<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226508</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.1753" y3="1.6542" z3="0.2919"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.6168"
                        y3="-0.0805"
                        z3="0.6657"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.9333"
                        y3="2.4983"
                        z3="0.0806"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.8027"
                        y3="-0.0115"
                        z3="-1.6667"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.5292"
                        y3="-0.7469"
                        z3="0.2486"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.7343"
                        y3="0.1274"
                        z3="0.0547"/>
                  <atom elementType="C" id="a7" x3="1.0374" y3="0.5432" z3="0.3404"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9064"
                        y3="-0.9273"
                        z3="0.1076"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.1846"
                        y3="-0.1076"
                        z3="-0.0733"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.4152"
                        y3="-1.8259"
                        z3="0.2986"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4023"
                        y3="0.7864"
                        z3="0.4804"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.2022"
                        y3="1.5150"
                        z3="0.1428"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.2795"
                        y3="-0.2947"
                        z3="0.5291"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.7873"
                        y3="-1.5984"
                        z3="0.4383"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.9729"
                        y3="-0.2391"
                        z3="1.0698"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.7675"
                        y3="-0.1977"
                        z3="-1.3370"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.3448"
                        y3="-0.4608"
                        z3="0.9490"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.1393"
                        y3="-0.4192"
                        z3="-1.4580"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.9279"
                        y3="-0.5508"
                        z3="-0.3149"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.3039"
                        y3="0.0521"
                        z3="-0.5520"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.7635"
                        y3="0.2839"
                        z3="-0.2955"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.2812"
                        y3="-1.9453"
                        z3="0.0498"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.0525"
                        y3="-2.8485"
                        z3="0.2305"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.7765"
                        y3="1.8037"
                        z3="0.5505"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.4684"
                        y3="-2.4446"
                        z3="0.4768"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.5332"
                        y3="-0.1703"
                        z3="2.0618"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.1661"
                        y3="-0.0962"
                        z3="-2.2373"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.9590"
                        y3="-0.5631"
                        z3="1.8388"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.5936"
                        y3="-0.4890"
                        z3="-2.4421"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.9960"
                        y3="-0.7233"
                        z3="-0.4091"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.8953"
                        y3="1.2029"
                        z3="0.2809"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.2870"
                        y3="0.3918"
                        z3="-1.2496"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.1841"
                        y3="-0.5708"
                        z3="0.2398"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <formula concise="C17H12O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.17949999999985</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/C17H12O4/c1-11(18)20-14-8-7-13-9-15(12-5-3-2-4-6-12)17(19)21-16(13)10-14/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,10,14,8,11,20,9,5,13,6,7,12,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:33OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1s5;s5s6;s6;s5;s7;s1s3s6;s2s11;s10s13;s9;s9;s15;s16;s17s18;s2s4;s20;s8;s10;s11;s14;s15;s16;s17;s18;s19;s21;s21;s21;/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-14925.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=000226508.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000226508</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 13 14 15 15 16 16 17 17 18 18 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">7 12 13 20 12 20 7 8 10 8 9 12 11 22 15 16 14 23 13 24 14 25 17 26 18 27 19 28 19 29 30 21 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4071 1.3925 1.3612 1.4045 1.2269 1.2238 1.3896 1.4537 1.397 1.3419 1.4748 1.4887 1.3934 1.0863 1.3948 1.3946 1.3978 1.0872 1.3931 1.0862 1.3965 1.0869 1.3949 1.0873 1.3948 1.0874 1.3948 1.086 1.395 1.0861 1.086 1.5 1.0928 1.0936 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">7 13 7 7 8 8 8 9 1 1 5 5 5 6 6 6 15 5 5 14 7 7 13 1 1 3 2 2 11 10 10 13 9 9 17 9 9 18 15 15 19 16 16 19 17 17 18 2 2 4 20 20 20 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">12 20 8 10 10 9 12 12 5 11 11 6 22 22 15 16 16 14 23 23 13 24 24 3 6 6 11 14 14 13 25 25 17 26 26 18 27 27 19 28 28 19 29 29 18 30 30 4 21 21 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">122.0621 114.1096 118.8658 118.8641 122.2699 119.0066 120.6471 120.3408 120.4432 117.7614 121.7953 121.0351 117.5261 121.4387 119.9796 119.9988 120.0216 120.0263 120.8412 119.1325 119.003 120.49 120.507 120.9829 116.9409 122.075 120.001 119.9799 120.0191 120.2921 119.467 120.2408 119.9907 120.8788 119.1305 119.9964 120.8655 119.138 119.991 120.015 119.9939 119.9925 120.0111 119.9964 120.0078 119.999 119.9932 125.7637 110.0223 124.2139 109.7258 109.3816 109.7219 108.6305 110.67 108.6818</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">12 12 7 7 20 20 13 13 8 8 10 10 7 7 10 10 7 7 8 8 9 9 12 12 8 8 12 12 8 8 9 9 1 1 5 5 6 6 16 16 6 6 15 15 5 5 23 23 7 7 24 24 2 2 11 11 9 9 26 26 9 9 27 27 15 15 28 28 16 16 29 29 2 2 2 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">7 7 12 12 13 13 20 20 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">5 11 3 6 11 14 4 21 1 11 1 11 6 22 6 22 14 23 14 23 5 22 5 22 15 16 15 16 1 3 1 3 13 24 13 24 17 26 17 26 18 27 18 27 13 25 13 25 2 14 2 14 10 25 10 25 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 30 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-0.4535 179.4609 -178.7759 0.8317 -90.017 90.006 -0.1104 -179.9956 -0.2574 179.8317 179.9122 0.0013 0.5537 -179.2794 -179.622 0.5449 -0.0238 179.952 -179.8481 0.1277 -179.3042 0.5223 -0.1537 179.6728 89.9988 -90.0285 -89.1544 90.8183 -0.5268 179.0763 178.6124 -1.7846 -179.8967 0.1038 0.0164 -179.9831 179.972 0.0312 -0.0006 -179.9415 -179.9635 -0.0382 0.0092 179.9344 0.0285 179.9631 -179.9477 -0.0131 -179.9887 -0.0117 0.0109 179.9878 179.9665 0.0324 -0.0105 -179.9446 -0.0056 -179.9907 179.9363 -0.0488 -0.0116 179.9745 -179.9381 0.0479 0.0032 -179.9937 179.9883 -0.0086 0.0054 -179.9978 -179.9806 0.0162 -60.5767 -179.6486 61.2191 119.5359 0.464 -118.6683</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">179</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 11325 NPrTT= 59130 LenC2= 9356 LenP2D= 30293.</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= 234 RedAO= T EigKep= 4.14D-04 NBF= 234</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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 33 out of a maximum of 179</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="93">0.00046 0.00320 0.00733 0.00925 0.01650 0.01738 0.01770 0.01893 0.01946 0.02047 0.02110 0.02113 0.02136 0.02141 0.02154 0.02155 0.02157 0.02158 0.02164 0.02166 0.02173 0.02184 0.02198 0.02294 0.02446 0.02914 0.03627 0.04994 0.07140 0.07219 0.12032 0.14577 0.15602 0.15934 0.15985 0.15999 0.16007 0.16021 0.16033 0.16112 0.16192 0.16314 0.16427 0.21562 0.21966 0.21998 0.22656 0.23181 0.23580 0.23928 0.24543 0.24740 0.24914 0.25264 0.25985 0.26869 0.28426 0.32112 0.32692 0.34409 0.34436 0.34490 0.34901 0.35045 0.35113 0.35164 0.35236 0.35243 0.35267 0.35276 0.35436 0.35925 0.37605 0.39721 0.40070 0.41203 0.42238 0.42424 0.43487 0.44380 0.45567 0.45958 0.46254 0.46478 0.46521 0.46649 0.46996 0.47420 0.54672 0.56029 0.74051 0.92587 0.98227</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.21229793D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00065023 0.00000069</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000067 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="169">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="169">2.63545 2.75233 2.68949 2.68457 2.35301 2.35319 2.69434 2.72307 2.68891 2.62604 2.81415 2.80025 2.65409 2.07084 2.69032 2.69338 2.65299 2.07090 2.66369 2.06389 2.69266 2.05840 2.66650 2.06416 2.66353 2.07178 2.67105 2.07023 2.67341 2.07044 2.07033 2.85432 2.08570 2.07709 2.08568 2.14099 2.18969 2.06034 2.05576 2.16706 2.11929 2.08115 2.08275 2.10198 2.05290 2.12829 2.14942 2.05749 2.07609 2.13028 2.08918 2.06345 2.12519 2.07656 2.08144 2.06705 2.10798 2.10815 2.01456 2.03209 2.23653 1.96808 2.19078 2.12433 2.06574 2.11542 2.10202 2.10436 2.08786 2.09095 2.11276 2.09051 2.07922 2.10528 2.08359 2.09431 2.09698 2.08957 2.09652 2.08337 2.10062 2.09913 2.17421 1.89349 2.21548 1.92222 1.91234 1.92228 1.91777 1.87109 1.91783 -0.00274 -3.13763 3.13265 -0.01425 3.13420 -0.00686 -0.00003 -3.14150 0.00438 3.13897 -3.13119 0.00341 0.01276 -3.10747 -3.13527 0.02769 -0.00445 3.13868 -3.13962 0.00351 3.11294 -0.05024 -0.03031 3.08970 2.57590 -0.53982 -0.56403 2.60343 0.03004 -3.11765 -3.11318 0.02231 3.13445 -0.00588 -0.00033 -3.14066 -3.09637 0.05159 0.01972 -3.11551 3.09903 -0.08303 -0.01767 3.08345 0.00239 -3.14027 -3.14074 -0.00022 3.14023 -0.00187 -0.00263 3.13846 -3.14130 0.00135 0.00087 -3.13966 -0.00818 3.13658 3.12704 -0.01138 0.00394 3.12903 -3.09744 0.02766 -0.00596 -3.13509 3.13245 0.00331 0.00806 3.13720 -3.11697 0.01217 -1.03037 3.14133 1.02974 2.11134 -0.00015 -2.11174</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="169">0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="169">0.00005 -0.00001 0.00008 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00006 -0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00000 0.00004 -0.00002 -0.00003 0.00006 -0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00005 0.00009 -0.00001 -0.00009 0.00009 0.00002 -0.00010 0.00030 0.00029 -0.00041 -0.00045 -0.00019 -0.00008 0.00039 0.00051 -0.00002 -0.00001 -0.00002 -0.00001 -0.00010 -0.00006 -0.00010 -0.00006 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00006 -0.00011 -0.00014 -0.00013 -0.00005 -0.00004 0.00032 0.00028 0.00023 0.00019 -0.00001 0.00004 -0.00002 0.00003 0.00004 0.00005 0.00003 0.00004 -0.00004 -0.00009 -0.00003 -0.00008 0.00002 0.00005 0.00000 0.00004 0.00015 0.00004 0.00010 0.00000 -0.00017 -0.00020 -0.00005 -0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00004 0.00196 0.00180 0.00199 0.00208 0.00192 0.00211</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="169">-0.00001 0.00003 -0.00004 -0.00009 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00004 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00005 0.00001 