.7911"
                                 y3="1.8911"
                                 z3="-0.0311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.8560"
                                 y3="-0.5038"
                                 z3="-0.0040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.8144"
                                 y3="0.5951"
                                 z3="-0.1544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.3766"
                                 y3="-1.7595"
                                 z3="0.0691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.9090"
                                 y3="2.6500"
                                 z3="1.6161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.7555"
                                 y3="-1.7734"
                                 z3="-0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.9075"
                                 y3="0.8376"
                                 z3="0.0537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.4966"
                                 y3="-0.6226"
                                 z3="-0.1297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.6878"
                                 y3="-1.6339"
                                 z3="-0.1500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.5314"
                                 y3="1.7872"
                                 z3="-0.2638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.6947"
                                 y3="-0.2997"
                                 z3="-0.0713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.0828"
                                 y3="-1.5366"
                                 z3="-0.1775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.8300"
                                 y3="2.9747"
                                 z3="-0.2602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.0963"
                                 y3="-3.8187"
                                 z3="0.2000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.7912"
                                 y3="-1.4099"
                                 z3="-0.2380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.3923"
                                 y3="3.6121"
                                 z3="1.7180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.5427"
                                 y3="1.9825"
                                 z3="2.4049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.9670"
                                 y3="2.8591"
                                 z3="1.8124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.3985"
                                 y3="1.8061"
                                 z3="0.1291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.5796"
                                 y3="-0.6718"
                                 z3="-0.1920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.2835"
                                 y3="-2.6332"
                                 z3="-0.2663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.6140"
                                 y3="1.7986"
                                 z3="-0.3475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.5395"
                                 y3="2.4904"
                                 z3="-1.5235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.6240"
                                 y3="-2.4700"
                                 z3="-0.2909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.3445"
                                 y3="3.9258"
                                 z3="-0.3459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.1524"
                                 y3="-4.3855"
                                 z3="1.1363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.0470"
                                 y3="-4.5263"
                                 z3="-0.6356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.8528"
                                 y3="-1.1417"
                                 z3="-0.2385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.5835"
                                 y3="-1.8991"
                                 z3="-1.1957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.6301"
                                 y3="-2.0803"
                                 z3="0.6131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 15 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H15NO4/c1-19(21)13-8-11(22-2)3-4-12(13)16-15-10(5-6-20-18(15)19)7-14-17(16)24-9-23-14/h3-8,21H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,24,21,18,19,22,17,16,23,12,20,11,8,15,7,9,13,10,6,5,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39OOOON2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1;;s6;s7;s5s6s7;s8s9;s7;s2s9;s6;s3s13;s8;s12s15;s11;s12;s4s16;s18s20;s5s19;s2s3;s4;s14;s14;s14;s16;s17;s18;s19;s1;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.436904 0.000000 7.544565 2.394141 0.000000 5.023324 6.592654 8.803700 0.000000 2.772110 6.123153 6.342819 7.305595 0.000000 1.434320 5.320662 6.451653 4.906399 2.436672 0.000000 3.574562 3.697062 4.114970 6.492436 2.433539 2.541601 0.000000 2.387833 4.479910 6.096793 3.683604 3.776363 1.523428 2.893045 0.000000 4.075686 2.473599 3.611361 5.694611 3.736243 2.949044 1.423908 2.512017 0.000000 2.387904 4.928252 5.514919 6.203806 1.361884 1.517557 1.402011 2.556412 2.475291 0.000000 3.576529 3.081465 4.849727 4.206175 4.264694 2.564307 2.513858 1.415524 1.488779 2.906754 0.000000 4.714945 4.117930 3.658860 7.904494 2.791989 3.818511 1.427773 4.320354 2.484701 2.405943 3.834324 0.000000 5.458434 1.365934 2.291001 6.615683 4.819273 4.337008 2.386784 3.818455 1.397812 3.698612 2.562543 2.767917 0.000000 2.405523 6.123785 7.226147 5.309967 3.001225 1.539523 3.492512 2.507524 3.919751 2.485867 3.545982 4.606625 5.202006 0.000000 6.233362 2.254725 1.362286 7.963476 4.991860 5.154082 2.759384 4.947959 2.437644 4.157921 3.828162 2.374161 1.380776 5.967550 0.000000 2.844898 5.426418 7.299519 2.384463 4.929803 2.523483 4.304393 1.413662 3.811409 3.846647 2.451803 5.730816 5.009858 3.117674 6.236180 0.000000 5.958286 3.560538 2.421231 8.557201 4.187596 4.983788 2.448640 5.184135 2.869693 3.694339 4.356035 1.395994 2.413807 5.759083 1.374775 6.571021 0.000000 4.673244 2.958274 5.168966 3.656357 5.664402 3.828339 3.818238 2.408336 2.552678 4.310998 1.410792 5.023770 3.074789 4.698663 4.447969 2.763598 5.282153 0.000000 4.913619 5.511741 4.831390 8.809601 2.404178 4.264565 2.445520 5.144267 3.753287 2.752124 4.956355 1.395407 4.163300 4.898530 3.653587 6.516286 2.413779 6.241548 0.000000 4.166161 5.348192 7.495023 1.359365 6.176649 3.816363 5.167997 2.443197 4.335304 4.992356 2.846823 6.570841 5.279092 4.394107 6.616777 1.388798 7.198783 2.411209 7.523877 0.000000 4.918769 4.266875 6.544642 2.380779 6.480828 4.321733 4.968720 2.799610 3.839911 5.174714 2.460776 6.270697 4.471772 5.046784 5.845750 2.391863 6.642754 1.398660 7.402887 1.384060 0.000000 4.070820 6.326259 6.027407 8.496285 1.346009 3.679237 2.764143 4.874427 4.187734 2.320299 5.074662 2.382002 4.963211 4.195957 4.755726 6.130631 3.660868 6.454600 1.379178 7.302677 7.437733 0.000000 7.616655 1.436653 1.434910 8.016710 6.907458 6.496655 4.505736 5.817764 3.561021 5.861635 4.443676 4.485855 2.185271 7.271949 2.158332 6.836706 3.504939 4.383522 5.805234 6.781788 5.672174 6.848385 0.000000 6.361861 6.894615 9.224386 1.427512 8.542681 6.171638 7.465856 4.820392 6.480447 7.366552 5.023144 8.836479 7.182889 6.614858 8.557695 3.667706 9.321738 4.110452 9.855607 2.378160 2.712037 9.672140 8.258742 0.000000 2.675045 6.932222 7.766887 6.285494 2.703677 2.191466 3.907041 3.472128 4.638468 2.724266 4.485636 4.784464 5.890837 1.096813 6.470621 4.098045 6.039058 5.717365 4.759539 5.423064 6.110714 3.834419 7.982120 7.628535 0.000000 3.372726 5.658419 6.724045 5.597574 3.429069 2.195640 3.413660 2.794879 3.695544 2.778754 3.476010 4.443536 4.810638 1.096329 5.547582 3.525793 5.433846 4.573523 4.874258 4.612495 5.050244 4.411612 6.743873 6.785282 1.774837 0.000000 2.672017 6.741543 8.079374 4.743295 3.976079 2.195475 4.446257 2.764184 4.669457 3.455811 3.980292 5.644093 5.962401 1.096185 6.859468 2.839723 6.763499 4.910806 5.974276 4.063409 4.952463 5.226877 7.981432 6.087118 1.748028 1.774293 0.000000 2.630912 6.467901 8.248157 2.606772 5.054099 2.712336 4.935984 2.173334 4.683536 4.193523 3.437682 6.336168 5.959755 3.020090 7.120505 1.088466 7.314914 3.852011 6.941055 2.135951 3.371545 6.349125 7.863602 4.025224 3.850127 3.655951 2.447754 0.000000 6.866966 4.392733 2.699466 9.641711 4.839231 5.950539 3.445164 6.247518 3.955221 4.576798 5.441444 2.173104 3.392709 6.665457 2.139428 7.641683 1.085906 6.340954 2.674053 8.283542 7.711061 4.045085 4.027831 10.397134 6.835180 6.326702 7.703431 8.360214 0.000000 5.630696 2.265178 4.597766 4.488338 6.329423 4.740431 4.218900 3.413294 2.822054 4.982828 2.187670 5.217972 2.819925 5.621021 4.137982 3.845287 5.187536 1.084244 6.536299 3.361121 2.109004 6.954816 3.611910 4.670827 6.613279 5.384123 5.912151 4.933250 6.182924 0.000000 5.956843 6.120039 5.021892 9.871259 3.371555 5.347707 3.443379 6.213730 4.652633 3.837086 5.944740 2.173536 4.828498 5.923186 4.041401 7.593250 2.675487 7.178701 1.085891 8.574010 8.390065 2.138572 6.180019 10.889199 5.711227 5.848169 7.007096 8.026666 2.475528 7.377530 0.000000 0.972284 6.277497 7.499606 4.645890 3.379815 1.982402 3.769777 2.364041 4.060801 2.831628 3.426556 4.941967 5.394596 3.206258 6.240473 2.662843 6.082413 4.349522 5.272131 3.812929 4.517767 4.574167 7.482930 5.911159 3.616850 4.084593 3.383330 2.579774 7.015396 