<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000186306</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-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="3.60261"
                        y3="-2.40879"
                        z3="-0.13248"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.03336"
                        y3="-0.31718"
                        z3="1.50376"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.40034"
                        y3="2.28044"
                        z3="-0.2437"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.19151"
                        y3="-1.13411"
                        z3="-0.61508"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.70532"
                        y3="-0.91263"
                        z3="-0.41649"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.18896"
                        y3="0.38276"
                        z3="-0.31717"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.03592"
                        y3="-0.04049"
                        z3="0.1008"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.22105"
                        y3="0.57222"
                        z3="-0.18201"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0775"
                        y3="-0.55596"
                        z3="-0.14762"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.11143"
                        y3="1.5206"
                        z3="-0.35187"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.43411"
                        y3="1.32007"
                        z3="-0.18636"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.84553"
                        y3="-2.03027"
                        z3="-0.38427"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.51708"
                        y3="-0.36358"
                        z3="-0.00702"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.51646"
                        y3="-1.85607"
                        z3="-0.24927"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.79757"
                        y3="1.89561"
                        z3="-0.07374"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.03762"
                        y3="0.9475"
                        z3="0.09558"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.13521"
                        y3="2.07726"
                        z3="0.05836"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.42151"
                        y3="-1.45931"
                        z3="0.03055"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.4381"
                        y3="1.14328"
                        z3="0.23351"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.78029"
                        y3="-1.25257"
                        z3="0.16485"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.29475"
                        y3="0.06111"
                        z3="0.26758"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.42985"
                        y3="-1.18516"
                        z3="-1.70627"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.11916"
                        y3="-0.09901"
                        z3="-0.16192"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.68667"
                        y3="2.50606"
                        z3="-0.52881"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.28302"
                        y3="-3.02945"
                        z3="-0.46629"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.1766"
                        y3="-2.72469"
                        z3="-0.22228"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.11888"
                        y3="2.75008"
                        z3="-0.10172"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.56489"
                        y3="3.07524"
                        z3="0.13955"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.0284"
                        y3="-2.47452"
                        z3="-0.04893"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.69347"
                        y3="-2.38529"
                        z3="0.85652"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.8258"
                        y3="2.15791"
                        z3="0.31167"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.14318"
                        y3="-0.13502"
                        z3="1.89161"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.4675"
                        y3="-2.09677"
                        z3="0.19273"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.02525"
                        y3="3.18776"
                        z3="-0.39473"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.36878"
                        y3="0.20626"
                        z3="0.37304"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C 18 H 14 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</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/C18H14O3/c19-16-9-15-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(15)17(20)18(16)21/h1-9,17-21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,18,17,15,14,12,10,16,13,9,8,5,6,11,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOOCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s6;s8;s6;s3s7s10;s5;s9;s9s12;s8;s13;s15s16;s13;s16;s18;s19s20;s4;s7;s10;s12;s14;s15;s17;s18;s1;s19;s2;s20;s3;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-4633.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=000186306.