0.00015 0.00003 -0.00021 -0.00024 0.00029 0.00031 -0.00010 -0.00017 -0.00003 0.00010 -0.00006 0.00007 0.00000 -0.00007 0.00004 -0.00003 -0.00001 0.00000 -0.00005 -0.00004 -0.00010 -0.00003 -0.00009 -0.00003 0.00010 0.00004 0.00010 0.00003 0.00020 0.00017 0.00021 0.00018 0.00007 0.00007 -0.00005 -0.00006 -0.00008 -0.00007 -0.00002 -0.00001 0.00006 0.00007 0.00000 0.00001 -0.00006 0.00000 -0.00007 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00005 -0.00001 0.00008 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00036 0.00030 0.00030 0.00029 0.00023 0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="169">0.00004 0.00002 0.00004 -0.00012 0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00003 -0.00006 0.00010 -0.00002 -0.00009 0.00014 -0.00003 -0.00010 0.00045 0.00032 -0.00062 -0.00068 0.00010 0.00024 0.00028 0.00034 -0.00005 0.00009 -0.00008 0.00006 -0.00009 -0.00012 -0.00006 -0.00009 0.00000 0.00002 -0.00003 -0.00001 -0.00007 -0.00005 -0.00016 -0.00013 -0.00004 -0.00009 0.00005 0.00000 0.00052 0.00045 0.00044 0.00037 0.00006 0.00010 -0.00007 -0.00003 -0.00004 -0.00002 0.00002 0.00003 0.00002 -0.00003 -0.00003 -0.00008 -0.00004 0.00005 -0.00006 0.00003 0.00016 0.00002 0.00011 -0.00002 -0.00012 -0.00021 0.00003 -0.00006 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00006 0.00004 -0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00232 0.00209 0.00229 0.00238 0.00215 0.00235</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="169">2.63550 2.75235 2.68954 2.68445 2.35302 2.35323 2.69435 2.72306 2.68890 2.62605 2.81416 2.80024 2.65408 2.07084 2.69033 2.69339 2.65301 2.07090 2.66369 2.06388 2.69261 2.05839 2.66649 2.06416 2.66353 2.07178 2.67105 2.07023 2.67339 2.07044 2.07033 2.85432 2.08567 2.07708 2.08571 2.14096 2.18968 2.06035 2.05576 2.16706 2.11928 2.08113 2.08278 2.10198 2.05289 2.12830 2.14943 2.05749 2.07607 2.13033 2.08914 2.06344 2.12518 2.07656 2.08144 2.06702 2.10803 2.10814 2.01453 2.03211 2.23653 1.96807 2.19074 2.12437 2.06573 2.11539 2.10206 2.10435 2.08784 2.09098 2.11277 2.09049 2.07923 2.10529 2.08360 2.09428 2.09697 2.08957 2.09653 2.08337 2.10061 2.09914 2.17424 1.89352 2.21542 1.92232 1.91232 1.92218 1.91791 1.87106 1.91773 -0.00228 -3.13731 3.13204 -0.01493 3.13430 -0.00662 0.00026 -3.14116 0.00433 3.13906 -3.13127 0.00346 0.01267 -3.10759 -3.13533 0.02760 -0.00445 3.13870 -3.13965 0.00350 3.11286 -0.05028 -0.03047 3.08957 2.57586 -0.53991 -0.56398 2.60343 0.03056 -3.11720 -3.11274 0.02268 3.13451 -0.00577 -0.00040 -3.14069 -3.09640 0.05157 0.01973 -3.11548 3.09905 -0.08306 -0.01770 3.08337 0.00235 -3.14022 -3.14080 -0.00019 3.14039 -0.00185 -0.00251 3.13844 -3.14142 0.00114 0.00090 -3.13973 -0.00817 3.13658 3.12704 -0.01140 0.00395 3.12903 -3.09738 0.02771 -0.00599 -3.13512 3.13243 0.00330 0.00808 3.13721 -3.11694 0.01220 -1.02805 -3.13976 1.03203 2.11372 0.00200 -2.10939</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">0.000045 0.000005 0.004581 0.000650</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.263104e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 13 14 15 15 16 16 17 17 18 18 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">7 12 13 20 12 20 7 8 10 8 9 12 11 22 15 16 14 23 13 24 14 25 17 26 18 27 19 28 19 29 30 21 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.3946 1.4565 1.4232 1.4206 1.2452 1.2453 1.4258 1.441 1.4229 1.3896 1.4892 1.4818 1.4045 1.0958 1.4237 1.4253 1.4039 1.0959 1.4096 1.0922 1.4249 1.0893 1.4111 1.0923 1.4095 1.0963 1.4135 1.0955 1.4147 1.0956 1.0956 1.5104 1.1037 1.0991 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">7 13 7 7 8 8 8 9 1 1 5 5 5 6 6 6 15 5 5 14 7 7 13 1 1 3 2 2 11 10 10 13 9 9 17 9 9 18 15 15 19 16 16 19 17 17 18 2 2 4 20 20 20 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">12 20 8 10 10 9 12 12 5 11 11 6 22 22 15 16 16 14 23 23 13 24 24 3 6 6 11 14 14 13 25 25 17 26 26 18 27 27 19 28 28 19 29 29 18 30 30 4 21 21 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">122.6699 125.4602 118.0488 117.7866 124.1636 121.4261 119.2411 119.3327 120.4346 117.6224 121.9419 123.1524 117.8854 118.9511 122.0558 119.7013 118.2269 121.7642 118.9779 119.2578 118.4332 120.7784 120.7884 115.4257 116.43 128.1435 112.7624 125.5222 121.7153 118.3583 121.2045 120.4371 120.571 119.6256 119.8024 121.052 119.7775 119.1306 120.6237 119.3812 119.9949 120.1478 119.7235 120.1219 119.3683 120.3568 120.271 124.5733 108.4889 126.9378 110.135 109.5689 110.1382 109.8802 107.2056 109.8836</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">12 12 7 7 20 20 13 13 8 8 10 10 7 7 10 10 7 7 8 8 9 9 12 12 8 8 12 12 8 8 9 9 1 1 5 5 6 6 16 16 6 6 15 15 5 5 23 23 7 7 24 24 2 2 11 11 9 9 26 26 9 9 27 27 15 15 28 28 16 16 29 29 2 2 2 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">7 7 12 12 13 13 20 20 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">5 11 3 6 11 14 4 21 1 11 1 11 6 22 6 22 14 23 14 23 5 22 5 22 15 16 15 16 1 3 1 3 13 24 13 24 17 26 17 26 18 27 18 27 13 25 13 25 2 14 2 14 10 25 10 25 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 30 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-0.1568 -179.773 179.4878 -0.8163 179.5767 -0.3929 -0.0016 -179.9949 0.2507 179.85 -179.4041 0.1951 0.7311 -178.0447 -179.6379 1.5862 -0.255 179.8329 -179.8869 0.201 178.3582 -2.8783 -1.7369 177.0266 147.5881 -30.9294 -32.3167 149.1658 1.7209 -178.6283 -178.3722 1.2786 179.5908 -0.3368 -0.0192 -179.9468 -177.4087 2.9558 1.1298 -178.5057 177.5616 -4.7575 -1.0124 176.6685 0.1369 -179.9244 -179.9512 -0.0126 179.922 -0.1072 -0.1504 179.8204 -179.9833 0.0776 0.0497 -179.8895 -0.4688 179.7128 179.1661 -0.6523 0.2255 179.2805 -177.4701 1.5848 -0.3413 -179.6274 179.476 0.1899 0.4617 179.7485 -178.5895 0.6973 -59.0361 -180.0152 58.9995 120.9707 -0.0084</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="0.1753" y3="1.6542" z3="0.2919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.6168"
                                 y3="-0.0805"
                                 z3="0.6657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.9333"
                                 y3="2.4983"
                                 z3="0.0806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.8027"
                                 y3="-0.0115"
                                 z3="-1.6667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.5292"
                                 y3="-0.7469"
                                 z3="0.2486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.7343"
                                 y3="0.1274"
                                 z3="0.0547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.0374" y3="0.5432" z3="0.3404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.9064"
                                 y3="-0.9273"
                                 z3="0.1076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.1846"
                                 y3="-0.1076"
                                 z3="-0.0733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.4152"
                                 y3="-1.8259"
                                 z3="0.2986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.4023"
                                 y3="0.7864"
                                 z3="0.4804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.2022"
                                 y3="1.5150"
                                 z3="0.1428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.2795"
                                 y3="-0.2947"
                                 z3="0.5291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.7873"
                                 y3="-1.5984"
                                 z3="0.4383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.9729"
                                 y3="-0.2391"
                                 z3="1.0698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.7675"
                                 y3="-0.1977"
                                 z3="-1.3370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.3448"
                                 y3="-0.4608"
                                 z3="0.9490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.1393"
                                 y3="-0.4192"
                                 z3="-1.4580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.9279"
                                 y3="-0.5508"
                                 z3="-0.3149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.3039"
                                 y3="0.0521"
                                 z3="-0.5520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.7635"
                                 y3="0.2839"
                                 z3="-0.2955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.2812"
                                 y3="-1.9453"
                                 z3="0.0498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.0525"
                                 y3="-2.8485"
                                 z3="0.2305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.7765"
                                 y3="1.8037"
                                 z3="0.5505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.4684"
                                 y3="-2.4446"
                                 z3="0.4768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.5332"
                                 y3="-0.1703"
                                 z3="2.0618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.1661"
                                 y3="-0.0962"
                                 z3="-2.2373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.9590"
                                 y3="-0.5631"
                                 z3="1.8388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.5936"
                                 y3="-0.4890"
                                 z3="-2.4421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.9960"
                                 y3="-0.7233"
                                 z3="-0.4091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.8953"
                                 y3="1.2029"
                                 z3="0.2809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.2870"
                                 y3="0.3918"
                                 z3="-1.2496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.1841"
                                 y3="-0.5708"