5.281796 6.302946 0.000000 5.974301 4.581332 6.940891 2.689391 7.530468 5.404906 5.896315 3.881975 4.666169 6.211264 3.407356 7.132073 5.063636 6.101006 6.423941 3.401814 7.358112 2.113714 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8.386747 4.633359 3.848693 6.832046 7.930033 6.042138 8.556017 1.780608 0.000000 7.003035 7.987565 10.316344 2.039733 9.340520 6.946086 8.431760 5.691428 7.508972 8.226184 6.035190 9.822337 8.258288 7.290082 9.631959 4.423619 10.362981 5.189154 10.789379 3.272692 3.791117 10.521494 9.351203 1.094955 8.256184 7.521007 6.639551 4.555968 11.442147 5.765626 11.838275 6.563119 3.491744 11.387538 9.669847 9.529934 0.000000 6.563948 6.725209 9.028844 2.093845 8.701074 6.436117 7.502532 5.038181 6.467027 7.507159 5.071121 8.822135 7.075465 7.102921 8.425012 4.026351 9.231144 4.042313 9.876166 2.718441 2.724268 9.768115 8.038170 1.095283 8.112431 7.310322 6.690905 4.500870 10.286024 4.460122 10.880323 5.977382 2.232539 10.693961 8.453671 8.089525 1.760968 0.000000 6.851756 6.606651 8.982127 2.093959 8.811761 6.442792 7.552961 5.040947 6.466372 7.577521 5.065392 8.891367 7.035104 6.757998 8.413692 4.029841 9.272178 4.040213 9.982965 2.717483 2.722020 9.893885 7.930318 1.095336 7.814011 6.752668 6.265325 4.507594 10.337796 4.469001 10.995918 6.495334 2.234618 10.841419 8.133572 8.153529 1.761019 1.818451 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3510288 0.2041088 0.1334772</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-10.02566 -9.97928 -9.97870 -9.96635 -9.96085 -9.95353 -9.93401 -9.93354 -9.92295 -9.92104 -9.91974 -9.91926 -9.91918 -9.91109 -9.90651 -9.90345 -9.90300 -9.90118 -9.87197 -1.08879 -0.99994 -0.99943 -0.93885 -0.86683 -0.81435 -0.79279 -0.74572 -0.73381 -0.71133 -0.69592 -0.68504 -0.66226 -0.64767 -0.64570 -0.60282 -0.59574 -0.58017 -0.56363 -0.54988 -0.52132 -0.51459 -0.49903 -0.49621 -0.49177 -0.46636 -0.45526 -0.44102 -0.43722 -0.43249 -0.42992 -0.41468 -0.40599 -0.39844 -0.39464 -0.38499 -0.37380 -0.37077 -0.36691 -0.36061 -0.35648 -0.35304 -0.34924 -0.34825 -0.34022 -0.33201 -0.32910 -0.32364 -0.30261 -0.29860 -0.28336 -0.27938 -0.26633 -0.25917 -0.23382 -0.21599 -0.20766 -0.20359 -0.18935 -0.18256</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="186">-0.08562 -0.04961 -0.03753 -0.03420 0.00663 0.04522 0.04980 0.04994 0.05362 0.07433 0.07895 0.08744 0.09898 0.10399 0.10833 0.11782 0.12731 0.13161 0.13454 0.13934 0.15409 0.15707 0.15851 0.16434 0.17296 0.17334 0.17446 0.18110 0.18588 0.18841 0.20349 0.20399 0.21173 0.21303 0.21650 0.22197 0.22401 0.23196 0.23275 0.23744 0.24562 0.25175 0.25913 0.26077 0.27480 0.27784 0.28285 0.28692 0.29036 0.29696 0.30111 0.30977 0.31385 0.31548 0.31793 0.32397 0.33286 0.33773 0.34354 0.35060 0.35351 0.35626 0.36954 0.37622 0.37886 0.38986 0.39398 0.39925 0.40298 0.40647 0.41272 0.42092 0.42388 0.43148 0.43369 0.44067 0.44434 0.45584 0.46906 0.46986 0.48470 0.48674 0.49353 0.50802 0.51294 0.52156 0.53079 0.54887 0.55752 0.56443 0.57600 0.58588 0.59066 0.60408 0.61855 0.62372 0.63986 0.64725 0.65736 0.66637 0.67072 0.67893 0.70378 0.70919 0.71582 0.73768 0.74560 0.75508 0.76636 0.78034 0.79585 0.80120 0.80562 0.80964 0.82290 0.84333 0.85617 0.87308 0.87901 0.89377 0.89780 0.91462 0.93636 0.95215 0.96607 0.97929 0.98302 0.99524 1.01211 1.02204 1.03816 1.04164 1.05406 1.06291 1.06378 1.07246 1.08813 1.11253 1.12990 1.13845 1.15122 1.17185 1.18339 1.19149 1.19665 1.21531 1.22318 1.24809 1.26678 1.27930 1.29916 1.32518 1.36367 1.37447 1.41457 1.43949 1.48837 1.53284 1.75094 1.79086 1.80648 1.82475 22.27396 22.43816 22.46543 22.49636 22.51719 22.54886 22.57916 22.60298 22.62101 22.65619 22.66697 22.70588 22.72987 22.73814 22.75533 22.78008 22.79151 22.82214 22.84664 31.57590 41.53622 41.54421 41.55638 41.56793</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="270">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="270">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="270">-18.83356 -18.83284 -18.79886 -18.74330 -13.98294 -10.02566 -9.97928 -9.97870 -9.96635 -9.96085 -9.95353 -9.93401 -9.93354 -9.92295 -9.92104 -9.91974 -9.91926 -9.91918 -9.91109 -9.90651 -9.90345 -9.90300 -9.90118 -9.87197 -1.08879 -0.99994 -0.99943 -0.93885 -0.86683 -0.81435 -0.79279 -0.74572 -0.73381 -0.71133 -0.69592 -0.68504 -0.66226 -0.64767 -0.64570 -0.60282 -0.59574 -0.58017 -0.56363 -0.54988 -0.52132 -0.51459 -0.49903 -0.49621 -0.49177 -0.46636 -0.45526 -0.44102 -0.43722 -0.43249 -0.42992 -0.41468 -0.40599 -0.39844 -0.39464 -0.38499 -0.37380 -0.37077 -0.36691 -0.36061 -0.35648 -0.35304 -0.34924 -0.34825 -0.34022 -0.33201 -0.32910 -0.32364 -0.30261 -0.29860 -0.28336 -0.27938 -0.26633 -0.25917 -0.23382 -0.21599 -0.20766 -0.20359 -0.18935 -0.18256 -0.08562 -0.04961 -0.03753 -0.03420 0.00663 0.04522 0.04980 0.04994 0.05362 0.07433 0.07895 0.08744 0.09898 0.10399 0.10833 0.11782 0.12731 0.13161 0.13454 0.13934 0.15409 0.15707 0.15851 0.16434 0.17296 0.17334 0.17446 0.18110 0.18588 0.18841 0.20349 0.20399 0.21173 0.21303 0.21650 0.22197 0.22401 0.23196 0.23275 0.23744 0.24562 0.25175 0.25913 0.26077 0.27480 0.27784 0.28285 0.28692 0.29036 0.29696 0.30111 0.30977 0.31385 0.31548 0.31793 0.32397 0.33286 0.33773 0.34354 0.35060 0.35351 0.35626 0.36954 0.37622 0.37886 0.38986 0.39398 0.39925 0.40298 0.40647 0.41272 0.42092 0.42388 0.43148 0.43369 0.44067 0.44434 0.45584 0.46906 0.46986 0.48470 0.48674 0.49353 0.50802 0.51294 0.52156 0.53079 0.54887 0.55752 0.56443 0.57600 0.58588 0.59066 0.60408 0.61855 0.62372 0.63986 0.64725 0.65736 0.66637 0.67072 0.67893 0.70378 0.70919 0.71582 0.73768 0.74560 0.75508 0.76636 0.78034 0.79585 0.80120 0.80562 0.80964 0.82290 0.84333 0.85617 0.87308 0.87901 0.89377 0.89780 0.91462 0.93636 0.95215 0.96607 0.97929 0.98302 0.99524 1.01211 1.02204 1.03816 1.04164 1.05406 1.06291 1.06378 1.07246 1.08813 1.11253 1.12990 1.13845 1.15122 1.17185 1.18339 1.19149 1.19665 1.21531 1.22318 1.24809 1.26678 1.27930 1.29916 1.32518 1.36367 1.37447 1.41457 1.43949 1.48837 1.53284 1.75094 1.79086 1.80648 1.82475 22.27396 22.43816 22.46543 22.49636 22.51719 22.54886 22.57916 22.60298 22.62101 22.65619 22.66697 22.70588 22.72987 22.73814 22.75533 22.78008 22.79151 22.82214 22.84664 31.57590 41.53622 41.54421 41.55638 41.56793</array>
                     <matrix cols="270"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.8079 -136.7665 -137.2972</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.0379 -2.1173 2.0946</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.4826 -6.4760 -7.0067 -10.0379 -2.1173 2.0946</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">40.0862 -129.3769 -7.4459 -14.7893 -37.7988 -16.7255 -1.7418 2.3713 7.8896 7.5339</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5471.8278 -3510.9167 -324.8388 -484.9430 -26.7664 59.5676 9.5976 -17.6843 -35.9105 -1504.1958 -1133.4709 -629.3857 -8.2598 -6.1977 41.8827</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
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                                 x3="1.387812"
                                 y3="3.134349"
                                 z3="-0.404507">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.925152"
                                 y3="-3.090154"
                                 z3="0.309097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-3.297933"
                                 y3="-3.061309"
                                 z3="0.091159">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="5.090666"
                                 y3="-0.170515"
                                 z3="-0.343334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.305669"
                                 y3="3.065862"
                                 z3="-0.417524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.761277"
                                 y3="2.016119"
                                 z3="0.308454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.362816"
                                 y3="0.631883"
                                 z3="-0.106747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.544704"
                                 y3="0.732165"
                                 z3="0.059788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.594303"
                                 y3="-0.591492"
                                 z3="0.081716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.698307"
                                 y3="1.8942"
                                 z3="-0.123277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.880225"
                                 y3="-0.537433"
                                 z3="0.065158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.798479"
                                 y3="0.630462"
                                 z3="-0.304998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.373059"
                                 y3="-1.748167"
                                 z3="0.15761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.781296"
                                 y3="2.332086"
                                 z3="1.83997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.794584"
                                 y3="-1.743075"
                                 z3="0.014982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.937517"
                                 y3="0.809255"
                                 z3="-0.083009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.533545"
                                 y3="-0.601407"
                                 z3="-0.234546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.679901"
                                 y3="-1.709279"