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000186306</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">4 30 7 32 11 34 5 7 22 6 12 8 10 11 23 9 15 13 14 11 24 14 25 16 18 26 17 27 17 19 28 20 29 21 31 21 33 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4236 0.9934 1.43 0.9879 1.3635 0.9933 1.5157 1.5561 1.1181 1.398 1.4105 1.4291 1.4652 1.5152 1.1162 1.4169 1.4476 1.4592 1.4196 1.348 1.0876 1.3797 1.0938 1.4144 1.4213 1.0913 1.3564 1.0916 1.4464 1.4208 1.0896 1.381 1.0916 1.3806 1.089 1.4146 1.0889 1.0889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">4 7 11 1 1 1 5 5 7 4 4 6 5 5 8 2 2 2 4 4 11 6 6 9 8 8 13 6 6 11 3 3 7 5 5 14 9 9 16 9 9 12 8 8 17 13 13 17 15 15 16 13 13 20 16 16 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">30 32 34 5 7 22 7 22 22 6 12 12 8 10 10 4 11 23 11 23 23 9 15 15 13 14 14 11 24 24 7 10 10 14 25 25 16 18 18 12 26 26 17 27 27 17 19 19 16 28 28 20 29 29 21 31 31 21 33 33 20 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">110.0421 110.5549 112.4677 111.6889 108.458 103.2032 111.6607 110.0943 111.432 120.4554 119.008 120.4934 119.6021 119.0342 121.3636 108.324 111.0373 102.8569 109.1687 112.4262 112.8267 119.5469 121.4146 119.0381 119.5852 119.248 121.1667 119.9556 117.4909 122.5469 111.0371 125.8293 123.133 120.2612 118.5746 121.164 119.4917 121.9185 118.5897 120.8476 119.2151 119.937 121.4995 117.7809 120.7196 119.509 119.8376 120.6534 120.8763 121.2538 117.8699 120.8828 119.0732 120.044 120.3973 119.0959 120.5069 120.2608 120.4904 119.2489 120.0318 120.6579 119.3103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">30 30 30 32 32 32 34 34 1 1 7 7 22 22 1 1 1 5 5 5 22 22 22 4 4 12 12 4 4 6 6 5 5 10 10 5 5 8 8 2 2 4 4 23 23 6 6 15 15 6 6 9 9 8 8 14 14 8 8 13 13 6 6 24 24 5 5 25 25 9 9 18 18 9 9 16 16 8 8 27 27 13 13 19 19 13 13 17 17 13 13 29 29 16 16 31 31 18 18 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">4 4 4 7 7 7 11 11 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 15 15 15 15 13 13 13 13 14 14 14 14 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">5 7 22 4 11 23 7 10 6 12 6 12 6 12 2 11 23 2 11 23 2 11 23 8 10 8 10 14 25 14 25 9 15 9 15 11 24 11 24 3 10 3 10 3 10 13 14 13 14 17 27 17 27 16 18 16 18 12 26 12 26 3 7 3 7 9 26 9 26 17 19 17 19 20 29 20 29 16 28 16 28 15 28 15 28 21 31 21 31 21 33 21 33 20 35 20 35 19 35 19 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-78.712 44.7599 163.0529 -71.0172 48.8485 169.7871 -177.6887 2.0145 154.8191 -27.5601 33.1792 -149.2 -91.1492 86.4715 -47.7996 -168.8288 65.1711 75.6892 -45.3399 -171.34 -160.7356 78.2353 -47.7648 177.5886 -2.5202 0.0034 179.8946 -177.8529 2.2692 -0.2331 179.889 0.1301 179.8908 -179.7585 0.0023 -14.3586 164.7283 165.5305 -15.3825 93.2869 -86.4257 -147.3518 32.9355 -21.5825 158.7049 179.8808 -0.0394 0.1144 -179.8059 -179.813 0.1863 -0.0511 179.9482 -0.1171 179.8802 179.8016 -0.2011 -0.1903 179.9729 179.8908 0.0539 177.533 -2.7978 -1.5061 178.1631 0.3271 -179.8372 -179.7981 0.0376 0.0545 -179.9639 -179.9429 0.0387 179.9742 -0.054 -0.0284 179.9433 -0.0122 179.999 179.9885 -0.0003 0.0098 179.999 -179.9717 0.0174 -0.0226 179.9901 179.9588 -0.0284 0.0014 179.9893 -179.9701 0.0178 -0.0048 -179.9931 179.9823 -0.006 0.0155 -179.9961 -179.9725 0.0159</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 61908 LenC2= 10475 LenP2D= 34301.</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= 238 RedAO= T EigKep= 1.67D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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 6 out of a maximum of 210</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="99">0.00442 0.01024 0.01226 0.01380 0.01447 0.01544 0.01591 0.01629 0.01678 0.01719 0.01726 0.01755 0.01775 0.01967 0.01983 0.02000 0.02012 0.02017 0.02056 0.02076 0.02085 0.02112 0.02128 0.02148 0.02179 0.02191 0.02216 0.02249 0.04353 0.04548 0.05984 0.06374 0.07478 0.08089 0.13506 0.14248 0.15944 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16043 0.16219 0.16446 0.16899 0.20316 0.21835 0.22023 0.22410 0.22661 0.22731 0.24079 0.24497 0.24678 0.24833 0.24911 0.25041 0.25415 0.26165 0.28824 0.30187 0.31893 0.32146 0.33932 0.34386 0.34636 0.34651 0.34763 0.34876 0.34934 0.34938 0.34992 0.35328 0.35877 0.36052 0.37270 0.37871 0.39325 0.39379 0.39875 0.40739 0.40998 0.42189 0.42916 0.43104 0.44080 0.45007 0.47272 0.48169 0.48493 0.48993 0.49490 0.50125 0.51716 0.52107 0.53716</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.84358845D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00133047 0.00000215 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000252 0.00000136 0.00000136</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="202">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="202">2.76404 1.88508 2.82023 1.87756 2.64337 1.87394 2.89483 2.92068 2.09432 2.68123 2.67358 2.73170 2.78773 2.85187 2.07956 2.73400 2.73509 2.77416 2.69566 2.59156 2.07110 2.64801 2.06809 2.72492 2.70139 2.06623 2.61091 2.06690 2.72710 2.70065 2.07214 2.64932 2.06711 2.64416 2.07216 2.69164 2.07026 2.06974 1.84508 1.89225 1.94481 1.97067 1.90654 1.83699 1.95148 1.89956 1.89372 2.08584 2.09728 2.09840 2.08769 2.06365 2.13185 1.90124 1.95561 1.80943 1.92643 1.92502 1.94282 2.08889 2.12358 2.07067 2.08902 2.06865 2.12551 2.11613 2.08373 2.08321 1.97105 2.19244 2.11901 2.10599 2.06296 2.11422 2.08335 2.14511 2.05472 2.11659 2.09768 2.06892 2.12378 2.08868 2.07066 2.08207 2.09495 2.10616 2.11732 2.09881 2.06705 2.11979 2.09643 2.06697 2.11016 2.07209 2.10093 2.10229 2.08991 2.09098 2.08445 2.10289 2.09585 -1.48359 0.69946 2.72978 -1.36718 0.76939 2.86627 -3.08509 0.01686 2.76864 -0.43487 0.61019 -2.59332 -1.48153 1.59815 -0.86276 -3.01682 1.11225 1.33140 -0.82266 -2.97678 -2.85665 1.27248 -0.88164 3.06790 -0.07272 -0.01174 3.13083 -3.06579 0.07065 0.01344 -3.13331 -0.00242 3.12876 3.13816 -0.01384 -0.23983 2.91802 2.90276 -0.22258 1.55855 -1.54528 -2.60246 0.57689 -0.45871 2.72064 -3.13151 0.01476 0.02018 -3.11674 3.13671 -0.01692 -0.01519 3.11437 -0.01129 3.12925 3.12547 -0.01717 -0.01342 3.12920 3.13294 -0.00762 -3.13718 -0.03836 -0.01184 3.08698 -0.00059 3.13999 -3.13688 0.00370 -0.00309 3.14085 3.13950 0.00025 -3.14041 -0.00124 0.00015 3.13932 0.00072 3.14012 -3.12896 0.01045 0.00854 -3.13090 -3.13541 0.00833 -0.00034 -3.14117 -3.13955 0.00280 -0.00046 3.14029 -3.13968 0.00107 0.00002 -3.14085 3.14085 -0.00003 0.00037 3.14125 -3.14038 0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="202">-0.00020 -0.00011 -0.00002 -0.00004 -0.00007 -0.00007 0.00001 0.00014 -0.00006 -0.00010 0.00014 0.00009 