                                 z3="0.2398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C17H12O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.17949999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12O4/c1-11(18)20-14-8-7-13-9-15(12-5-3-2-4-6-12)17(19)21-16(13)10-14/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,10,14,8,11,20,9,5,13,6,7,12,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:33OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1s5;s5s6;s6;s5;s7;s1s3s6;s2s11;s10s13;s9;s9;s15;s16;s17s18;s2s4;s20;s8;s10;s11;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.782869 0.000000 2.281084 7.063736 0.000000 5.293723 2.340814 7.397692 0.000000 2.427427 4.162515 4.077187 4.740463 0.000000 2.456411 6.383809 2.379378 6.761278 2.434221 0.000000 1.407086 3.647866 3.565806 4.302746 1.389623 2.817239 0.000000 2.805028 5.615540 3.576309 6.048194 1.453744 1.341868 2.448453 0.000000 3.811330 7.836370 2.894849 8.145251 3.782147 1.474781 4.291850 2.427927 0.000000 3.694387 3.664891 5.473452 4.316203 1.397046 3.714057 2.399399 2.496756 4.924330 0.000000 2.397527 2.385343 4.678447 3.317921 2.431716 4.210340 1.393448 3.744762 5.685004 2.798487 0.000000 1.392521 6.056386 1.226888 6.454713 2.850462 1.488733 2.449336 2.460400 2.570883 4.246960 3.692865 0.000000 3.672946 1.361217 5.930876 2.687355 2.801306 5.053851 2.400978 4.254363 6.494804 2.423493 1.393065 4.848698 0.000000 4.174133 2.388054 6.260588 3.318300 2.420755 4.854936 2.767343 3.768708 6.176391 1.397831 2.416044 5.069190 1.396474 0.000000 4.625719 8.600663 3.554130 9.195183 4.604469 2.485172 5.123195 3.286772 1.394771 5.669595 6.483997 3.407781 7.272740 6.924362 0.000000 4.650647 8.620965 3.555601 8.578561 4.612741 2.485241 5.142924 3.287108 1.394571 5.673324 6.506752 3.421098 7.290538 6.933906 2.415903 0.000000 5.947816 9.972881 4.598774 10.488828 5.922524 3.765828 6.489290 4.541472 2.415846 6.927057 7.860830 4.659923 8.636113 8.227150 1.394938 2.789784 0.000000 5.967086 9.990311 4.599732 9.952544 5.928892 3.765775 6.504774 4.541664 2.415645 6.930073 7.879505 4.669523 8.651027 8.235135 2.789749 1.394826 2.416115 0.000000 6.517613 10.600635 5.040859 10.828850 6.484607 4.264134 7.081077 5.053288 2.789353 7.478194 8.474246 5.177766 9.249548 8.810192 2.415901 2.415926 1.394829 1.394950 0.000000 5.438881 1.404451 7.665582 1.223847 4.906844 7.064702 4.386408 6.321560 8.503487 4.401408 3.166122 6.704637 2.321043 3.168299 9.421998 9.108728 10.766191 10.493016 11.250468 0.000000 6.754786 2.380129 8.982168 2.410848 6.342325 8.506453 5.767133 7.775401 9.958280 5.780011 4.458093 8.072180 3.626706 4.460009 10.835491 10.593329 12.194847 11.980084 12.718834 1.499985 0.000000 3.890553 6.216367 4.491299 6.610582 2.180191 2.121652 3.413647 1.086342 2.648627 2.710485 4.606058 3.462451 4.873827 4.101703 3.346157 3.340510 4.418727 4.414451 4.865127 6.907627 8.354984 0.000000 4.587762 4.533813 6.125826 5.070694 2.165847 4.080826 3.393514 2.746526 5.055477 1.087152 3.885474 4.912382 3.401556 2.148363 5.724337 5.719807 6.866062 6.862282 7.369048 5.205784 6.534839 2.508900 0.000000 2.618294 2.636320 4.783878 3.509475 3.412779 4.837677 2.158117 4.606330 6.291018 3.884661 1.086204 4.009940 2.157950 3.403967 7.070863 7.098746 8.440514 8.463761 9.058651 3.266705 4.349905 5.547128 4.971674 0.000000 5.261070 2.635047 7.332639 3.506412 3.401934 5.819058 3.854259 4.645146 7.072948 2.151784 3.402344 6.132250 2.158816 1.086938 7.783882 7.790807 9.046045 9.051972 9.617885 3.265119 4.347280 4.794823 2.461782 4.304905 0.000000 4.496034 8.269199 3.688666 9.133135 4.485895 2.711663 4.935857 3.360361 2.164279 5.507862 6.216612 3.457797 6.984091 6.680115 1.087260 3.406976 2.145835 3.876919 3.395301 9.218229 10.572852 3.502895 5.617389 6.781815 7.530410 0.000000 4.541553 8.306695 3.691055 7.989652 4.500928 2.711699 4.972201 3.360882 2.164109 5.514613 6.258750 3.481055 7.016989 6.697642 3.407089 1.087439 3.877135 2.145963 3.395559 8.637310 10.124822 3.493257 5.609080 6.833443 7.543070 4.315381 0.000000 6.703652 10.651601 5.354409 11.331680 6.682758 4.637660 7.240077 5.353360 3.400133 7.638436 8.577747 5.460958 9.334733 8.918016 2.154282 3.875809 1.086025 3.400221 2.153960 11.530278 12.928057 5.195461 7.547901 9.141686 9.709323 2.467494 4.963152 0.000000 6.734112 10.680710 5.355910 10.436106 6.692911 4.637689 7.264840 5.353776 3.399994 7.643430 8.608256 5.475593 9.359364 8.931235 3.875895 2.154238 3.400332 1.086146 2.154195 11.073426 12.565953 5.189140 7.541928 9.179908 9.719269 4.963057 2.467588 4.297105 0.000000 7.587585 11.680133 6.020751 11.886864 7.553924 5.350167 8.167086 6.114885 3.875386 8.512629 9.560254 6.235599 10.327140 9.858846 3.400107 3.400069 2.154020 2.154067 1.086033 12.325145 13.796782 5.861980 8.348887 10.139444 10.641962 4.289772 4.289954 2.480743 2.480869 0.000000 6.735146 2.643246 8.925377 3.105944 6.658077 8.699302 5.895230 8.089148 10.170902 6.261425 4.516672 8.104689 3.921533 4.974708 10.991792 10.875412 12.370703 12.267297 12.956269 2.133218 1.092780 8.764686 7.110182 4.171110 5.008620 10.668219 10.452787 13.068238 12.893792 14.041174 0.000000 7.385537 3.319851 9.550953 2.551151 7.014920 9.118934 6.450467 8.409151 10.549289 6.464762 5.197009 8.675648 4.437918 5.201654 11.513601 11.070552 12.850025 12.454480 13.281406 2.129490 1.093619 8.975775 7.180476 5.057512 5.060368 11.329521 10.510994 13.634756 12.965636 14.351097 1.775878 0.000000 7.353680 2.648172 9.621419 3.101391 6.657235 8.947603 6.247643 8.099430 10.383763 5.904146 4.976494 8.642338 3.925026 4.519648 11.192746 11.070820 12.549438 12.440727 13.123743 2.133097 1.092686 8.578266 6.540988 5.016146 4.168180 10.878447 10.653070 13.240013 13.056374 14.195759 1.797528 1.776373 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0767760 0.1235659 0.1194151</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-10.03606 -9.99488 -9.98851 -9.94087 -9.93818 -9.93753 -9.93338 -9.92979 -9.92750 -9.91988 -9.91581 -9.90692 -9.90661 -9.90591 -9.90572 -9.90520 -1.05817 -1.03826 -0.97935 -0.96069 -0.82278 -0.80052 -0.76978 -0.73117 -0.71720 -0.70053 -0.68456 -0.67334 -0.61837 -0.61281 -0.59320 -0.57325 -0.55417 -0.54585 -0.50039 -0.49447 -0.48117 -0.46630 -0.45748 -0.44100 -0.43439 -0.43240 -0.42304 -0.41834 -0.41085 -0.40764 -0.39259 -0.38107 -0.38083 -0.37612 -0.37470 -0.36810 -0.36036 -0.35157 -0.34956 -0.33260 -0.31952 -0.31901 -0.30651 -0.30190 -0.28890 -0.28814 -0.25046 -0.24189 -0.23298 -0.23112 -0.23019 -0.22316</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.10043 -0.06237 -0.05779 -0.04731 -0.03961 -0.03587 0.02583 0.05126 0.07003 0.08392 0.09168 0.09816 0.10263 0.10927 0.12051 0.12545 0.13138 0.13372 0.13867 0.14163 0.14230 0.14954 0.15047 0.16657 0.17196 0.18040 0.19008 0.19415 0.20122 0.20621 0.21063 0.22279 0.22424 0.23103 0.23459 0.24511 0.25257 0.25967 0.26799 0.27391 0.27599 0.27783 0.28336 0.29186 0.29678 0.30412 0.31466 0.31653 0.33253 0.33381 0.33816 0.34730 0.34989 0.35154 0.36005 0.36561 0.36793 0.37132 0.37743 0.38282 0.39227 0.39779 0.40144 0.40581 0.41546 0.41946 0.42328 0.43260 0.44066 0.44622 0.45565 0.46781 0.47397 0.47922 0.49001 0.50495 0.51627 0.52961 0.53619 0.54770 0.56045 0.56901 0.57377 0.59946 0.61658 0.62285 0.62491 0.62943 0.63834 0.65106 0.66610 0.67033 0.68509 0.69470 0.69696 0.71267 0.72717 0.74628 0.77563 0.78707 0.79410 0.83067 0.85100 0.85387 0.86096 0.86971 0.89407 0.91585 0.91834 0.92364 0.93162 0.94508 0.96669 0.96781 0.98088 0.99495 1.01966 1.02666 1.04026 1.04300 1.05841 1.06666 1.08218 1.10382 1.13015 1.16198 1.16560 1.18910 1.24108 1.25090 1.27102 1.31618 1.32005 1.38606 1.43926 1.50779 1.62618 1.67484 1.75159 1.76736 22.24694 22.35262 22.37920 22.46636 22.50403 22.53182 22.55534 22.56363 22.59446 22.60447 22.64660 22.67630 22.67965 22.69370 22.75756 22.78467 22.79954 41.49908 41.50751 41.53952 41.56666</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="234">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.101618"
                                 y3="1.519401"
                                 z3="0.905248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.629414"
                                 y3="0.295944"
                                 z3="0.144031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.007192"
                                 y3="2.26878"
                                 z3="1.374629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.709774"
                                 y3="-1.562552"
                                 z3="-0.833366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.497058"
                                 y3="-0.613256"
                                 z3="-0.229536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.843022"
                                 y3="0.119073"
                                 z3="0.201068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.987325"
                                 y3="0.57792"
                                 z3="0.381694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.929735"
                                 y3="-0.805245"
                                 z3="-0.291524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.311084"
                                 y3="-0.101992"
                                 z3="0.08448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.450814"
                                 y3="-1.541256"
                                 z3="-0.733358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.361686"
                                 y3="0.846665"
                                 z3="0.488871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.344201"
                                 y3="1.349978"
                                 z3="0.858236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.27239"
                                 y3="-0.09758"
                                 z3="-0.026774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.831607"
                                 y3="-1.303812"
                                 z3="-0.644058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.226504"
                                 y3="0.368398"
                                 z3="1.068117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.829441"
                                 y3="-0.831997"
                                 z3="-1.024486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.605991"
                                 y3="0.094419"
                                 z3="0.954032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.2083"
                                 y3="-1.101765"
                                 z3="-1.136797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.105209"
                                 y3="-0.643231"
                                 z3="-0.143474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.763225"
                                 y3="-0.454949"
                                 z3="-0.266783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.008105"
                                 y3="0.317381"
                                 z3="0.100923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.302898"
                                 y3="-1.736532"
                                 z3="-0.732347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.095516"
                                 y3="-2.464665"
                                 z3="-1.204547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.716357"
                                 y3="1.765073"
                                 z3="0.961687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.553765"
                                 y3="-2.020023"
                                 z3="-1.033942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.85699"
                                 y3="0.951355"
                                 z3="1.914733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.154795"
                                 y3="-1.158758"
                                 z3="-1.824513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.292474"
                                 y3="0.461832"
                                 z3="1.724686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.584737"
                                 y3="-1.654691"
                                 z3="-2.004538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.17788"
                                 y3="-0.848227"
                                 z3="-0.230851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.001519"
                                 y3="1.3053"
                                 z3="-0.391146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.897677"
                                 y3="-0.248787"
                                 z3="-0.209307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.037203"
                                 y3="0.495198"
                                 z3="1.189812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                        </bondArray>