                                 z3="-0.037417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.430573"
                                 y3="1.885883"
                                 z3="-0.579604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.711788"
                                 y3="-0.369595"
                                 z3="-0.200738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.08041"
                                 y3="-1.638912"
                                 z3="-0.163785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.661507"
                                 y3="3.050084"
                                 z3="-0.659491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.150592"
                                 y3="-3.90145"
                                 z3="0.506328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.938979"
                                 y3="-1.3569"
                                 z3="-0.48246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.194151"
                                 y3="3.247432"
                                 z3="2.031984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.362718"
                                 y3="1.500955"
                                 z3="2.436252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.826339"
                                 y3="2.501322"
                                 z3="2.150227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.426974"
                                 y3="1.785893"
                                 z3="-0.118815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.616367"
                                 y3="-0.631929"
                                 z3="-0.375551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.198824"
                                 y3="-2.689908"
                                 z3="-0.033977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.512498"
                                 y3="1.92865"
                                 z3="-0.740758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.629526"
                                 y3="3.761772"
                                 z3="-0.596384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.658512"
                                 y3="-2.564146"
                                 z3="-0.243301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.113972"
                                 y3="4.015475"
                                 z3="-0.906896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.251936"
                                 y3="-4.149283"
                                 z3="1.579643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.1009"
                                 y3="-4.789426"
                                 z3="-0.141162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.961917"
                                 y3="-0.966676"
                                 z3="-0.586159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.668957"
                                 y3="-1.941107"
                                 z3="-1.383549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.8760"
                                 y3="-2.004883"
                                 z3="0.413421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 15 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H15NO4/c1-19(21)13-8-11(22-2)3-4-12(13)16-15-10(5-6-20-18(15)19)7-14-17(16)24-9-23-14/h3-8,21H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,24,21,18,19,22,17,16,23,12,20,11,8,15,7,9,13,10,6,5,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39OOOON2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1;;s6;s7;s5s6s7;s8s9;s7;s2s9;s6;s3s13;s8;s12s15;s11;s12;s4s16;s18s20;s5s19;s2s3;s4;s14;s14;s14;s16;s17;s18;s19;s1;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.678584 0.000000 7.783835 2.382944 0.000000 4.963566 6.718633 8.883359 0.000000 2.694383 6.210420 6.462980 7.168873 0.000000 1.466730 5.377553 6.504206 4.893854 2.429252 0.000000 3.730544 3.770681 4.174148 6.507476 2.454405 2.569100 0.000000 2.451668 4.557683 6.151631 3.681193 3.714646 1.524510 2.914011 0.000000 4.248187 2.530707 3.661926 5.716359 3.759192 2.947651 1.456975 2.515531 0.000000 2.443144 5.008213 5.600100 6.150096 1.352132 1.526971 1.426636 2.532773 2.496299 0.000000 3.736337 3.136125 4.881356 4.246093 4.242034 2.567873 2.535367 1.432983 1.475611 2.905187 0.000000 4.878974 4.210635 3.746407 7.929794 2.858727 3.868880 1.449288 4.359662 2.549728 2.457800 3.877352 0.000000 5.637141 1.422849 2.331073 6.672306 4.848732 4.329896 2.394708 3.830791 1.396466 3.714974 2.559632 2.811353 0.000000 2.459506 5.886954 6.984781 5.440634 3.160716 1.563899 3.358215 2.512287 3.678456 2.497060 3.375483 4.506795 4.911216 0.000000 6.438764 2.322908 1.413119 8.048509 5.052702 5.182838 2.775824 4.995822 2.484318 4.200388 3.867856 2.395011 1.428672 5.720527 0.000000 2.812651 5.502668 7.341147 2.379868 4.817551 2.519084 4.304054 1.402234 3.803022 3.794462 2.463325 5.743073 5.017905 3.265907 6.275426 0.000000 6.180981 3.645974 2.492532 8.635654 4.294855 5.058833 2.499881 5.258675 2.956225 3.778758 4.424397 1.436240 2.477206 5.614878 1.382654 6.624770 0.000000 4.866293 2.968702 5.159782 3.754291 5.644474 3.852544 3.839788 2.447116 2.536857 4.318369 1.422402 5.059830 3.059430 4.545845 4.474920 2.815438 5.333504 0.000000 4.980578 5.641620 4.994220 8.769042 2.435947 4.286865 2.464088 5.147161 3.823501 2.770122 4.987099 1.432143 4.240657 4.877835 3.731937 6.477522 2.513221 6.271850 0.000000 4.209514 5.400240 7.514435 1.400453 6.084754 3.828371 5.173335 2.444996 4.321046 4.957793 2.848968 6.587455 5.280582 4.477874 6.653260 1.415289 7.249120 2.439261 7.499603 0.000000 5.070193 4.286520 6.539991 2.495908 6.437156 4.354382 4.990192 2.833794 3.828952 5.173319 2.471130 6.303280 4.466388 5.006974 5.878636 2.453664 6.695210 1.407958 7.415524 1.418158 0.000000 4.058214 6.454117 6.190125 8.400499 1.377350 3.704247 2.799968 4.856163 4.252505 2.340458 5.093060 2.449286 5.034975 4.314593 4.842210 6.058276 3.778150 6.471966 1.397572 7.247313 7.429806 0.000000 7.927951 1.482837 1.481416 8.190093 7.078901 6.598164 4.641935 5.943484 3.682140 6.007920 4.549406 4.649326 2.315770 7.016519 2.305370 6.958945 3.654003 4.446791 6.025847 6.880513 5.738599 7.067107 0.000000 6.394569 7.123695 9.410345 1.465094 8.488225 6.229880 7.577112 4.895700 6.602114 7.399475 5.153872 8.962381 7.350420 6.753073 8.756238 3.722978 9.505838 4.296740 9.915320 2.452451 2.890069 9.665464 8.537775 0.000000 2.715530 6.662295 7.467374 6.426535 2.877936 2.192788 3.720136 3.469887 4.377504 2.696825 4.320220 4.611491 5.561064 1.104295 6.156784 4.236031 5.817769 5.573048 4.670420 5.517400 6.085084 3.929092 7.676715 7.779804 0.000000 3.433469 5.221272 6.301911 5.733533 3.657387 2.225257 3.193680 2.763278 3.292121 2.798500 3.169373 4.273800 4.331504 1.105232 5.133695 3.668066 5.170488 4.261410 4.861338 4.654991 4.899470 4.596668 6.263171 6.912373 1.800563 0.000000 2.668276 6.498082 7.838418 4.900243 4.089196 2.182179 4.331217 2.753028 4.438890 3.451268 3.804822 5.560322 5.680214 1.103184 6.627752 3.014158 6.636447 4.747251 5.955322 4.162225 4.906005 5.323196 7.714523 6.223401 1.798527 1.795754 0.000000 2.461328 6.549805 8.292396 2.577947 4.911767 2.709520 4.926862 2.164528 4.675771 4.126705 3.452190 6.334504 5.967102 3.336881 7.153970 1.093010 7.359444 3.908339 6.873737 2.175766 3.442589 6.241803 7.990364 4.039747 4.148876 3.999902 2.867476 0.000000 7.087726 4.487392 2.803208 9.718047 4.963481 6.033165 3.500725 6.325272 4.048177 4.668636 5.515042 2.214345 3.471210 6.544363 2.169345 7.695697 1.092391 6.396719 2.790542 8.334120 7.765259 4.178435 4.188977 10.580754 6.632251 6.103009 7.596399 8.402803 0.000000 5.839091 2.188417 4.513803 4.646448 6.288758 4.738713 4.195425 3.440786 2.762614 4.961968 2.178183 5.203531 2.745571 5.376470 4.104412 3.907633 5.176619 1.092282 6.531990 3.424420 2.159123 6.945569 3.602548 4.944403 6.366283 4.936034 5.666867 5.000464 6.178058 0.000000 6.031620 6.257767 5.202591 9.837947 3.417819 5.377843 3.464690 6.225925 4.730733 3.864003 5.984357 2.193865 4.917533 5.903149 4.123583 7.562301 2.759672 7.216303 1.094697 8.556427 8.409082 2.165730 6.412792 10.958783 5.619593 5.834727 6.990465 7.965074 2.588577 7.379012 0.000000 1.002734 7.084195 7.902663 5.952200 2.064282 1.970633 3.742376 3.232125 4.572580 2.339828 4.357023 4.652013 5.910861 2.828933 6.511654 3.782556 6.041475 5.598941 4.472543 5.169630 5.946542 3.367696 8.226178 7.375912 2.713377 3.792013 3.250380 3.458018 6.846369 6.501121 5.460914 0.000000 6.136360 4.646698 6.982203 2.791155 7.508025 5.447682 5.953736 3.927558 4.699301 6.234832 3.452765 7.204308 5.113047 6.049089 6.510247 3.453312 7.455073 2.165199 8.376812 2.195611 1.093884 8.463772 6.007996 2.591365 7.138148 5.879397 5.894472 4.357975 8.498504 2.471780 9.337991 7.022583 0.000000 4.614633 7.533893 7.149184 9.228012 2.100288 4.526815 3.893005 5.780819 5.343242 3.308973 6.134124 3.452554 6.114207 5.054917 5.840613 6.897764 4.684410 7.517315 2.177732 8.143617 8.419898 1.094492 8.099568 10.535581 4.491167 5.439377 6.003776 6.955291 4.913032 8.020247 2.517601 3.764911 9.465639 0.000000 8.380688 2.120471 2.119760 8.569845 7.546020 6.979081 5.147232 6.368121 4.201120 6.468183 5.014934 5.166870 2.925741 7.160755 2.921039 7.367627 4.185837 4.901821 6.517267 7.281608 6.146171 7.550653 1.106208 8.896109 7.803803 6.284536 7.822304 8.388152 4.667451 4.079373 6.887356 8.696132 6.385074 8.578418 0.000000 8.661794 2.114862 2.115006 8.549493 7.900273 7.396598 5.471430 6.619575 4.465664 6.829235 5.197030 5.467051 3.141381 7.933969 3.128232 7.532214 4.427268 4.877758 6.820558 7.302452 6.064011 7.876602 1.100097 8.748621 8.636024 7.230586 8.592361 8.590268 4.864905 3.912498 7.162951 8.988072 6.175202 8.896007 1.842217 0.000000 6.922575 8.216842 10.493368 2.048027 9.200150 6.938684 8.490371 5.713974 7.594950 8.190110 6.131511 9.894201 8.404507 7.414041 9.805788 4.427515 10.507701 5.362114 10.776872 3.326919 3.961867 10.428327 9.635572 1.099741 8.391426 7.666394 6.774140 4.504538 11.585036 6.040503 11.835075 7.903006 3.685370 11.244920 9.985728 9.846120 0.000000 6.711705 6.904175 9.156131 2.133416 8.639927 6.527468 7.595810 5.122409 6.572433 7.539225 5.196249 8.914803 7.211268 7.248481 8.580596 4.088601 9.370222 4.216442 9.904222 2.774743 2.877450 9.738217 8.280092 1.107326 8.280115 7.388832 6.854813 4.529522 10.417193 4.729074 10.911014 7.651034 2.393791 10.622990 8.740543 8.368221 1.804742 0.000000 6.872012 6.887987 9.240181 2.134089 8.830589 6.506910 7.721630 5.135817 6.631178 7.662403 5.218473 9.094380 7.258113 6.841078 8.683682 4.098842 9.535678 4.230589 10.135900 2.781218 2.877920 9.979622 8.248138 1.107453 7.905060 6.839519 6.302549 4.544336 10.611185 4.748200 11.168066 7.861267 2.379351 10.899888 8.486570 8.467123 1.804508 1.809982 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3382321 0.2006202 0.1317384</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= 261 261 262 262 262 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 15225 NPrTT= 79155 LenC2= 13228 LenP2D= 42493.