0.00015 0.00001 -0.00002 -0.00007 0.00014 0.00011 0.00013 0.00001 0.00000 -0.00004 0.00001 -0.00011 0.00011 -0.00001 -0.00008 -0.00001 0.00008 0.00006 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00009 0.00001 0.00002 -0.00007 0.00005 0.00003 0.00007 0.00004 -0.00004 -0.00011 0.00003 0.00002 0.00012 -0.00014 0.00001 -0.00001 -0.00004 0.00005 0.00001 -0.00010 0.00008 0.00007 -0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00007 0.00010 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00004 0.00004 0.00003 0.00004 -0.00007 -0.00001 0.00007 -0.00005 -0.00002 -0.00002 0.00004 -0.00003 0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00003 0.00002 -0.00004 -0.00002 -0.00006 -0.00002 -0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 -0.00007 -0.00001 0.00000 -0.00003 0.00003 0.00004 -0.00005 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="202">-0.00044 -0.00011 0.00033 0.00001 -0.00001 -0.00010 -0.00013 0.00019 -0.00021 -0.00024 0.00008 0.00016 0.00027 -0.00013 0.00004 -0.00013 0.00018 0.00025 0.00026 0.00008 0.00000 -0.00008 0.00005 -0.00019 0.00016 -0.00009 -0.00010 -0.00008 -0.00006 0.00004 0.00005 -0.00004 -0.00008 -0.00004 0.00003 0.00005 0.00004 0.00004 -0.00115 0.00034 -0.00011 -0.00002 0.00011 0.00010 -0.00013 0.00009 -0.00014 0.00043 -0.00052 0.00007 -0.00004 -0.00014 0.00018 -0.00014 -0.00050 0.00083 0.00040 -0.00041 -0.00018 0.00006 -0.00004 -0.00003 -0.00005 -0.00006 0.00011 0.00012 0.00000 -0.00011 -0.00021 0.00029 -0.00005 0.00001 -0.00013 0.00013 -0.00001 0.00011 -0.00010 -0.00003 0.00005 -0.00002 0.00005 -0.00006 0.00002 0.00009 0.00016 -0.00026 -0.00005 0.00032 -0.00027 -0.00001 -0.00003 0.00005 -0.00007 0.00005 0.00002 0.00004 0.00017 -0.00021 -0.00002 0.00012 -0.00010 -0.00053 -0.00063 -0.00068 -0.00377 -0.00369 -0.00365 -0.00012 0.00061 -0.00020 -0.00077 -0.00023 -0.00080 -0.00004 -0.00060 0.00034 0.00080 0.00104 0.00031 0.00077 0.00100 0.00025 0.00071 0.00094 -0.00076 -0.00067 -0.00017 -0.00008 0.00054 0.00057 -0.00001 0.00001 0.00037 0.00028 0.00028 0.00018 0.00086 0.00045 0.00096 0.00054 0.00046 -0.00024 0.00022 -0.00049 -0.00015 -0.00086 -0.00039 -0.00038 -0.00030 -0.00029 0.00034 0.00059 0.00024 0.00049 0.00010 0.00013 0.00009 0.00012 0.00020 0.00036 0.00021 0.00037 -0.00102 -0.00024 -0.00061 0.00018 0.00000 -0.00016 -0.00003 -0.00018 0.00016 0.00017 0.00014 0.00015 -0.00016 -0.00014 -0.00014 -0.00012 0.00002 0.00007 -0.00023 -0.00018 -0.00022 -0.00028 -0.00024 -0.00029 -0.00004 -0.00008 -0.00003 -0.00007 0.00002 0.00002 0.00000 -0.00001 -0.00009 -0.00007 -0.00004 -0.00003 0.00010 0.00008 0.00010 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="202">-0.00070 -0.00023 0.00022 -0.00017 -0.00026 -0.00016 -0.00011 0.00069 -0.00010 -0.00029 0.00033 0.00017 0.00036 -0.00015 -0.00005 -0.00031 0.00047 0.00041 0.00032 -0.00013 -0.00004 -0.00019 0.00002 -0.00042 0.00030 -0.00005 -0.00033 -0.00003 0.00027 0.00011 0.00002 -0.00012 -0.00005 -0.00006 0.00001 0.00020 0.00001 0.00005 -0.00042 0.00048 0.00033 0.00027 -0.00013 -0.00028 -0.00009 0.00013 0.00009 0.00077 -0.00082 0.00002 -0.00004 -0.00011 0.00015 -0.00030 -0.00084 0.00076 0.00074 -0.00027 -0.00011 0.00008 -0.00001 -0.00006 0.00001 0.00004 -0.00004 0.00016 -0.00030 0.00013 -0.00047 0.00034 0.00013 0.00002 -0.00009 0.00006 -0.00002 -0.00002 0.00004 -0.00011 -0.00014 0.00025 0.00006 -0.00038 0.00033 0.00011 0.00016 -0.00027 -0.00008 0.00049 -0.00042 -0.00010 -0.00024 0.00035 -0.00016 0.00011 0.00005 -0.00002 0.00030 -0.00028 0.00008 0.00013 -0.00020 -0.00142 -0.00144 -0.00154 -0.00539 -0.00522 -0.00533 0.00044 0.00036 -0.00140 -0.00192 -0.00137 -0.00189 -0.00151 -0.00203 0.00113 0.00190 0.00172 0.00132 0.00209 0.00191 0.00148 0.00225 0.00207 -0.00068 -0.00041 -0.00013 0.00014 0.00015 0.00047 -0.00034 -0.00003 0.00068 0.00070 0.00040 0.00042 0.00114 0.00105 0.00141 0.00132 -0.00082 -0.00075 -0.00126 -0.00120 -0.00116 -0.00109 -0.00064 -0.00076 -0.00067 -0.00078 0.00065 0.00122 0.00068 0.00124 0.00008 0.00013 0.00020 0.00026 0.00030 0.00015 0.00018 0.00003 -0.00019 -0.00028 -0.00010 -0.00019 0.00025 0.00040 -0.00007 0.00008 0.00051 0.00033 0.00046 0.00028 -0.00030 -0.00034 -0.00025 -0.00029 -0.00008 0.00004 -0.00064 -0.00051 -0.00052 -0.00064 -0.00034 -0.00047 -0.00011 -0.00013 -0.00028 -0.00030 0.00004 0.00004 0.00008 0.00008 -0.00011 -0.00008 -0.00009 -0.00006 0.00015 0.00011 0.00015 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="202">2.76334 1.88485 2.82045 1.87739 2.64311 1.87378 2.89472 2.92137 2.09422 2.68094 2.67391 2.73187 2.78809 2.85173 2.07951 2.73369 2.73555 2.77458 2.69598 2.59144 2.07106 2.64782 2.06812 2.72450 2.70169 2.06618 2.61058 2.06687 2.72737 2.70075 2.07216 2.64921 2.06706 2.64410 2.07217 2.69183 2.07027 2.06979 1.84466 1.89272 1.94514 1.97094 1.90641 1.83671 1.95139 1.89968 1.89381 2.08661 2.09646 2.09842 2.08765 2.06353 2.13200 1.90093 1.95476 1.81019 1.92718 1.92475 1.94271 2.08897 2.12357 2.07060 2.08902 2.06869 2.12547 2.11630 2.08343 2.08335 1.97058 2.19278 2.11914 2.10602 2.06287 2.11429 2.08333 2.14509 2.05477 2.11648 2.09754 2.06916 2.12384 2.08830 2.07099 2.08218 2.09511 2.10589 2.11724 2.09931 2.06664 2.11968 2.09618 2.06732 2.11000 2.07220 2.10099 2.10228 2.09021 2.09070 2.08453 2.10301 2.09565 -1.48501 0.69802 2.72825 -1.37257 0.76417 2.86094 -3.08465 0.01723 2.76724 -0.43679 0.60882 -2.59521 -1.48304 1.59612 -0.86163 -3.01492 1.11397 1.33272 -0.82057 -2.97487 -2.85517 1.27473 -0.87957 3.06722 -0.07313 -0.01186 3.13097 -3.06564 0.07112 0.01309 -3.13334 -0.00174 3.12946 3.13856 -0.01342 -0.23869 2.91907 2.90417 -0.22125 1.55774 -1.54603 -2.60372 0.57569 -0.45987 2.71954 -3.13215 0.01400 0.01952 -3.11752 3.13736 -0.01571 -0.01451 3.11561 -0.01121 3.12938 3.12567 -0.01692 -0.01312 3.12935 3.13313 -0.00759 -3.13736 -0.03864 -0.01194 3.08678 -0.00034 3.14039 -3.13695 0.00378 -0.00258 3.14118 3.13995 0.00053 -3.14072 -0.00158 -0.00011 3.13903 0.00063 3.14016 -3.12960 0.00994 0.00803 -3.13154 -3.13575 0.00786 -0.00044 -3.14130 -3.13983 0.00250 -0.00042 3.14033 -3.13960 0.00115 -0.00009 -3.14093 3.14075 -0.00009 0.00052 3.14137 -3.14023 0.00061</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">0.000202 0.000046 0.008518 0.001331</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.262805e-06</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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">4 30 7 32 11 34 5 7 22 6 12 8 10 11 23 9 15 13 14 11 24 14 25 16 18 26 17 27 17 19 28 20 29 21 31 21 33 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4627 0.9975 1.4924 0.9936 1.3988 0.9916 1.5319 1.5456 1.1083 1.4188 1.4148 1.4456 1.4752 1.5091 1.1005 1.4468 1.4473 1.468 1.4265 1.3714 1.096 1.4013 1.0944 1.442 1.4295 1.0934 1.3816 1.0938 1.4431 1.4291 1.0965 1.402 1.0939 1.3992 1.0965 1.4244 1.0955 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">4 7 11 1 1 1 5 5 7 4 4 6 5 5 8 2 2 2 4 4 11 6 6 9 8 8 13 6 6 11 3 3 7 5 5 14 9 9 16 9 9 12 8 8 17 13 13 17 15 15 16 13 13 20 16 16 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">30 32 34 5 7 22 7 22 22 6 12 12 8 10 10 4 11 23 11 23 23 9 15 15 13 14 14 11 24 24 7 10 10 14 25 25 16 18 18 12 26 26 17 27 27 17 19 19 16 28 28 20 29 29 21 31 31 21 33 33 20 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">105.7153 108.4177 111.4291 112.9108 109.2366 105.252 111.8115 108.8367 108.5021 119.5096 120.1653 120.2295 119.6159 118.2382 122.1459 108.9328 112.048 103.6728 110.3766 110.2955 111.3155 119.6848 121.6722 118.6404 119.6918 118.525 121.7827 121.2455 119.3888 119.3593 112.9329 125.6173 121.4103 120.6644 118.1988 121.1361 119.3671 122.9059 117.727 121.2714 120.1884 118.5401 121.6836 119.6728 118.6401 119.294 120.032 120.6738 121.3134 120.2532 118.4333 121.4548 120.1164 118.4286 120.9033 118.722 120.3747 120.4526 119.7432 119.8042 119.4303 120.4864 120.0832</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">30 30 30 32 32 32 34 34 1 1 7 7 22 22 1 1 1 5 5 5 22 22 22 4 4 12 12 4 4 6 6 5 5 10 10 5 5 8 8 2 2 4 4 23 23 6 6 15 15 6 6 9 9 8 8 14 14 8 8 13 13 6 6 24 24 5 5 25 25 9 9 18 18 9 9 16 16 8 8 27 27 13 13 19 19 13 13 17 17 13 13 29 29 16 16 31 31 18 18 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">4 4 4 7 7 7 11 11 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 15 15 15 15 13 13 13 13 14 14 14 14 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">5 7 22 4 11 23 7 10 6 12 6 12 6 12 2 11 23 2 11 23 2 11 23 8 10 8 10 14 25 14 25 9 15 9 15 11 24 11 24 3 10 3 10 3 10 13 14 13 14 17 27 17 27 16 18 16 18 12 26 12 26 3 7 3 7 9 26 9 26 17 19 17 19 20 29 20 29 16 28 16 28 15 28 15 28 21 31 21 31 21 33 21 33 20 35 20 35 19 35 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">-85.0034 40.0761 156.4051 -78.3334 44.083 164.2252 -176.7625 0.9662 158.6313 -24.9161 34.9612 -148.5863 -84.8853 91.5672 -49.4324 -172.8509 63.7272 76.2835 -47.135 -170.5569 -163.6737 72.9078 -50.5141 175.7778 -4.1664 -0.6724 179.3834 -175.6569 4.0478 0.7699 -179.5254 -0.1387 179.2649 179.8033 -0.7931 -13.7415 167.1901 166.3158 -12.7527 89.2986 -88.5381 -149.1101 33.0532 -26.2823 155.881 -179.4221 0.8456 1.1563 -178.5761 179.7201 -0.9696 -0.8702 178.44 -0.6471 179.2928 179.0762 -0.9839 -0.7691 179.2898 179.5044 -0.4366 -179.7471 -2.198 -0.6783 176.8707 -0.0338 179.9082 -179.7298 0.2122 -0.1771 179.9573 179.8799 0.0143 -179.9325 -0.0709 0.0083 179.8699 0.0411 179.9156 -179.2761 0.5985 0.4895 -179.3873 -179.6458 0.4774 -0.0192 -179.9758 -179.883 0.1604 -0.0264 179.9253 -179.8903 0.0614 0.0013 -179.9574 179.9572 -0.0016 0.0214 179.9804 -179.9303</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.602606"
                                 y3="-2.408789"
                                 z3="-0.132476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.033357"
                                 y3="-0.317179"
                                 z3="1.503756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.400335"
                                 y3="2.280444"
                                 z3="-0.243695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.191515"
                                 y3="-1.134108"
                                 z3="-0.615083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.705321"
                                 y3="-0.91263"
                                 z3="-0.416492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.188958"
                                 y3="0.38276"
                                 z3="-0.317166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.035922"
                                 y3="-0.040488"
                                 z3="0.100799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.221048"
                                 y3="0.572218"
                                 z3="-0.182005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.077495"
                                 y3="-0.55596"
                                 z3="-0.147624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.111431"
                                 y3="1.520598"
                                 z3="-0.351865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.434111"
                                 y3="1.320065"
                                 z3="-0.186359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.845532"
                                 y3="-2.030267"
                                 z3="-0.384266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.517084"
                                 y3="-0.363583"
                                 z3="-0.007016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.516459"
                                 y3="-1.856066"
                                 z3="-0.249266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.797573"
                                 y3="1.895611"
                                 z3="-0.073737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.037622"
                                 y3="0.947503"
                                 z3="0.095581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.135213"
                                 y3="2.077261"