                        <formula concise="C17H12O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.17949999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12O4/c1-11(18)20-14-8-7-13-9-15(12-5-3-2-4-6-12)17(19)21-16(13)10-14/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,10,14,8,11,20,9,5,13,6,7,12,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:33OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1s5;s5s6;s6;s5;s7;s1s3s6;s2s11;s10s13;s9;s9;s15;s16;s17s18;s2s4;s20;s8;s10;s11;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.751551 0.000000 2.286694 7.032140 0.000000 6.631185 2.361459 8.894150 0.000000 2.447923 4.247654 4.141346 5.332746 0.000000 2.497682 6.475104 2.454677 7.806577 2.489518 0.000000 1.394622 3.660712 3.579394 5.325365 1.425785 2.872983 0.000000 2.810681 5.683877 3.658771 6.704490 1.440986 1.389642 2.457943 0.000000 3.866408 7.950687 2.997529 9.184311 3.855120 1.489184 4.361988 2.511329 0.000000 3.724645 3.774734 5.560377 4.260188 1.422910 3.805154 2.439072 2.530601 5.041430 0.000000 2.394546 2.358983 4.679110 4.331551 2.474735 4.276891 1.404486 3.764475 5.765744 2.832967 0.000000 1.456471 6.107795 1.245157 7.816835 2.903062 1.481830 2.501835 2.477643 2.564282 4.324872 3.758105 0.000000 3.679277 1.423219 5.952946 2.955939 2.830106 5.125065 2.417575 4.269512 6.584415 2.429321 1.409564 4.918493 0.000000 4.221814 2.532275 6.344485 2.895968 2.469578 4.958931 2.827448 3.810583 6.301413 1.403903 2.475663 5.170770 1.424895 0.000000 4.481515 8.904295 2.937813 10.299215 4.995957 2.548514 5.262992 3.754298 1.423657 6.254920 6.630876 3.052084 7.592715 7.452836 0.000000 4.970530 8.613357 4.323328 9.569058 4.404360 2.520392 5.212144 2.991028 1.425275 5.335625 6.590767 3.805532 7.209077 6.688565 2.444912 0.000000 5.883005 10.269383 4.225648 11.575270 6.256904 3.837642 6.635748 4.922213 2.461969 7.437823 8.016615 4.443924 8.934455 8.700689 1.411050 2.815832 0.000000 6.263839 10.018719 5.283457 10.932005 5.797661 3.821703 6.596432 4.371330 2.467892 6.685784 7.983975 4.992240 8.611773 8.057525 2.826118 1.409482 2.441430 0.000000 6.655937 10.779464 5.251494 11.870760 6.602896 4.343507 7.216027 5.180126 2.855177 7.632031 8.620207 5.257709 9.394185 8.975168 2.453748 2.447639 1.413459 1.414705 0.000000 6.109460 1.420611 8.395970 1.245254 5.268677 7.642210 4.929154 6.702166 9.087962 4.471537 3.719634 7.418823 2.527761 3.075270 10.112099 9.629928 11.447762 11.024955 11.870568 0.000000 7.056299 2.379178 9.311599 2.468341 6.585516 8.853915 6.032952 8.026431 10.327721 5.918956 4.692532 8.449899 3.760860 4.541630 11.276281 10.956278 12.644877 12.360682 13.150723 1.510440 0.000000 3.905826 6.331771 4.580164 7.015557 2.180461 2.146222 3.441351 1.095843 2.715095 2.760627 4.646876 3.472493 4.910932 4.158025 4.027391 2.699435 4.971203 3.977269 4.960269 7.196478 8.601492 0.000000 4.616475 4.682741 6.219682 4.716244 2.176354 4.157699 3.432956 2.772891 5.163521 1.095874 3.928837 4.975821 3.424766 2.162346 6.443225 5.191650 7.491233 6.449820 7.502929 5.167772 6.663538 2.550596 0.000000 2.626861 2.546898 4.768245 4.822432 3.464210 4.906710 2.176070 4.633687 6.370673 3.925123 1.092163 4.083031 2.180758 3.465510 7.082750 7.316907 8.488381 8.684618 9.210936 3.964977 4.610404 5.593336 5.020994 0.000000 5.310865 2.812178 7.424236 2.213116 3.459699 5.935174 3.916624 4.704109 7.214975 2.177607 3.458021 6.239176 2.188457 1.089256 8.405700 7.478183 9.608539 8.810650 9.797156 2.814196 4.322480 4.874269 2.503957 4.360130 0.000000 4.124599 8.693906 2.334325 10.266195 5.099376 2.772257 5.094806 4.064731 2.181141 6.434149 6.380907 2.754849 7.463094 7.508031 1.092309 3.438039 2.171702 3.918312 3.439972 9.964198 11.033681 4.555783 6.776903 6.691736 8.511349 0.000000 5.022783 8.159978 4.826957 8.928942 4.022133 2.730673 5.004054 2.725054 2.187564 4.748532 6.309123 4.095015 6.757711 6.103402 3.442102 1.096341 3.911409 2.166352 3.434619 9.080360 10.448484 2.226246 4.489420 7.126158 6.809666 4.350587 0.000000 6.532561 11.036921 4.663823 12.437673 7.146506 4.715561 7.403552 5.867671 3.449182 8.367368 8.750418 5.101465 9.739978 9.590480 2.169803 3.911326 1.095518 3.436328 2.178590 12.253420 13.400107 5.980442 8.469191 9.134531 10.522265 2.491452 5.006811 0.000000 7.132765 10.618390 6.293744 11.355444 6.420549 4.691627 7.339663 5.032397 3.456062 7.150366 8.695948 5.933435 9.207868 8.532811 3.921593 2.172186 3.437001 1.095631 2.181170 11.542764 12.919044 4.467584 6.776564 9.455234 9.197159 5.013708 2.486559 4.345995 0.000000 7.738700 11.868524 6.247345 12.921490 7.678535 5.439019 8.311419 6.248588 3.950748 8.671053 9.715657 6.328509 10.479182 10.028366 3.446464 3.441245 2.182514 2.182720 1.095573 12.947129 14.237658 5.962885 8.485873 10.302787 10.825261 4.344000 4.338364 2.514821 2.516834 0.000000 7.023895 2.632887 9.230554 3.176277 6.783434 8.943364 6.107118 8.207868 10.419044 6.247425 4.744768 8.438839 4.000906 4.925403 11.361150 11.057977 12.736759 12.467142 13.253092 2.155763 1.103703 8.850565 7.053731 4.517097 4.833007 11.106285 10.548783 13.487714 13.029905 14.342898 0.000000 8.071384 3.332134 10.341829 2.627231 7.409615 9.756277 6.984675 8.845315 11.213571 6.595995 5.686357 9.439703 4.631356 5.192990 12.206903 11.769874 13.558030 13.166413 14.008595 2.145155 1.099148 9.334748 7.222881 5.680927 4.763073 12.005169 11.206875 14.338957 13.673876 15.087485 1.803150 0.000000 7.016574 2.632643 9.218505 3.176421 6.783562 8.943014 6.104173 8.207168 10.424272 6.249278 4.740813 8.431401 4.000661 4.928139 11.265078 11.169088 12.651742 12.566453 13.258834 2.155799 1.103696 8.844920 7.056727 4.509361 4.837949 10.927810 10.756326 13.340446 13.196184 14.348926 1.776786 1.803181 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1003652 0.1161233 0.1060366</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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 11325 NPrTT= 59130 LenC2= 9190 LenP2D= 29705.</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= 234 RedAO= T EigKep= 4.59D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 218 219 219 219 219 MxSgAt= 33 MxSgA2= 33.</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">-954.276237130266</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.053625428908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.222611701358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.507043433047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.453418004139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.559841743641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052798310594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.669424652093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109582908452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.683245823429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013821171336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.686339254615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003093431186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.686616101109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000276846494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.686710244193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094143084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.686717497375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007253182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.686762539242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045041867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.686762653551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.686762801545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.686762906055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.686762939793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.686762941362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.686762941430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.686762941493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.686762941474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-954.686762941</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.513720781282e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.216332960164e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.816082053337e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384675772.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185692 IEndB=      185692 NGot=   983040000 MDV=   604853049</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   604853049 LenY=   604797852</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">9.07884461e-01 -1.81683521e+00 4.93605093e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023601255 0.006495572 0.002786624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031424553 0.005798376 0.005597081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009760707 0.031958705 0.000184896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022254918 -0.003289654 -0.021602149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023538536 -0.016348122 -0.002976548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005979015 0.014305130 0.001289128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000470639 0.020021744 0.001198900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030494756 -0.017826208 0.002280104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009238921 0.010497316 0.000486425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012716613 -0.007319745 0.001640946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002614060 0.013556153 0.001661424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020430940 -0.031498899 -0.004117255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043881528 -0.005232539 0.002545209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000968690 -0.017375898 0.000283789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001500840 -0.000071052 0.012732283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000781533 0.000377959 -0.013057801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006058604 -0.001714849 0.008573667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004681826 -0.001441392 -0.009515866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012952543 -0.001989012 -0.001246946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036563558 0.005705345 0.005284158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001426566 0.000591506 -0.003558393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003872307 -0.005194908 -0.000644149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003695448 -0.004172701 -0.000549747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000785529 0.005264063 -0.000017614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005092444 -0.002725400 0.000160574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004300072 0.001265640 0.004254177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004879373 0.001388755 -0.003236223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003536790 -0.000615332 0.005473319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002535023 -0.000408798 -0.005929176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006703101 -0.000878534 -0.000587629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002955791 0.003007129 0.007337786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001101824 0.000202638 -0.003957862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003903327 -0.002332988 0.007226868</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043881528</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011644388</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713147562145</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713156558108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008995962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713156416839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000141269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713156609148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713156620407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713156625825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713156625891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713156625888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713156625928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-954.713156626</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.501653056116e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.151858400462e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.784582735027e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384675772.