</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= 270 RedAO= T EigKep= 1.76D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 262 262 262 262 262 MxSgAt= 39 MxSgA2= 39.</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">-1086.91495239497</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.97563323648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060680841505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.16028026708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184647030603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.18836427169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028084004608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.22884191372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040477642029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.23203851568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003196601964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.23220739695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168881267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.23227304916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065652211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.23228104622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007997060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.23235931060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078264385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.23236646861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007158006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.23235987783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006590774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.23236772576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007847928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.23236795598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.23236795724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.23236795737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.23236795745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.23236795743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1087.23236796</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.083873639668e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.585846264947e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.390632755968e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240568 IEndB=      240568 NGot=   498073600 MDV=   497922843</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   497922843 LenY=   497849502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.22566965e-01 -2.54838600e+00 -5.60074390e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012689175 0.032508831 -0.001731552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016325354 -0.016189185 0.000722561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008582495 -0.012761347 0.000491903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021753739 0.028225552 0.002323411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026549979 -0.003801532 0.006314856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000536673 -0.007227104 0.010770655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004872494 0.001453466 -0.000262852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002823479 -0.000751390 0.003018478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019248231 -0.012705848 0.000440230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002169390 0.017571866 0.000700741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014486896 -0.005423038 0.001272588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003389380 -0.004538357 -0.000893538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034990915 0.045660314 -0.001922991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001438408 0.008086826 0.004800401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035693776 0.048336692 -0.005452232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009556610 0.019506515 0.001067431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014461960 -0.021477290 0.000130005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000692502 -0.008277981 -0.000507218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010606219 0.012992746 -0.001342705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004161664 -0.007632331 -0.000287205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023008394 -0.024155974 -0.002331824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011653775 0.013236347 -0.003347536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000095600 -0.075217747 0.006227732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019435666 -0.005077732 -0.000820310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006037615 0.002506214 -0.004230404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002157781 -0.004672585 0.002179260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006532799 -0.002859372 -0.002001218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000896386 0.004064289 0.000265426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004896445 0.000587744 -0.000491329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007628171 -0.003230139 0.001135699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005504556 -0.002344778 0.000163837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003120449 -0.007128428 -0.014335020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005352309 -0.002073334 -0.000518475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004384181 0.007055591 -0.001044246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000038842 -0.002011384 0.006844670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000529053 -0.003132374 -0.006464745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003552540 0.005293770 0.000448951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003814415 -0.006851652 -0.004547223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003683460 -0.007545863 0.003213787</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075217747</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013861331</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27541150546</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27555661551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145110052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27555551060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001104915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27555816345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002652859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27555202852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006134933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27555615586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004127340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27555282514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003330716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27555683894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004013794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27555694140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27555694224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27555694238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27555694240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27555694240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1087.27555694</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.082180353099e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.534590109901e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.366199881453e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240568 IEndB=      240568 NGot=   498073600 MDV=   497922843</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   497922843 LenY=   497849502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="270">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="270">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="270">-18.828355 -18.827719 -18.794093 -18.737204 -14.005056 -10.032552 -9.989448 -9.984622 -9.965352 -9.963266 -9.951852 -9.948944 -9.941827 -9.940720 -9.938648 -9.932978 -9.924299 -9.919259 -9.917817 -9.915534 -9.906794 -9.906472 -9.895544 -9.881608 -1.047082 -0.969892 -0.962683 -0.919085 -0.869001 -0.809664 -0.782867 -0.740257 -0.729178 -0.708203 -0.689072 -0.679227 -0.658626 -0.642124 -0.635297 -0.595600 -0.588050 -0.575673 -0.560500 -0.543529 -0.516634 -0.503689 -0.491273 -0.482607 -0.476975 -0.461828 -0.451166 -0.437782 -0.432268 -0.425519 -0.415328 -0.413919 -0.400062 -0.395795 -0.393201 -0.379230 -0.376172 -0.370095 -0.368392 -0.359729 -0.355621 -0.349039 -0.343244 -0.338892 -0.333828 -0.330923 -0.324822 -0.315111 -0.302079 -0.294442 -0.283512 -0.277572 -0.270671 -0.256245 -0.224644 -0.220905 -0.216006 -0.211278 -0.202193 -0.182086 -0.090097 -0.059595 -0.043428 -0.034877 0.000185 0.011998 0.038698 0.039651 0.044360 0.062083 0.084561 0.087133 0.091372 0.097733 0.106688 0.112834 0.117675 0.122123 0.132915 0.140145 0.143330 0.151675 0.156742 0.163286 0.164570 0.167461 0.168904 0.171388 0.177912 0.179442 0.181025 0.193209 0.201056 0.206805 0.213037 0.220096 0.224931 0.226936 0.229971 0.231244 0.234737 0.242214 0.246684 0.256510 0.263532 0.269354 0.271153 0.281999 0.283987 0.289740 0.293877 0.298230 0.303863 0.308802 0.310668 0.318048 0.320316 0.332134 0.340798 0.341559 0.346587 0.352805 0.356745 0.364295 0.375773 0.378742 0.385360 0.387169 0.391869 0.398207 0.400799 0.404990 0.408753 0.425336 0.426648 0.433161 0.435023 0.442184 0.451363 0.460902 0.468937 0.477335 0.483598 0.492370 0.503481 0.513746 0.524473 0.531287 0.538391 0.550150 0.560320 0.570555 0.579166 0.593991 0.599041 0.609100 0.628539 0.635348 0.644450 0.650638 0.657091 0.669679 0.697731 0.706958 0.713982 0.718832 0.731897 0.750406 0.763352 0.768702 0.780074 0.795577 0.803293 0.808344 0.824830 0.838884 0.849967 0.855939 0.870607 0.899687 0.910209 0.921569 0.931821 0.950083 0.957518 0.978181 0.982793 0.990370 1.004567 1.019508 1.033263 1.043694 1.047414 1.048485 1.064635 1.083870 1.094856 1.101828 1.122693 1.139992 1.144662 1.152432 1.167408 1.177061 1.191353 1.195104 1.226626 1.230224 1.265103 1.267441 1.293241 1.314606 1.329662 1.355674 1.391612 1.445533 1.505229 1.524357 1.751820 1.766828 1.774901 1.800797 22.263280 22.440440 22.447007 22.477513 22.511838 22.539703 22.573397 22.595681 22.613202 22.634533 22.664101 22.688151 22.706128 22.725591 22.738663 22.754190 22.768200 22.798823 22.818282 31.550208 41.518413 41.538155 41.560579 41.573433</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="270">29.116130 29.116015 29.116326 29.117619 22.045723 15.959313 15.953088 15.952463 15.956321 15.958252 15.958248 15.951559 15.952660 15.953862 15.955279 15.951622 15.953321 15.953081 15.953464 15.952450 15.953873 15.953821 15.952303 15.955360 2.308036 2.542767 2.814473 2.335940 1.930898 1.602146 1.575261 1.627474 1.759335 1.709854 1.704526 1.671281 1.700345 1.639410 1.658118 1.638188 1.800834 1.580089 1.673714 1.530577 1.824670 1.735784 1.356078 1.338362 1.276324 1.556395 1.620756 1.497602 1.419026 1.608303 1.540882 1.178724 1.386159 1.526401 1.191018 1.482057 1.328028 1.361118 1.380722 1.623697 1.346347 1.466710 1.592381 1.745763 1.447592 1.276860 1.842253 1.930554 1.726961 1.528925 1.493278 2.001268 1.907764 1.583451 1.561520 1.630665 1.517845 1.899499 2.252465 1.660549 1.674909 1.690702 1.531695 1.500529 1.716862 2.118782 2.046601 2.256228 1.979844 2.248306 1.286287 1.805795 1.254492 1.796581 1.457843 1.375755 1.438981 1.537799 1.431325 1.354809 1.585681 1.511009 1.480094 1.428868 1.644871 1.193943 1.674620 1.296075 1.535912 1.538262 2.129972 1.776730 1.685642 1.969267 1.377936 1.338544 1.643241 1.467294 1.259370 1.359429 1.574863 1.450119 1.564368 1.447565 1.663568 1.564889 1.483327 1.957872 1.465072 1.964868 1.433679 1.980365 1.671051 1.923520 1.512568 1.536840 1.625462 1.805183 1.803082 1.717236 1.747201 1.958995 1.780962 1.731142 2.009034 2.183975 2.063235 1.762699 1.938898 2.053651 1.812836 1.987523 1.708221 2.160877 2.189205 1.966915 2.147863 2.073150 1.693543 2.200323 2.278152 1.805842 1.797839 2.111329 2.226976 2.246065 1.919266 1.923267 2.611299 2.325306 1.961428 2.086504 2.080436 2.577992 2.548572 2.883242 2.862533 2.613867 3.311738 2.238080 2.279923 2.006985 2.604498 2.284083 2.212960 2.363023 2.324596 2.488607 2.527229 2.346482 2.384949 2.590689 2.694457 2.548856 2.612969 2.670933 2.529781 2.592293 2.679310 2.576319 2.730674 2.597241 2.702203 2.799205 2.835493 2.882139 2.603519 2.897938 2.761798 2.887020 2.924718 2.552711 2.717735 2.684756 2.595148 2.732583 2.798403 2.742582 2.832227 2.885717 2.852131 2.809482 2.698764 2.859890 2.920706 2.984134 3.056748 3.066369 3.100656 3.055036 3.087673 3.273423 3.040184 2.917050 3.134458 2.975091 3.228816 3.874170 5.335238 5.445414 5.166227 5.387029 57.410309 57.406169 57.392617 57.401735 57.391239 57.408784 57.407808 57.405290 57.411967 57.393336 57.416182 57.403063 57.405271 57.404486 57.401473 57.395618 57.400497 57.389235 57.380159 80.069110 105.844851 105.838369 105.841104 105.846273</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.082180353099D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13175.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-20T17:53:56.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.422584 -0.233768 -0.201005 -0.230905 0.066785 0.152718 0.019442 0.190430 0.237841 -0.149943 0.101860 0.622003 -0.027463 -0.766264 0.126974 -0.567536 -0.658663 -0.416425 -0.394842 0.368244 -0.432797 -0.429833 -0.257556 -0.562185 0.268840 0.224399 0.245295 0.309122 0.265097 0.275648 0.244667 0.346350 0.255239 0.246149 0.241221 0.240120 0.254059 0.224021 0.225246</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-10.03255 -9.98945 -9.98462 -9.96535 -9.96327 -9.95185 -9.94894 -9.94183 -9.94072 -9.93865 -9.93298 -9.92430 -9.91926 -9.91782 -9.91553 -9.90679 -9.90647 -9.89554 -9.88161 -1.04708 -0.96989 -0.96268 -0.91909 -0.86900 -0.80966 -0.78287 -0.74026 -0.72918 -0.70820 -0.68907 -0.67923 -0.65863 -0.64212 -0.63530 -0.59560 -0.58805 -0.57567 -0.56050 -0.54353 -0.51663 -0.50369 -0.49127 -0.48261 -0.47698 -0.46183 -0.45117 -0.43778 -0.43227 -0.42552 -0.41533 -0.41392 -0.40006 -0.39579 -0.39320 -0.37923 -0.37617 -0.37009 -0.36839 -0.35973 -0.35562 -0.34904 -0.34324 -0.33889 -0.33383 -0.33092 -0.32482 -0.31511 -0.30208 -0.29444 -0.28351 -0.27757 -0.27067 -0.25625 -0.22464 -0.22090 -0.21601 -0.21128 -0.20219 -0.18209</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="186">-0.09010 -0.05959 -0.04343 -0.03488 0.00018 0.01200 0.03870 0.03965 0.04436 0.06208 0.08456 0.08713 0.09137 0.09773 0.10669 0.11283 0.11768 0.12212 0.13292 0.14014 0.14333 0.15168 0.15674 0.16329 0.16457 0.16746 0.16890 0.17139 0.17791 0.17944 0.18102 0.19321 0.20106 0.20681 0.21304 0.22010 0.22493 0.22694 0.22997 0.23124 0.23474 0.24221 0.24668 0.25651 0.26353 0.26935 0.27115 0.28200 0.28399 0.28974 0.29388 0.29823 0.30386 0.30880 0.31067 0.31805 0.32032 0.33213 0.34080 0.34156 0.34659 0.35281 0.35674 0.36429 0.37577 0.37874 0.38536 0.38717 0.39187 0.39821 0.40080 0.40499 0.40875 0.42534 0.42665 0.43316 0.43502 0.44218 0.45136 0.46090 0.46894 0.47733 0.48360 0.49237 0.50348 0.51375 0.52447 0.53129 0.53839 0.55015 0.56032 0.57055 0.57917 0.59399 0.59904 0.60910 0.62854 0.63535 0.64445 0.65064 0.65709 0.66968 0.69773 0.70696 0.71398 0.71883 0.73190 0.75041 0.76335 0.76870 0.78007 0.79558 0.80329 0.80834 0.82483 0.83888 0.84997 0.85594 0.87061 0.89969 0.91021 0.92157 0.93182 0.95008 0.95752 0.97818 0.98279 0.99037 1.00457 1.01951 1.03326 1.04369 1.04741 1.04848 1.06464 1.08387 1.09486 1.10183 1.12269 1.13999 1.14466 1.15243 1.16741 1.17706 1.19135 1.19510 1.22663 1.23022 1.26510 1.26744 1.29324 1.31461 1.32966 1.35567 1.39161 1.44553 1.50523 1.52436 1.75182 1.76683 1.77490 1.80080 22.26328 22.44044 22.44701 22.47751 22.51184 22.53970 22.57340 22.59568 22.61320 22.63453 22.66410 22.68815 22.70613 22.72559 22.73866 22.75419 22.76820 22.79882 22.81828 31.55021 41.51841 41.53816 41.56058 41.57343</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="270">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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               </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.52200972e-01 -1.94208958e+00 4.38971138e-01</array>
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               <property dictRef="cc:forces">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.1344312,1.8234376,-8.9578688,-11.1269295,0.0393568,-0.1902675</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H15N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.552201 -1.9420896 0.4389711</array>
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               </module>
            </module>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H15NO4/c1-19(21)13-8-11(22-2)3-4-12(13)16-15-10(5-6-20-18(15)19)7-14-17(16)24-9-23-14/h3-8,21H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,24,21,18,19,22,17,16,23,12,20,11,8,15,7,9,13,10,6,5,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39OOOON2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1;;s6;s7;s5s6s7;s8s9;s7;s2s9;s6;s3s13;s8;s12s15;s11;s12;s4s16;s18s20;s5s19;s2s3;s4;s14;s14;s14;s16;s17;s18;s19;s1;s21;s22;s23;s23;s24;s24;s24;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000176598</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H15NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.38781"
                        y3="3.13435"
                        z3="-0.40451"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.92515"
                        y3="-3.09015"
                        z3="0.3091"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.29793"
                        y3="-3.06131"
                        z3="0.09116"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.09067"
                        y3="-0.17052"