                                 z3="0.058361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.421508"
                                 y3="-1.459307"
                                 z3="0.030549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.438104"
                                 y3="1.143281"
                                 z3="0.23351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.780291"
                                 y3="-1.25257"
                                 z3="0.16485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.294748"
                                 y3="0.061112"
                                 z3="0.267583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.429853"
                                 y3="-1.185162"
                                 z3="-1.706273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.11916"
                                 y3="-0.099013"
                                 z3="-0.161915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.686665"
                                 y3="2.506058"
                                 z3="-0.528807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.28302"
                                 y3="-3.029451"
                                 z3="-0.466292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.176596"
                                 y3="-2.72469"
                                 z3="-0.222275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.118881"
                                 y3="2.750078"
                                 z3="-0.101721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.564888"
                                 y3="3.075237"
                                 z3="0.139549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.028397"
                                 y3="-2.474522"
                                 z3="-0.048927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.693466"
                                 y3="-2.385287"
                                 z3="0.856515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.825798"
                                 y3="2.157911"
                                 z3="0.31167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.143183"
                                 y3="-0.135017"
                                 z3="1.891606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.467504"
                                 y3="-2.096773"
                                 z3="0.192728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.025254"
                                 y3="3.187764"
                                 z3="-0.394733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.36878"
                                 y3="0.206259"
                                 z3="0.373038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14O3/c19-16-9-15-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(15)17(20)18(16)21/h1-9,17-21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,18,17,15,14,12,10,16,13,9,8,5,6,11,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOOCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s6;s8;s6;s3s7s10;s5;s9;s9s12;s8;s13;s15s16;s13;s16;s18;s19s20;s4;s7;s10;s12;s14;s15;s17;s18;s1;s19;s2;s20;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.690285 0.000000 4.757904 3.152127 0.000000 1.423628 2.421890 3.641200 0.000000 2.432868 3.075982 4.181947 1.515673 0.000000 3.694936 3.449098 3.730891 2.529798 1.398046 0.000000 2.418890 1.429984 2.374489 1.556122 2.541638 2.908442 0.000000 4.848627 4.661843 4.927375 3.839882 2.443492 1.429084 4.310125 0.000000 5.033543 5.376326 6.169363 4.333269 2.818434 2.459014 5.145334 1.416852 0.000000 4.208541 3.242615 2.414156 2.878077 2.467732 1.465208 2.519039 2.523635 3.810913 0.000000 3.733048 2.428199 1.363526 2.503122 2.833126 2.436465 1.515170 3.730882 4.886262 1.347994 0.000000 2.794304 4.081853 5.589151 2.521907 1.410457 2.438266 3.791187 2.819828 2.434669 3.769906 4.238471 0.000000 6.453620 6.722564 7.409290 5.792371 4.277596 3.793148 6.561852 2.485584 1.459176 5.009213 6.187371 3.771915 0.000000 4.157624 5.112933 6.425388 3.795276 2.419575 2.815209 4.913557 2.447112 1.419637 4.279976 5.069395 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7743360 0.1772667 0.1493965</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                           <atom elementType="C"
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                                 z3="-0.169283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.106778"
                                 y3="-0.581189"
                                 z3="-0.127572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.141424"
                                 y3="1.507267"
                                 z3="-0.355305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.490897"
                                 y3="1.316087"
                                 z3="-0.203307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.855833"
                                 y3="-2.05799"
                                 z3="-0.329634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.556412"
                                 y3="-0.384794"
                                 z3="-0.004748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.528626"
                                 y3="-1.883122"
                                 z3="-0.202202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.810092"
                                 y3="1.889236"
                                 z3="-0.062307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.083349"
                                 y3="0.954318"
                                 z3="0.0868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.17382"
                                 y3="2.074411"
                                 z3="0.059642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.487027"
                                 y3="-1.469408"