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185692 IEndB=      185692 NGot=   983040000 MDV=   604853049</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   604853049 LenY=   604797852</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="234">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="234">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.501653056116D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9575.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 03:03:42 2018</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.225908 -0.261263 -0.168798 -0.185674 0.425654 0.057567 0.207160 -0.381215 0.319444 -0.406199 -0.493697 0.051253 0.424114 -0.385869 -0.386952 -0.386347 -0.226634 -0.226483 -0.241313 0.226977 -0.750378 0.275175 0.250421 0.283157 0.251547 0.246749 0.248253 0.234384 0.234726 0.235388 0.252204 0.252639 0.249919</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="234">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="234">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="234">1.13239 0.85925 0.95234 0.90265 1.01894 1.18948 1.21407 0.17962 0.37119 0.43081 1.13234 0.85933 0.94800 0.89203 0.98155 1.22162 1.23385 0.15030 0.40459 0.45347 1.13254 0.85912 0.97834 0.86158 1.22286 1.10669 1.04423 0.36173 0.28704 0.34201 1.13254 0.85915 0.97854 0.85691 1.31840 1.04458 1.01383 0.43150 0.24216 0.34117 1.17426 0.81390 0.75124 0.40648 0.92400 0.88684 0.83276 -0.13238 -0.17009 0.12255 1.17433 0.81388 0.74919 0.47860 0.92454 0.86550 0.81767 -0.10151 -0.04679 0.19716 1.17441 0.81379 0.77107 0.34927 0.88770 0.83853 0.81768 -0.04708 0.03685 0.15197 1.17438 0.81384 0.75183 0.59868 0.92078 0.91281 0.77456 0.02920 0.19622 0.22372 1.17435 0.81387 0.75146 0.46851 0.88981 0.82460 0.88672 -0.13005 0.12912 -0.15036 1.17438 0.81399 0.75055 0.58750 0.92144 0.89815 0.79182 0.07287 0.16194 0.21989 1.17427 0.81404 0.74459 0.58275 0.90316 0.91716 0.83212 0.14951 0.19668 0.22515 1.17460 0.81378 0.79490 0.28835 0.76498 0.88347 0.79771 0.14100 0.13379 0.15385 1.17448 0.81399 0.77515 0.33572 0.74554 0.92578 0.84777 -0.08560 -0.05546 0.13580 1.17433 0.81406 0.74793 0.56344 0.94078 0.88659 0.80661 0.06944 0.13069 0.21428 1.17440 0.81398 0.75475 0.57097 0.91478 0.80258 0.88956 0.04250 0.19900 0.20172 1.17438 0.81400 0.75169 0.55783 0.92711 0.79831 0.88598 0.10240 0.22361 0.15759 1.17441 0.81412 0.75538 0.52815 0.92311 0.79837 0.88365 0.05687 0.18569 0.11562 1.17441 0.81413 0.75426 0.52887 0.91289 0.80314 0.89026 -0.00010 0.21994 0.14311 1.17443 0.81415 0.75685 0.53330 0.93674 0.79353 0.86836 0.14440 0.17704 0.03772 1.17472 0.81400 0.81506 0.24163 0.84223 0.82760 0.74152 0.06969 0.07338 0.13666 1.17416 0.81432 0.72739 0.71937 0.87971 0.92884 0.93928 0.15397 0.19921 0.21019 0.51417 0.22406 0.51382 0.24256 0.50521 0.20194 0.50516 0.18740 0.51178 0.21420 0.51736 0.24904 0.51555 0.25416 0.51596 0.25610 0.51561 0.25247 0.50175 0.24175 0.50467 0.24617 0.50176 0.24173</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.250736 -0.277074 -0.196130 -0.218770 0.390448 0.127427 0.205804 -0.396013 0.341979 -0.392508 -0.539444 0.053573 0.386832 -0.348138 -0.364240 -0.392910 -0.235375 -0.240902 -0.236523 0.263516 -0.746442 0.261766 0.243626 0.292854 0.307436 0.274021 0.233595 0.230292 0.227949 0.231916 0.256494 0.249166 0.256511</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">6.67118768e-01 -9.92771734e-01 -5.16431955e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6956 -2.5234 -1.3126</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3114</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.0688 -129.1718 -120.1892</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">17.7903 7.5722 -0.4456</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.0745 -15.0285 -6.0459 17.7903 7.5722 -0.4456</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.1899 7.0082 -17.2607 3.5082 56.8232 29.5288 -16.0299 1.6457 -26.0774 -19.1724</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9171.9937 -937.0694 -519.1934 617.4418 320.0169 146.3345 -257.1348 170.9173 -232.0702 -2201.4466 -1921.5741 -244.0232 -65.2905 106.9097 56.7072</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-954.7131566</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.655E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.143E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.6683388,-11.173351,-4.4949879,13.2266509,5.6297719,-0.331323</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H12O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6671188 -0.9927717 -0.516432</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.10161821"
                        y3="1.51940051"
                        z3="0.90524756">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004785 0.000021582 -0.000012579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000027058 -0.000035129 -0.000013663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000861 0.000011307 0.000003970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003937 -0.000030563 -0.000012478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000013934 -0.000002184 -0.000004214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006744 0.000008558 -0.000006324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011086 -0.000015637 0.000006659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000017734 -0.000001539 0.000003545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007073 0.000003743 0.000008282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002926 -0.000000715 0.000004484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000297 0.000006731 -0.000001363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006201 -0.000021734 -0.000008853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002975 0.000008515 -0.000010088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007384 -0.000000117 0.000010920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009829 0.000003315 0.000001935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008656 -0.000006870 -0.000002261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001409 0.000001310 -0.000007020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003800 -0.000000930 0.000004114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001746 0.000000815 0.000002921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000039028 0.000054903 0.000034835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007965 -0.000007617 -0.000011653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001137 -0.000000261 0.000005750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000763 -0.000002531 0.000004945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000507 0.000000239 -0.000005948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001557 -0.000000888 0.000002637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000168 0.000002802 -0.000005417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000709 -0.000002269 0.000002153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000600 0.000004051 -0.000001381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000083 -0.000003959 0.000003920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000529 -0.000000082 0.000001641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002323 0.000001095 0.000001620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004121 -0.000001417 -0.000000272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001213 0.000005477 -0.000000816</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.62941432"
                        y3="0.29594433"
                        z3="0.14403071"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.00719198"
                        y3="2.26878011"
                        z3="1.37462873"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.70977405"
                        y3="-1.56255171"
                        z3="-0.83336618"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.49705823"
                        y3="-0.61325554"
                        z3="-0.2295359"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8430223"
                        y3="0.11907296"
                        z3="0.20106768"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.98732485"
                        y3="0.57791965"
                        z3="0.38169431"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.92973458"
                        y3="-0.80524459"
                        z3="-0.2915243"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.31108444"
                        y3="-0.10199172"
                        z3="0.08448045"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.45081372"
                        y3="-1.5412561"
                        z3="-0.73335839"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.36168614"
                        y3="0.84666549"
                        z3="0.48887139"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3442011"
                        y3="1.34997822"
                        z3="0.85823591"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.27238952"
                        y3="-0.0975802"
                        z3="-0.02677361"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.83160704"
                        y3="-1.30381228"
                        z3="-0.64405806"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.22650402"
                        y3="0.36839844"
                        z3="1.06811653"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.82944109"
                        y3="-0.83199715"
                        z3="-1.02448577"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.60599066"
                        y3="0.09441883"
                        z3="0.95403225"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.20829964"
                        y3="-1.10176458"
                        z3="-1.13679684"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.10520932"
                        y3="-0.64323134"
                        z3="-0.1434736"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.76322483"
                        y3="-0.45494936"
                        z3="-0.26678302"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.00810509"
                        y3="0.31738077"
                        z3="0.10092303"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.30289797"
                        y3="-1.73653208"
                        z3="-0.73234715"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.09551606"
                        y3="-2.46466508"
                        z3="-1.20454708"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.7163573"
                        y3="1.76507326"
                        z3="0.96168722"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.55376512"
                        y3="-2.02002258"
                        z3="-1.03394158"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.85699014"
                        y3="0.95135528"
                        z3="1.91473259"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.15479489"
                        y3="-1.15875768"
                        z3="-1.82451253"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.29247405"
                        y3="0.46183188"
                        z3="1.72468624"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.58473684"
                        y3="-1.65469095"
                        z3="-2.00453776"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.17788019"