                        z3="-0.34333"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.30567"
                        y3="3.06586"
                        z3="-0.41752"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.76128"
                        y3="2.01612"
                        z3="0.30845"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.36282"
                        y3="0.63188"
                        z3="-0.10675"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.5447"
                        y3="0.73217"
                        z3="0.05979"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.5943"
                        y3="-0.59149"
                        z3="0.08172"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.69831"
                        y3="1.8942"
                        z3="-0.12328"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.88023"
                        y3="-0.53743"
                        z3="0.06516"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.79848"
                        y3="0.63046"
                        z3="-0.3050"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.37306"
                        y3="-1.74817"
                        z3="0.15761"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.7813"
                        y3="2.33209"
                        z3="1.83997"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.79458"
                        y3="-1.74308"
                        z3="0.01498"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.93752"
                        y3="0.80926"
                        z3="-0.08301"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.53355"
                        y3="-0.60141"
                        z3="-0.23455"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.6799"
                        y3="-1.70928"
                        z3="-0.03742"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.43057"
                        y3="1.88588"
                        z3="-0.5796"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.71179"
                        y3="-0.3696"
                        z3="-0.20074"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.08041"
                        y3="-1.63891"
                        z3="-0.16379"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.66151"
                        y3="3.05008"
                        z3="-0.65949"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.15059"
                        y3="-3.90145"
                        z3="0.50633"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.93898"
                        y3="-1.3569"
                        z3="-0.48246"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.19415"
                        y3="3.24743"
                        z3="2.03198"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.36272"
                        y3="1.50096"
                        z3="2.43625"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.82634"
                        y3="2.50132"
                        z3="2.15023"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.42697"
                        y3="1.78589"
                        z3="-0.11882"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.61637"
                        y3="-0.63193"
                        z3="-0.37555"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.19882"
                        y3="-2.68991"
                        z3="-0.03398"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.5125"
                        y3="1.92865"
                        z3="-0.74076"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.62953"
                        y3="3.76177"
                        z3="-0.59638"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.65851"
                        y3="-2.56415"
                        z3="-0.2433"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.11397"
                        y3="4.01548"
                        z3="-0.9069"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.25194"
                        y3="-4.14928"
                        z3="1.57964"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.1009"
                        y3="-4.78943"
                        z3="-0.14116"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.96192"
                        y3="-0.96668"
                        z3="-0.58616"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.66896"
                        y3="-1.94111"
                        z3="-1.38355"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.8760"
                        y3="-2.00488"
                        z3="0.41342"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
               </bondArray>
               <formula concise="C 19 H 15 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</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/C19H15NO4/c1-19(21)13-8-11(22-2)3-4-12(13)16-15-10(5-6-20-18(15)19)7-14-17(16)24-9-23-14/h3-8,21H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,24,21,18,19,22,17,16,23,12,20,11,8,15,7,9,13,10,6,5,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39OOOON2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1;;s6;s7;s5s6s7;s8s9;s7;s2s9;s6;s3s13;s8;s12s15;s11;s12;s4s16;s18s20;s5s19;s2s3;s4;s14;s14;s14;s16;s17;s18;s19;s1;s21;s22;s23;s23;s24;s24;s24;/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-4462.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=000176598-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=3GB</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">000176598</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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="39">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000273 0.000061 0.020178 0.005316</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.480440e-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">1998.9343915961</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">636</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.387812"
                                 y3="3.134349"
                                 z3="-0.404507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.925152"
                                 y3="-3.090154"
                                 z3="0.309097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.297933"
                                 y3="-3.061309"
                                 z3="0.091159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 15 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H15NO4/c1-19(21)13-8-11(22-2)3-4-12(13)16-15-10(5-6-20-18(15)19)7-14-17(16)24-9-23-14/h3-8,21H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,24,21,18,19,22,17,16,23,12,20,11,8,15,7,9,13,10,6,5,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39OOOON2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1;;s6;s7;s5s6s7;s8s9;s7;s2s9;s6;s3s13;s8;s12s15;s11;s12;s4s16;s18s20;s5s19;s2s3;s4;s14;s14;s14;s16;s17;s18;s19;s1;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.839091 2.188417 4.513803 4.646448 6.288758 4.738713 4.195425 3.440786 2.762615 4.961968 2.178183 5.203532 2.745572 5.376470 4.104412 3.907633 5.176619 1.092282 6.531990 3.424420 2.159122 6.945569 3.602548 4.944403 6.366284 4.936035 5.666868 5.000464 6.178058 0.000000 6.031619 6.257766 5.202590 9.837947 3.417819 5.377843 3.464689 6.225925 4.730733 3.864003 5.984357 2.193864 4.917532 5.903149 4.123583 7.562301 2.759672 7.216302 1.094697 8.556426 8.409081 2.165730 6.412791 10.958783 5.619593 5.834728 6.990465 7.965074 2.588577 7.379012 0.000000 1.002733 7.084194 7.902663 5.952200 2.064282 1.970633 3.742376 3.232125 4.572580 2.339828 4.357023 4.652013 5.910861 2.828932 6.511654 3.782556 6.041475 5.598940 4.472543 5.169629 5.946542 3.367697 8.226178 7.375912 2.713377 3.792013 3.250380 3.458018 6.846369 6.501121 5.460915 0.000000 6.136360 4.646698 6.982203 2.791154 7.508025 5.447681 5.953737 3.927558 4.699302 6.234832 3.452766 7.204308 5.113048 6.049089 6.510247 3.453312 7.455072 2.165199 8.376812 2.195610 1.093884 8.463772 6.007996 2.591364 7.138148 5.879397 5.894472 4.357975 8.498504 2.471780 9.337991 7.022582 0.000000 4.614633 7.533892 7.149184 9.228012 2.100288 4.526815 3.893004 5.780819 5.343242 3.308973 6.134123 3.452554 6.114206 5.054917 5.840613 6.897765 4.684410 7.517315 2.177732 8.143617 8.419898 1.094492 8.099568 10.535582 4.491167 5.439377 6.003777 6.955292 4.913032 8.020247 2.517601 3.764912 9.465638 0.000000 8.380687 2.120471 2.119760 8.569845 7.546020 6.979080 5.147232 6.368121 4.201120 6.468183 5.014933 5.166870 2.925741 7.160755 2.921039 7.367627 4.185837 4.901821 6.517266 7.281607 6.146171 7.550653 1.106208 8.896109 7.803803 6.284535 7.822304 8.388152 4.667451 4.079374 6.887356 8.696132 6.385075 8.578418 0.000000 8.661794 2.114862 2.115006 8.549493 7.900273 7.396597 5.471430 6.619575 4.465664 6.829234 5.197030 5.467051 3.141381 7.933969 3.128232 7.532215 4.427267 4.877758 6.820558 7.302451 6.064011 7.876602 1.100097 8.748621 8.636024 7.230586 8.592361 8.590268 4.864904 3.912498 7.162951 8.988072 6.175203 8.896007 1.842217 0.000000 6.922575 8.216842 10.493368 2.048027 9.200151 6.938684 8.490371 5.713975 7.594951 8.190110 6.131512 9.894202 8.404507 7.414041 9.805788 4.427515 10.507701 5.362114 10.776873 3.326920 3.961868 10.428328 9.635572 1.099741 8.391426 7.666394 6.774141 4.504539 11.585037 6.040503 11.835076 7.903006 3.685369 11.244921 9.985728 9.846121 0.000000 6.711705 6.904175 9.156131 2.133416 8.639928 6.527468 7.595810 5.122408 6.572434 7.539225 5.196249 8.914803 7.211268 7.248481 8.580596 4.088601 9.370221 4.216442 9.904223 2.774744 2.877451 9.738217 8.280092 1.107326 8.280115 7.388832 6.854813 4.529522 10.417192 4.729074 10.911014 7.651034 2.393790 10.622990 8.740543 8.368221 1.804742 0.000000 6.872012 6.887987 9.240180 2.134088 8.830589 6.506909 7.721630 5.135817 6.631178 7.662402 5.218473 9.094380 7.258113 6.841078 8.683681 4.098841 9.535677 4.230589 10.135900 2.781218 2.877920 9.979622 8.248138 1.107453 7.905060 6.839519 6.302550 4.544336 10.611185 4.748200 11.168066 7.861266 2.379351 10.899887 8.486570 8.467123 1.804508 1.809982 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H15NO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.317125"