                                 z3="0.028045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.492283"
                                 y3="1.161954"
                                 z3="0.205869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.866249"
                                 y3="-1.246701"
                                 z3="0.144852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.378279"
                                 y3="0.079368"
                                 z3="0.235124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.419951"
                                 y3="-1.093339"
                                 z3="-1.716971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.115683"
                                 y3="-0.117057"
                                 z3="-0.248871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.75586"
                                 y3="2.522431"
                                 z3="-0.503473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.29664"
                                 y3="-3.057789"
                                 z3="-0.391096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.165734"
                                 y3="-2.770794"
                                 z3="-0.161408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.159881"
                                 y3="2.76873"
                                 z3="-0.066109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.588927"
                                 y3="3.086107"
                                 z3="0.140461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.130113"
                                 y3="-2.501117"
                                 z3="-0.040779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.888615"
                                 y3="-2.380175"
                                 z3="0.766936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.869666"
                                 y3="2.189279"
                                 z3="0.273572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.26781"
                                 y3="-0.064037"
                                 z3="1.947647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.554516"
                                 y3="-2.098778"
                                 z3="0.166001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.057738"
                                 y3="3.215231"
                                 z3="-0.363135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.456917"
                                 y3="0.246398"
                                 z3="0.32588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14O3/c19-16-9-15-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(15)17(20)18(16)21/h1-9,17-21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,18,17,15,14,12,10,16,13,9,8,5,6,11,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOOCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s6;s8;s6;s3s7s10;s5;s9;s9s12;s8;s13;s15s16;s13;s16;s18;s19s20;s4;s7;s10;s12;s14;s15;s17;s18;s1;s19;s2;s20;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.769985 0.000000 4.842456 3.219404 0.000000 1.462670 2.472407 3.698974 0.000000 2.496119 3.133360 4.263796 1.531881 0.000000 3.778798 3.530867 3.802864 2.549703 1.418846 0.000000 2.453114 1.492403 2.424729 1.545555 2.548487 2.923637 0.000000 4.955853 4.764066 5.009972 3.877822 2.475866 1.445554 4.345445 0.000000 5.155920 5.493681 6.282179 4.393036 2.863303 2.500839 5.202938 1.446770 0.000000 4.263093 3.309361 2.464090 2.873168 2.483948 1.475206 2.513064 2.556395 3.868376 0.000000 3.781942 2.489117 1.398809 2.508095 2.873553 2.481077 1.509147 3.794412 4.974336 1.371397 0.000000 2.868934 4.132022 5.674475 2.554688 1.414797 2.456841 3.806169 2.845760 2.464470 3.790048 4.282981 0.000000 6.588983 6.855935 7.527194 5.860535 4.331267 3.841538 6.630518 2.520379 1.468024 5.076658 6.285091 3.814256 0.000000 4.261713 5.197672 6.526745 3.846554 2.446914 2.843916 4.953083 2.469635 1.426484 4.318258 5.137267 1.401265 2.529009 0.000000 6.263042 5.649210 5.294628 5.075195 3.811302 2.526165 5.249343 1.447345 2.489032 2.990518 4.341301 4.292710 2.867779 3.785429 0.000000 7.594543 7.466570 7.676815 6.682379 5.187211 4.337384 7.219122 2.891837 2.512085 5.272520 6.590581 4.976401 1.441966 3.828994 2.462519 0.000000 7.420596 6.908085 6.648999 6.318470 4.946548 3.792815 6.591500 2.470693 2.868073 4.372090 5.721295 5.138781 2.489622 4.293867 1.381635 1.443118 0.000000 7.252734 7.839407 8.812042 6.748615 5.252175 5.045304 7.684323 3.847800 2.545335 6.378638 7.516910 4.397135 1.429513 2.996049 4.295885 2.457815 3.779440 0.000000 8.961297 8.848737 9.041713 8.093423 6.587117 5.766408 8.644260 4.320878 3.822482 6.666350 7.995145 6.265552 2.486842 5.014936 3.762896 1.429120 2.495842 2.822450 0.000000 8.652869 9.141535 9.996169 8.125376 6.616727 6.292719 9.011390 4.989693 3.827629 7.545991 8.748199 5.798754 2.469941 4.397778 5.131220 2.833123 4.276239 1.401962 2.438276 0.000000 9.431307 9.600790 10.105194 8.728832 7.200095 6.604316 9.445877 5.188308 4.337465 7.676812 8.965712 6.614484 2.869829 5.249929 4.922643 2.460537 3.778829 2.453248 1.399227 1.424353 0.000000 2.054394 3.408286 3.866422 1.108269 2.161301 3.015755 2.168901 4.297622 4.824911 3.201862 2.846322 3.070824 6.257049 4.302272 5.433869 7.052617 6.669428 7.133923 8.449089 8.494175 9.088166 0.000000 2.741292 2.052971 2.522983 2.186239 3.495176 3.949352 1.100457 5.388892 6.240926 3.390571 2.167004 4.681887 7.680645 5.914337 6.258979 8.275545 7.618042 8.712758 9.703384 10.053361 10.506953 2.446212 0.000000 5.354579 4.244220 2.729458 3.947871 3.465257 2.228056 3.506092 2.805456 4.238922 1.095980 2.134413 4.671245 5.224593 4.971774 2.679492 5.121069 3.995023 6.610988 6.433767 7.647157 7.576940 4.161198 4.280202 0.000000 2.477245 4.362737 6.243637 2.726735 2.159310 3.435191 4.112898 3.939930 3.461128 4.642702 4.897022 1.094389 4.705335 2.178789 5.386973 5.959001 6.211823 5.057875 7.188478 6.445811 7.401922 3.182052 4.822159 5.600211 0.000000 4.869663 