                        y3="-0.84822732"
                        z3="-0.23085089"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.00151898"
                        y3="1.30529978"
                        z3="-0.39114644"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.89767653"
                        y3="-0.24878736"
                        z3="-0.20930727"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.03720325"
                        y3="0.49519811"
                        z3="1.18981176"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.17949999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H12O4/c1-11(18)20-14-8-7-13-9-15(12-5-3-2-4-6-12)17(19)21-16(13)10-14/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,10,14,8,11,20,9,5,13,6,7,12,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:33OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1s5;s5s6;s6;s5;s7;s1s3s6;s2s11;s10s13;s9;s9;s15;s16;s17s18;s2s4;s20;s8;s10;s11;s14;s15;s16;s17;s18;s19;s21;s21;s21;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226508</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H12O4)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.10162"
                        y3="1.5194"
                        z3="0.90525"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.62941"
                        y3="0.29594"
                        z3="0.14403"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.00719"
                        y3="2.26878"
                        z3="1.37463"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.70977"
                        y3="-1.56255"
                        z3="-0.83337"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.49706"
                        y3="-0.61326"
                        z3="-0.22954"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.84302"
                        y3="0.11907"
                        z3="0.20107"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.98733"
                        y3="0.57792"
                        z3="0.38169"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.92974"
                        y3="-0.80525"
                        z3="-0.29152"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.31108"
                        y3="-0.10199"
                        z3="0.08448"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.45081"
                        y3="-1.54126"
                        z3="-0.73336"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.36169"
                        y3="0.84667"
                        z3="0.48887"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3442"
                        y3="1.34998"
                        z3="0.85824"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.27239"
                        y3="-0.09758"
                        z3="-0.02677"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.83161"
                        y3="-1.30381"
                        z3="-0.64406"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.2265"
                        y3="0.3684"
                        z3="1.06812"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.82944"
                        y3="-0.8320"
                        z3="-1.02449"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.60599"
                        y3="0.09442"
                        z3="0.95403"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.2083"
                        y3="-1.10177"
                        z3="-1.1368"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.10521"
                        y3="-0.64323"
                        z3="-0.14347"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.76323"
                        y3="-0.45495"
                        z3="-0.26678"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.0081"
                        y3="0.31738"
                        z3="0.10092"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.3029"
                        y3="-1.73653"
                        z3="-0.73235"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.09552"
                        y3="-2.46467"
                        z3="-1.20455"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.71636"
                        y3="1.76507"
                        z3="0.96169"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.55377"
                        y3="-2.02002"
                        z3="-1.03394"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.85699"
                        y3="0.95136"
                        z3="1.91473"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.1548"
                        y3="-1.15876"
                        z3="-1.82451"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.29247"
                        y3="0.46183"
                        z3="1.72469"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.58474"
                        y3="-1.65469"
                        z3="-2.00454"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.17788"
                        y3="-0.84823"
                        z3="-0.23085"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.00152"
                        y3="1.3053"
                        z3="-0.39115"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.89768"
                        y3="-0.24879"
                        z3="-0.20931"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.0372"
                        y3="0.4952"
                        z3="1.18981"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <formula concise="C17H12O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.17949999999985</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/C17H12O4/c1-11(18)20-14-8-7-13-9-15(12-5-3-2-4-6-12)17(19)21-16(13)10-14/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,10,14,8,11,20,9,5,13,6,7,12,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:33OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1s5;s5s6;s6;s5;s7;s1s3s6;s2s11;s10s13;s9;s9;s15;s16;s17s18;s2s4;s20;s8;s10;s11;s14;s15;s16;s17;s18;s19;s21;s21;s21;/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-16383.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=000226508-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000226508</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000083 0.000029 0.028197 0.006696</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">-9.027490e-07</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">1462.3971798545</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.101618"
                                 y3="1.519401"
                                 z3="0.905248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.629414"
                                 y3="0.295944"
                                 z3="0.144031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.007192"
                                 y3="2.26878"
                                 z3="1.374629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.709774"
                                 y3="-1.562552"
                                 z3="-0.833366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.497058"
                                 y3="-0.613256"
                                 z3="-0.229536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.843022"
                                 y3="0.119073"
                                 z3="0.201068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.987325"
                                 y3="0.57792"
                                 z3="0.381694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.929735"
                                 y3="-0.805245"
                                 z3="-0.291524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.311084"
                                 y3="-0.101992"
                                 z3="0.08448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.450814"
                                 y3="-1.541256"
                                 z3="-0.733358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.361686"
                                 y3="0.846665"
                                 z3="0.488871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.344201"
                                 y3="1.349978"
                                 z3="0.858236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.27239"
                                 y3="-0.09758"
                                 z3="-0.026774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.831607"
                                 y3="-1.303812"
                                 z3="-0.644058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.226504"
                                 y3="0.368398"
                                 z3="1.068117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.829441"
                                 y3="-0.831997"
                                 z3="-1.024486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.605991"
                                 y3="0.094419"
                                 z3="0.954032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.2083"
                                 y3="-1.101765"
                                 z3="-1.136797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.105209"
                                 y3="-0.643231"
                                 z3="-0.143474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.763225"
                                 y3="-0.454949"
                                 z3="-0.266783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.008105"
                                 y3="0.317381"
                                 z3="0.100923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.302898"
                                 y3="-1.736532"
                                 z3="-0.732347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.095516"
                                 y3="-2.464665"
                                 z3="-1.204547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.716357"
                                 y3="1.765073"
                                 z3="0.961687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.553765"
                                 y3="-2.020023"
                                 z3="-1.033942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.85699"
                                 y3="0.951355"
                                 z3="1.914733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.154795"
                                 y3="-1.158758"
                                 z3="-1.824513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.292474"
                                 y3="0.461832"
                                 z3="1.724686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.584737"
                                 y3="-1.654691"
                                 z3="-2.004538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.17788"
                                 y3="-0.848227"
                                 z3="-0.230851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.001519"
                                 y3="1.3053"
                                 z3="-0.391146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.897677"
                                 y3="-0.248787"
                                 z3="-0.209307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.037203"
                                 y3="0.495198"
                                 z3="1.189812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                        </bondArray>