                                 y3="-3.160132"
                                 z3="-0.283866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.109206"
                                 y3="3.041993"
                                 z3="0.216162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.479162"
                                 y3="2.964739"
                                 z3="-0.01997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.961611"
                                 y3="0.209523"
                                 z3="-0.296007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.376924"
                                 y3="-3.139373"
                                 z3="-0.320821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.665212"
                                 y3="-2.031441"
                                 z3="0.388713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.478834"
                                 y3="-0.698284"
                                 z3="-0.086716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.428438"
                                 y3="-0.742288"
                                 z3="0.106403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.733247"
                                 y3="0.543661"
                                 z3="0.069646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.792478"
                                 y3="-1.948646"
                                 z3="-0.058418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.742083"
                                 y3="0.515004"
                                 z3="0.066723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.912541"
                                 y3="-0.72823"
                                 z3="-0.296531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.532515"
                                 y3="1.688289"
                                 z3="0.103057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.677461"
                                 y3="-2.299227"
                                 z3="1.929466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.952454"
                                 y3="1.653813"
                                 z3="-0.050845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.823558"
                                 y3="-0.799321"
                                 z3="-0.022636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.669379"
                                 y3="0.492142"
                                 z3="-0.270555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.522232"
                                 y3="1.696949"
                                 z3="-0.065938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.520435"
                                 y3="-2.002485"
                                 z3="-0.536886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.578316"
                                 y3="0.388707"
                                 z3="-0.170868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.924788"
                                 y3="1.647281"
                                 z3="-0.178704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.730691"
                                 y3="-3.154928"
                                 z3="-0.574131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.35015"
                                 y3="3.837395"
                                 z3="0.378021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.790452"
                                 y3="1.405715"
                                 z3="-0.465261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.104595"
                                 y3="-3.218324"
                                 z3="2.145226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.239438"
                                 y3="-1.45743"
                                 z3="2.49608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.722555"
                                 y3="-2.440363"
                                 z3="2.253309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.330121"
                                 y3="-1.767858"
                                 z3="-0.023946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.751309"
                                 y3="0.499252"
                                 z3="-0.421206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.024258"
                                 y3="2.668616"
                                 z3="-0.097034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.600026"
                                 y3="-2.069228"
                                 z3="-0.705378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.571488"
                                 y3="-3.806432"
                                 z3="-0.462178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.487469"
                                 y3="2.579599"
                                 z3="-0.282407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.164241"
                                 y3="-4.13534"
                                 z3="-0.794907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.465033"
                                 y3="4.11667"
                                 z3="1.442213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.310229"
                                 y3="4.705541"
                                 z3="-0.296474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.820843"
                                 y3="1.03047"
                                 z3="-0.548432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.518163"
                                 y3="1.956787"
                                 z3="-1.386319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.708541"
                                 y3="2.08004"
                                 z3="0.409398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 15 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H15NO4/c1-19(21)13-8-11(22-2)3-4-12(13)16-15-10(5-6-20-18(15)19)7-14-17(16)24-9-23-14/h3-8,21H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,24,21,18,19,22,17,16,23,12,20,11,8,15,7,9,13,10,6,5,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39OOOON2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1;;s6;s7;s5s6s7;s8s9;s7;s2s9;s6;s3s13;s8;s12s15;s11;s12;s4s16;s18s20;s5s19;s2s3;s4;s14;s14;s14;s16;s17;s18;s19;s1;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3382322 0.2006202 0.1317384</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= 15225 NPrTT= 79155 LenC2= 13228 LenP2D= 42493.</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= 270 RedAO= T EigKep= 1.76D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 261 262 262 262 262 MxSgAt= 39 MxSgA2= 39.</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">-1086.98924506522</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.04297720095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053732135737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.22317327176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180196070811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.25008502207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026911750304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27221789638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022132874315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27541333217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003195435786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27558403488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170702710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27561616392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032129044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27562406683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007902904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27552296067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000101106154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27552885376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005893085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27552490183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003951924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27552947546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004573626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27552960922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27552960982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27552961008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27552961013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27552961015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1087.27552961</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.082180496257e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.534590526020e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.366200108556e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      241012 IEndB=      241012 NGot=   402653184 MDV=   402501983</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402501983 LenY=   402428642</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652520 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 770000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 1.12D+03 2.61D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.62D+02 2.