6.059728 7.590841 4.703416 3.426182 3.936960 5.900069 3.467783 2.190660 5.410795 6.195851 2.150144 2.766139 1.093404 4.674631 4.197060 4.953899 2.667939 5.164042 4.013785 5.101588 5.124659 6.819543 6.055654 2.489660 0.000000 6.497298 5.535705 4.648761 5.199717 4.171953 2.762088 5.082058 2.204192 3.481717 2.640251 3.931561 4.939468 3.961293 4.668428 1.093755 3.444146 2.133974 5.388932 4.628759 6.190161 5.878358 5.518706 6.016040 1.980407 6.014598 5.630910 0.000000 8.387966 7.669464 7.104374 7.226495 5.922691 4.678055 7.357329 3.465024 3.964551 5.011461 6.341562 6.208791 3.474089 5.390314 2.153571 2.189031 1.096528 4.644560 2.707287 4.894837 4.102429 7.551453 8.353014 4.428268 7.288871 6.034889 2.458387 0.000000 6.826088 7.728915 8.997599 6.522163 5.108535 5.202656 7.601669 4.225317 2.790616 6.629870 7.644295 4.020890 2.193001 2.678751 4.965698 3.458106 4.675472 1.093869 3.915921 2.149928 3.433552 6.906142 8.586046 7.023023 4.475348 1.986470 6.049315 5.616298 0.000000 0.997544 2.182788 4.839776 1.981136 2.846462 3.997107 2.435976 5.149982 5.384278 4.407301 3.842123 3.240993 6.790833 4.549540 6.402606 7.758203 7.556238 7.468303 9.115971 8.849825 9.602474 2.836438 2.767537 5.495283 2.918653 5.153722 6.602689 8.498898 7.066086 0.000000 9.756258 9.430450 9.348492 8.796193 7.326906 6.358806 9.213939 4.935721 4.689961 7.072200 8.419554 7.154333 3.471953 5.971217 4.084480 2.179665 2.706759 3.918924 1.096539 3.438391 2.170689 9.135403 10.261546 6.679250 8.123844 6.205695 4.757439 2.454341 5.012452 9.890946 0.000000 3.251356 0.993562 3.444798 2.791843 2.935500 3.089288 2.037495 4.136162 4.869395 3.006880 2.565368 3.870335 6.151122 4.726929 4.948179 6.696045 6.144011 7.161548 8.047104 8.414968 8.815223 3.809466 2.870912 3.870892 4.279928 5.606332 4.881480 6.891350 7.129279 2.672822 8.608047 0.000000 9.262943 9.930409 10.957280 8.863844 7.388770 7.206087 9.835602 5.965449 4.708676 8.514858 9.675598 6.429610 3.457676 5.043971 6.202091 3.928655 5.371771 2.165559 3.429621 1.095534 2.186357 9.224833 10.860592 8.674408 6.940345 4.451990 7.269704 5.973139 2.466245 9.466416 4.343734 9.227561 0.000000 5.689404 4.039218 0.991646 4.443763 4.767531 4.031464 3.296088 5.041866 6.414088 2.566994 1.988366 6.169293 7.538939 6.859580 5.054160 7.503952 6.349215 8.889452 8.811502 9.990217 9.961424 4.561077 3.498063 2.407968 6.853847 7.947191 4.251576 6.666967 9.189437 5.710887 9.008691 4.088679 10.996095 0.000000 10.518984 10.666902 11.130305 9.823889 8.295292 7.681223 10.529478 6.255952 5.432725 8.716953 10.019145 7.695207 3.965054 6.321262 5.893745 3.455324 4.664486 3.442810 2.170813 2.189141 1.095260 10.174510 11.592562 8.562584 8.458685 6.110443 6.794739 4.802048 4.330231 10.682858 2.509360 9.863915 2.517884 10.947451 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7602008 0.1717783 0.1449994</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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 61908 LenC2= 10421 LenP2D= 34056.</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= 238 RedAO= T EigKep= 1.74D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35.</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">-918.493886504833</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.580064135051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086177630218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.764097577976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184033442924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.787880333631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023782755655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.795333131653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007452798022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.797696038587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002362906935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.797724323101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028284513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.797746775482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022452382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.797872868430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126092947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.797871950045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000918384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.797873445417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001495372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.797873536244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.797873584156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.797873585385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.797873585650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.797873585669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.797873585631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</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">-918.797873586</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.152099669218e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.268395987307e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.871452361625e+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=411476709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   939524096 MDV=   534873228</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873228 LenY=   534816143</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=  28441 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">-9.42546590e-01 1.15040954e+00 2.11739209e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008695514 -0.029299685 0.003866030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002984100 -0.007523161 0.033176564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017468534 0.023791140 -0.000614435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009146748 0.008529721 -0.010722273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002831857 -0.005824835 -0.001208190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000840467 