                        <formula concise="C17H12O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.17949999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12O4/c1-11(18)20-14-8-7-13-9-15(12-5-3-2-4-6-12)17(19)21-16(13)10-14/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,10,14,8,11,20,9,5,13,6,7,12,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:33OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1s5;s5s6;s6;s5;s7;s1s3s6;s2s11;s10s13;s9;s9;s15;s16;s17s18;s2s4;s20;s8;s10;s11;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.751551 0.000000 2.286693 7.032140 0.000000 6.631186 2.361459 8.894150 0.000000 2.447924 4.247654 4.141346 5.332746 0.000000 2.497681 6.475103 2.454677 7.806577 2.489518 0.000000 1.394623 3.660711 3.579394 5.325365 1.425785 2.872983 0.000000 2.810682 5.683877 3.658772 6.704490 1.440986 1.389642 2.457944 0.000000 3.866408 7.950686 2.997529 9.184310 3.855119 1.489184 4.361988 2.511328 0.000000 3.724645 3.774734 5.560377 4.260187 1.422909 3.805154 2.439072 2.530601 5.041430 0.000000 2.394546 2.358983 4.679110 4.331551 2.474735 4.276890 1.404485 3.764475 5.765744 2.832966 0.000000 1.456471 6.107794 1.245157 7.816835 2.903062 1.481830 2.501835 2.477643 2.564282 4.324872 3.758105 0.000000 3.679278 1.423218 5.952947 2.955939 2.830106 5.125065 2.417575 4.269512 6.584415 2.429321 1.409564 4.918494 0.000000 4.221815 2.532274 6.344485 2.895968 2.469578 4.958931 2.827447 3.810583 6.301412 1.403903 2.475663 5.170770 1.424895 0.000000 4.481515 8.904295 2.937813 10.299215 4.995957 2.548514 5.262992 3.754297 1.423658 6.254920 6.630876 3.052085 7.592716 7.452836 0.000000 4.970530 8.613357 4.323328 9.569057 4.404360 2.520392 5.212144 2.991027 1.425274 5.335625 6.590767 3.805532 7.209078 6.688565 2.444912 0.000000 5.883006 10.269383 4.225648 11.575270 6.256904 3.837642 6.635749 4.922212 2.461970 7.437823 8.016616 4.443924 8.934455 8.700690 1.411051 2.815832 0.000000 6.263840 10.018719 5.283458 10.932005 5.797661 3.821704 6.596433 4.371330 2.467892 6.685785 7.983975 4.992240 8.611773 8.057526 2.826119 1.409482 2.441430 0.000000 6.655937 10.779464 5.251494 11.870759 6.602896 4.343507 7.216027 5.180125 2.855177 7.632031 8.620207 5.257709 9.394185 8.975168 2.453748 2.447639 1.413459 1.414705 0.000000 6.109461 1.420611 8.395970 1.245254 5.268678 7.642210 4.929154 6.702166 9.087962 4.471537 3.719634 7.418823 2.527761 3.075271 10.112099 9.629928 11.447763 11.024956 11.870568 0.000000 7.056299 2.379178 9.311598 2.468341 6.585516 8.853915 6.032952 8.026432 10.327720 5.918956 4.692532 8.449899 3.760860 4.541630 11.276281 10.956278 12.644877 12.360683 13.150723 1.510440 0.000000 3.905827 6.331771 4.580164 7.015557 2.180461 2.146222 3.441351 1.095843 2.715095 2.760627 4.646876 3.472493 4.910932 4.158025 4.027390 2.699435 4.971204 3.977270 4.960269 7.196478 8.601492 0.000000 4.616476 4.682741 6.219682 4.716244 2.176353 4.157699 3.432956 2.772892 5.163520 1.095874 3.928837 4.975821 3.424766 2.162346 6.443225 5.191650 7.491233 6.449820 7.502929 5.167772 6.663538 2.550596 0.000000 2.626861 2.546898 4.768245 4.822432 3.464210 4.906709 2.176069 4.633687 6.370673 3.925123 1.092163 4.083030 2.180758 3.465509 7.082750 7.316907 8.488381 8.684618 9.210936 3.964977 4.610404 5.593335 5.020994 0.000000 5.310866 2.812178 7.424237 2.213117 3.459699 5.935174 3.916624 4.704109 7.214975 2.177607 3.458021 6.239176 2.188458 1.089257 8.405700 7.478183 9.608540 8.810650 9.797156 2.814197 4.322481 4.874269 2.503957 4.360131 0.000000 4.124599 8.693906 2.334325 10.266195 5.099376 2.772257 5.094806 4.064731 2.181142 6.434149 6.380907 2.754849 7.463094 7.508030 1.092309 3.438039 2.171702 3.918313 3.439972 9.964198 11.033681 4.555783 6.776903 6.691736 8.511349 0.000000 5.022784 8.159978 4.826958 8.928942 4.022133 2.730674 5.004054 2.725054 2.187564 4.748532 6.309123 4.095015 6.757712 6.103403 3.442103 1.096341 3.911410 2.166353 3.434618 9.080361 10.448484 2.226246 4.489420 7.126158 6.809666 4.350588 0.000000 6.532560 11.036921 4.663823 12.437673 7.146506 4.715561 7.403552 5.867670 3.449182 8.367368 8.750418 5.101465 9.739978 9.590480 2.169803 3.911326 1.095518 3.436329 2.178590 12.253421 13.400107 5.980442 8.469190 9.134530 10.522265 2.491452 5.006811 0.000000 7.132766 10.618390 6.293745 11.355444 6.420549 4.691627 7.339663 5.032397 3.456063 7.150367 8.695948 5.933435 9.207869 8.532811 3.921593 2.172186 3.437001 1.095631 2.181170 11.542765 12.919044 4.467585 6.776564 9.455233 9.197160 5.013708 2.486559 4.345995 0.000000 7.738700 11.868524 6.247344 12.921490 7.678534 5.439020 8.311419 6.248587 3.950748 8.671053 9.715656 6.328509 10.479182 10.028366 3.446464 3.441244 2.182513 2.182720 1.095573 12.947129 14.237657 5.962885 8.485873 10.302786 10.825261 4.344000 4.338364 2.514821 2.516834 0.000000 7.023896 2.632887 9.230554 3.176278 6.783435 8.943364 6.107118 8.207869 10.419044 6.247425 4.744768 8.438838 4.000905 4.925403 11.361150 11.057977 12.736760 12.467142 13.253091 2.155763 1.103703 8.850565 7.053732 4.517097 4.833008 11.106285 10.548784 13.487714 13.029905 14.342898 0.000000 8.071385 3.332135 10.341829 2.627232 7.409616 9.756277 6.984675 8.845316 11.213571 6.595995 5.686358 9.439704 4.631356 5.192991 12.206904 11.769875 13.558031 13.166413 14.008595 2.145155 1.099148 9.334749 7.222881 5.680927 4.763074 12.005169 11.206876 14.338957 13.673877 15.087485 1.803150 0.000000 7.016574 2.632643 9.218505 3.176421 6.783562 8.943013 6.104172 8.207168 10.424272 6.249278 4.740813 8.431401 4.000660 4.928139 11.265078 11.169087 12.651742 12.566453 13.258833 2.155799 1.103696 8.844919 7.056726 4.509361 4.837950 10.927810 10.756326 13.340446 13.196184 14.348925 1.776786 1.803181 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H12O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.095754"
                                 y3="1.77447"
                                 z3="0.185106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.478938"
                                 y3="0.496402"
                                 z3="0.058729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.233886"
                                 y3="2.582659"
                                 z3="0.24983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.629045"
                                 y3="-1.550617"
                                 z3="-0.193177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.380782"
                                 y3="-0.611919"
                                 z3="-0.080213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.986831"
                                 y3="0.1522"
                                 z3="0.010523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.825957"
                                 y3="0.733564"
                                 z3="0.075864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.038925"
                                 y3="-0.856163"
                                 z3="-0.115108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.445394"
                                 y3="-0.148188"
                                 z3="0.005085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.369568"
                                 y3="-1.628189"
                                 z3="-0.199238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.190201"
                                 y3="1.064778"
                                 z3="0.117293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.53543"
                                 y3="1.556615"
                                 z3="0.150787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.136691"
                                 y3="0.02691"
                                 z3="-0.000424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.741473"
                                 y3="-1.332663"
                                 z3="-0.160702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.40193"
                                 y3="0.760149"
                                 z3="-0.530419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.912073"
                                 y3="-1.392481"
                                 z3="0.520207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.770961"
                                 y3="0.420549"
                                 z3="-0.568997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.280623"
                                 y3="-1.727581"
                                 z3="0.482519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.218729"
                                 y3="-0.822959"
                                 z3="-0.067939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.640926"
                                 y3="-0.314818"
                                 z3="-0.040479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.856808"
                                 y3="0.574445"
                                 z3="0.070292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.378047"
                                 y3="-1.886945"
                                 z3="-0.267933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.049121"
                                 y3="-2.668856"
                                 z3="-0.32279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.510073"
                                 y3="2.102199"
                                 z3="0.2367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.490711"
                                 y3="-2.11808"
                                 z3="-0.251487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.072383"
                                 y3="1.730361"
                                 z3="-0.908871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.205099"
                                 y3="-2.087578"
                                 z3="0.988172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.489657"
                                 y3="1.132368"
                                 z3="-0.98965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.617027"
                                 y3="-2.685053"
                                 z3="0.895419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.283482"
                                 y3="-1.079624"
                                 z3="-0.09452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.845619"
                                 y3="1.115228"
                                 z3="1.032368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.767614"
                                 y3="-0.036245"
                                 z3="-0.00464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.846765"
                                 y3="1.333406"
                                 z3="-0.730971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                        </bondArray>