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.67D+00 1.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.37D-03 3.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 2.84D-07 3.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 3.95D-11 4.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 7.58D-15 5.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 586 with 120 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 248.74 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">347.774 -7.997 284.457 -4.942 7.404 113.999</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">696.469 26.124 636.391 -13.048 29.738 183.750</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">PT6637.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-20T18:22:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-18.82836 -18.82772 -18.79409 -18.73720 -14.00505 -10.03255 -9.98944 -9.98462 -9.96535 -9.96326 -9.95185 -9.94894 -9.94183 -9.94072 -9.93865 -9.93298 -9.92430 -9.91926 -9.91782 -9.91553 -9.90679 -9.90647 -9.89554 -9.88161 -1.04708 -0.96989 -0.96268 -0.91908 -0.86900 -0.80966 -0.78286 -0.74025 -0.72918 -0.70820 -0.68907 -0.67923 -0.65863 -0.64212 -0.63530 -0.59560 -0.58805 -0.57567 -0.56050 -0.54353 -0.51663 -0.50369 -0.49127 -0.48261 -0.47697 -0.46183 -0.45117 -0.43778 -0.43227 -0.42552 -0.41533 -0.41392 -0.40006 -0.39579 -0.39320 -0.37923 -0.37617 -0.37010 -0.36839 -0.35973 -0.35562 -0.34904 -0.34324 -0.33889 -0.33383 -0.33092 -0.32482 -0.31511 -0.30208 -0.29444 -0.28351 -0.27757 -0.27067 -0.25624 -0.22464 -0.22090 -0.21601 -0.21128 -0.20219 -0.18209</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="186">-0.09010 -0.05959 -0.04343 -0.03488 0.00019 0.01200 0.03870 0.03965 0.04436 0.06208 0.08456 0.08714 0.09137 0.09773 0.10669 0.11284 0.11767 0.12213 0.13293 0.14015 0.14333 0.15168 0.15674 0.16329 0.16457 0.16746 0.16890 0.17139 0.17792 0.17944 0.18102 0.19321 0.20106 0.20681 0.21304 0.22011 0.22493 0.22693 0.22997 0.23124 0.23474 0.24222 0.24668 0.25652 0.26354 0.26936 0.27114 0.28200 0.28399 0.28974 0.29388 0.29823 0.30387 0.30880 0.31067 0.31805 0.32032 0.33213 0.34080 0.34156 0.34659 0.35281 0.35674 0.36429 0.37577 0.37874 0.38537 0.38717 0.39189 0.39822 0.40080 0.40498 0.40876 0.42535 0.42666 0.43317 0.43503 0.44218 0.45137 0.46091 0.46895 0.47735 0.48361 0.49237 0.50349 0.51376 0.52449 0.53129 0.53841 0.55016 0.56033 0.57055 0.57918 0.59400 0.59907 0.60910 0.62855 0.63536 0.64446 0.65065 0.65709 0.66969 0.69774 0.70697 0.71398 0.71884 0.73189 0.75041 0.76336 0.76870 0.78007 0.79559 0.80329 0.80835 0.82483 0.83888 0.84996 0.85594 0.87061 0.89969 0.91021 0.92158 0.93182 0.95009 0.95752 0.97818 0.98279 0.99037 1.00456 1.01951 1.03327 1.04369 1.04741 1.04849 1.06465 1.08386 1.09484 1.10182 1.12269 1.13997 1.14465 1.15243 1.16741 1.17705 1.19135 1.19510 1.22660 1.23022 1.26509 1.26746 1.29325 1.31460 1.32967 1.35567 1.39161 1.44554 1.50523 1.52435 1.75183 1.76683 1.77490 1.80080 22.26328 22.44044 22.44701 22.47751 22.51184 22.53970 22.57340 22.59568 22.61320 22.63453 22.66410 22.68815 22.70613 22.72559 22.73867 22.75419 22.76820 22.79883 22.81828 31.55021 41.51841 41.53816 41.56058 41.57344</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.470462 -0.282788 -0.253130 -0.255898 -0.070948 -0.029656 0.004873 0.374839 0.239128 -0.103724 0.148538 0.565554 -0.032608 -0.712755 0.181107 -0.546231 -0.630629 -0.383213 -0.379658 0.335675 -0.396914 -0.388809 -0.198980 -0.536207 0.238019 0.220602 0.248768 0.307158 0.264931 0.282357 0.239072 0.365206 0.241369 0.242492 0.237425 0.245637 0.247130 0.222462 0.220270</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.105257 -0.282788 -0.253130 -0.255898 -0.070948 -0.029656 0.004873 0.374839 0.239128 -0.103724 0.148538 0.565554 -0.032608 -0.005366 0.181107 -0.239073 -0.365698 -0.100856 -0.140586 0.335675 -0.155545 -0.146318 0.284083 0.153654</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">5.89494809e-01 1.94483581e+00 3.73711121e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.47773568e+02 -7.99744603e+00 2.84457249e+02 -4.94166271e+00 7.40416180e+00 1.13998853e+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">-10.5040 -5.7563 -4.8623 -0.0004 0.0003 0.0006 32.9302 58.7490 82.3418</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
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                        x3="1.544704"
                        y3="0.732165"
                        z3="0.059788"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.594303"
                        y3="-0.591492"
                        z3="0.081716"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.698307"
                        y3="1.8942"
                        z3="-0.123277"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.880225"
                        y3="-0.537433"
                        z3="0.065158"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.798479"
                        y3="0.630462"
                        z3="-0.304998"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.373059"
                        y3="-1.748167"
                        z3="0.15761"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.781296"
                        y3="2.332086"
                        z3="1.83997"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.794584"
                        y3="-1.743075"
                        z3="0.014982"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.937517"
                        y3="0.809255"
                        z3="-0.083009"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.533545"
                        y3="-0.601407"
                        z3="-0.234546"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.679901"
                        y3="-1.709279"
                        z3="-0.037417"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.430573"
                        y3="1.885883"
                        z3="-0.579604"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.711788"
                        y3="-0.369595"
                        z3="-0.200738"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.08041"
                        y3="-1.638912"
                        z3="-0.163785"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.661507"
                        y3="3.050084"
                        z3="-0.659491"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.150592"
                        y3="-3.90145"
                        z3="0.506328"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.938979"
                        y3="-1.3569"
                        z3="-0.48246"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.194151"
                        y3="3.247432"
                        z3="2.031984"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.362718"
                        y3="1.500955"
                        z3="2.436252"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.826339"
                        y3="2.501322"
                        z3="2.150227"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.426974"
                        y3="1.785893"
                        z3="-0.118815"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.616367"
                        y3="-0.631929"
                        z3="-0.375551"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.198824"
                        y3="-2.689908"
                        z3="-0.033977"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.512498"
                        y3="1.92865"
                        z3="-0.740758"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.629526"
                        y3="3.761772"
                        z3="-0.596384"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.658512"
                        y3="-2.564146"
                        z3="-0.243301"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.113972"
                        y3="4.015475"
                        z3="-0.906896"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.251936"
                        y3="-4.149283"
                        z3="1.579643"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.1009"
                        y3="-4.789426"
                        z3="-0.141162"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.961917"
                        y3="-0.966676"
                        z3="-0.586159"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.668957"
                        y3="-1.941107"
                        z3="-1.383549"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.8760"
                        y3="-2.004883"
                        z3="0.413421"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H15NO4/c1-19(21)13-8-11(22-2)3-4-12(13)16-15-10(5-6-20-18(15)19)7-14-17(16)24-9-23-14/h3-8,21H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,24,21,18,19,22,17,16,23,12,20,11,8,15,7,9,13,10,6,5,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:39OOOON2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1;;s6;s7;s5s6s7;s8s9;s7;s2s9;s6;s3s13;s8;s12s15;s11;s12;s4s16;s18s20;s5s19;s2s3;s4;s14;s14;s14;s16;s17;s18;s19;s1;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