                        <formula concise="C17H12O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.17949999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12O4/c1-11(18)20-14-8-7-13-9-15(12-5-3-2-4-6-12)17(19)21-16(13)10-14/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,10,14,8,11,20,9,5,13,6,7,12,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:33OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1s5;s5s6;s6;s5;s7;s1s3s6;s2s11;s10s13;s9;s9;s15;s16;s17s18;s2s4;s20;s8;s10;s11;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1003651 0.1161233 0.1060366</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= 11325 NPrTT= 59130 LenC2= 9190 LenP2D= 29705.</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= 234 RedAO= T EigKep= 4.59D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33.</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">-954.322228889301</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.404005544785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081776655484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.437282112727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033276567942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.014878843911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.422403268816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.688715140888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.673836296977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.696271103702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007555962814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.711400895899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015129792197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.712985500328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001584604429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713034215933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048715605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713053770814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019554881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713146257943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092487129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713144054332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002203612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713146765341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002711009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713146729886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713146814019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713146817697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713146817986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713146818003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.713146818029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-954.713146818</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.501653237194e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.151858364352e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.784582713960e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384676156.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      186076 IEndB=      186076 NGot=   939524096 MDV=   561336761</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561336761 LenY=   561281564</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523528 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=384500118.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.38D+03 3.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 3.26D+02 3.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.47D+00 9.31D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.23D-03 2.19D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 3.00D-07 6.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 4.04D-11 5.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 4.92D-15 7.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 502 with 102 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 233.80 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">425.861 11.995 187.248 -2.082 -5.803 88.301</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">765.477 88.312 453.765 -2.184 -12.060 143.146</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">PT2368.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 03:13:47 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.83694 -18.82908 -18.78739 -18.76461 -10.05867 -10.04043 -10.00017 -9.99646 -9.94989 -9.94558 -9.94530 -9.93720 -9.93123 -9.93078 -9.92803 -9.92430 -9.91586 -9.91415 -9.91367 -9.91098 -9.90892 -1.03516 -1.02240 -0.96684 -0.95513 -0.81264 -0.79310 -0.76475 -0.72886 -0.70952 -0.69913 -0.68152 -0.67172 -0.62186 -0.60402 -0.58403 -0.57516 -0.55129 -0.54171 -0.49273 -0.48806 -0.47493 -0.46115 -0.44785 -0.44196 -0.42857 -0.42595 -0.42313 -0.41435 -0.40647 -0.40237 -0.39450 -0.38165 -0.38051 -0.37792 -0.37667 -0.36959 -0.35714 -0.35368 -0.33848 -0.32951 -0.32683 -0.31769 -0.31443 -0.30809 -0.30580 -0.27973 -0.25029 -0.24652 -0.23849 -0.23382 -0.23054 -0.20735</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.11394 -0.07376 -0.06077 -0.05083 -0.04304 -0.03207 0.02991 0.03538 0.06250 0.08332 0.08449 0.08873 0.09929 0.10604 0.11029 0.12023 0.12715 0.13099 0.13436 0.13886 0.14357 0.15742 0.15943 0.15974 0.16681 0.17357 0.18299 0.19377 0.20435 0.20560 0.21273 0.21951 0.22673 0.23072 0.23702 0.24730 0.25066 0.25499 0.25594 0.26471 0.27153 0.27693 0.28601 0.29335 0.29480 0.30151 0.30499 0.31982 0.32548 0.33318 0.33560 0.33841 0.34302 0.34621 0.35342 0.35720 0.36456 0.36959 0.37520 0.38380 0.38554 0.38949 0.39479 0.40093 0.40232 0.40458 0.41137 0.41643 0.42784 0.43282 0.43895 0.45274 0.46965 0.47527 0.48514 0.49259 0.49766 0.51549 0.52284 0.52745 0.53914 0.54822 0.56732 0.57831 0.59752 0.60920 0.61206 0.62199 0.63033 0.64811 0.65672 0.66832 0.67472 0.68051 0.69730 0.71712 0.74232 0.75925 0.76726 0.78834 0.80496 0.83661 0.84258 0.85225 0.86862 0.87866 0.89644 0.90974 0.92693 0.93030 0.94162 0.94756 0.96111 0.98461 1.00407 1.01257 1.02018 1.03675 1.04132 1.05125 1.07301 1.07892 1.10297 1.11391 1.13267 1.17379 1.18302 1.21810 1.25210 1.26953 1.28784 1.31455 1.34602 1.37318 1.42107 1.48240 1.63344 1.64942 1.71687 1.75085 22.23519 22.35076 22.38582 22.46210 22.50405 22.53628 22.54906 22.55597 22.58917 22.59416 22.62491 22.67377 22.68660 22.70087 22.73620 22.76258 22.77445 41.48397 41.49649 41.52129 41.55570</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.250692 -0.277083 -0.196163 -0.218734 0.390544 0.127334 0.205657 -0.395974 0.342051 -0.392505 -0.539362 0.053670 0.387119 -0.348290 -0.364254 -0.392923 -0.235458 -0.240918 -0.236518 0.263379 -0.746420 0.261734 0.243623 0.292842 0.307392 0.274008 0.233594 0.230328 0.227940 0.231917 0.256491 0.249161 0.256510</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O 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="21">-0.250692 -0.277083 -0.196163 -0.218734 0.390544 0.127334 0.205657 -0.134240 0.342051 -0.148882 -0.246520 0.053670 0.387119 -0.040898 -0.090246 -0.159329 -0.005129 -0.012979 -0.004601 0.263379 0.015741</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.04144345e-01 -1.08714590e+00 -1.40637367e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.25861107e+02 1.19953281e+01 1.87247595e+02 -2.08162875e+00 -5.80301096e+00 8.83010809e+01</array>
                  </module>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000005114 0.000006661 0.000000647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000007073 0.000007843 0.000006352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000009703 -0.000003317 0.000006230</array>
                     </property>
                     <property dictRef="cc:force">
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                        id="a2"
                        x3="4.629414"
                        y3="0.295944"
                        z3="0.144031"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.007192"
                        y3="2.26878"
                        z3="1.374629"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.709774"
                        y3="-1.562552"
                        z3="-0.833366"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.497058"
                        y3="-0.613256"
                        z3="-0.229536"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.843022"
                        y3="0.119073"
                        z3="0.201068"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.987325"
                        y3="0.57792"
                        z3="0.381694"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.929735"
                        y3="-0.805245"
                        z3="-0.291524"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.311084"
                        y3="-0.101992"
                        z3="0.08448"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.450814"
                        y3="-1.541256"
                        z3="-0.733358"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.361686"
                        y3="0.846665"
                        z3="0.488871"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.344201"
                        y3="1.349978"
                        z3="0.858236"/>
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                        id="a13"
                        x3="3.27239"
                        y3="-0.09758"
                        z3="-0.026774"/>
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                        id="a14"
                        x3="2.831607"
                        y3="-1.303812"
                        z3="-0.644058"/>
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                        id="a15"
                        x3="-4.226504"
                        y3="0.368398"
                        z3="1.068117"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.829441"
                        y3="-0.831997"
                        z3="-1.024486"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.605991"
                        y3="0.094419"
                        z3="0.954032"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.2083"
                        y3="-1.101765"
                        z3="-1.136797"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.105209"
                        y3="-0.643231"
                        z3="-0.143474"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.763225"
                        y3="-0.454949"
                        z3="-0.266783"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.008105"
                        y3="0.317381"
                        z3="0.100923"/>
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                        id="a22"
                        x3="-1.302898"
                        y3="-1.736532"
                        z3="-0.732347"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.095516"
                        y3="-2.464665"
                        z3="-1.204547"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.716357"
                        y3="1.765073"
                        z3="0.961687"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.553765"
                        y3="-2.020023"
                        z3="-1.033942"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.85699"
                        y3="0.951355"
                        z3="1.914733"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.154795"
                        y3="-1.158758"
                        z3="-1.824513"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.292474"
                        y3="0.461832"
                        z3="1.724686"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.584737"
                        y3="-1.654691"
                        z3="-2.004538"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.17788"
                        y3="-0.848227"
                        z3="-0.230851"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.001519"
                        y3="1.3053"
                        z3="-0.391146"/>
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                        id="a32"
                        x3="7.897677"
                        y3="-0.248787"
                        z3="-0.209307"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.037203"
                        y3="0.495198"
                        z3="1.189812"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.17949999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H12O4/c1-11(18)20-14-8-7-13-9-15(12-5-3-2-4-6-12)17(19)21-16(13)10-14/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,10,14,8,11,20,9,5,13,6,7,12,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:33OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1s5;s5s6;s6;s5;s7;s1s3s6;s2s11;s10s13;s9;s9;s15;s16;s17s18;s2s4;s20;s8;s10;s11;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