0.007378207 0.001117417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001851365 0.002773322 -0.024559880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000723340 0.011646546 -0.000419725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010171187 -0.008380472 0.000619526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016502115 -0.004406177 -0.002778138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014124962 -0.011802874 -0.003489235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010539478 -0.007686149 -0.000725781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007347687 -0.011070119 -0.001298375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013857284 -0.002012824 0.000885874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022379525 -0.003255027 -0.002475147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000870617 0.015761425 0.000866067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020708181 0.000127890 0.001834736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011086611 -0.005318960 -0.001230163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004332205 0.008732843 -0.000039781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011225203 -0.004280070 0.000849605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012331921 -0.004159758 0.000989745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001381038 0.006496694 0.005788754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011483360 0.002012210 -0.004415713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003520416 0.006185645 0.000159904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000743325 0.000203699 -0.000009588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001850245 -0.002062100 -0.000253725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002693969 0.003055172 0.001187856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001296352 0.004480698 0.000288541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002535244 -0.001616452 0.000195523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000626279 0.004451969 -0.000395157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001472760 0.004728937 0.000315028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003532052 0.002291604 0.001657334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002338467 -0.003921762 0.000050307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001100772 -0.001230711 0.000332378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004410014 0.001203416 0.000454117</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033176564</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008559586</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809493472202</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809558380652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064908450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809550779886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007600766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809561448531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010668645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809666757901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105309369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809666453798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000304102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809667134120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000680322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809667342685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809667352120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809667352478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809667352604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809667352627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-918.809667353</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.142946587931e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.228548120439e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.852046012600e+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=411476709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   939524096 MDV=   534873228</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873228 LenY=   534816143</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=  28441 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">
                  <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="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="238">-18.814327 -18.780551 -18.758140 -9.984943 -9.971165 -9.962759 -9.930520 -9.925746 -9.924208 -9.923822 -9.921419 -9.921067 -9.916995 -9.913047 -9.912353 -9.911845 -9.911422 -9.910755 -9.910371 -9.907931 -9.905957 -0.992209 -0.951646 -0.922148 -0.810625 -0.786850 -0.752541 -0.737852 -0.703808 -0.699750 -0.671699 -0.664133 -0.650098 -0.597743 -0.580017 -0.572689 -0.551896 -0.548295 -0.520783 -0.501503 -0.481130 -0.477374 -0.454066 -0.443270 -0.442669 -0.436859 -0.421115 -0.414996 -0.397120 -0.393172 -0.386374 -0.378603 -0.372360 -0.367875 -0.364754 -0.354985 -0.349782 -0.338298 -0.329282 -0.324357 -0.321058 -0.304122 -0.297119 -0.290376 -0.285281 -0.279695 -0.272289 -0.249531 -0.246778 -0.226654 -0.222292 -0.203028 -0.185279 -0.085345 -0.072956 -0.048055 -0.030640 0.007381 0.015820 0.024939 0.044425 0.071857 0.076479 0.085356 0.091857 0.102025 0.112446 0.117967 0.123432 0.128610 0.134140 0.136599 0.137533 0.155502 0.158902 0.160208 0.174821 0.186166 0.190214 0.195040 0.208514 0.208876 0.215260 0.220573 0.223985 0.230582 0.234001 0.249967 0.260054 0.269363 0.277111 0.280856 0.282815 0.286251 0.293542 0.296711 0.303616 0.311627 0.315001 0.330349 0.334834 0.337577 0.338400 0.343727 0.351523 0.357197 0.359540 0.362477 0.367499 0.371288 0.374603 0.378450 0.382163 0.391516 0.395401 0.399427 0.403536 0.410418 0.415873 0.426314 0.427945 0.432094 0.435516 0.452792 0.466369 0.472893 0.478655 0.488559 0.492579 0.505174 0.517017 0.521352 0.534320 0.543624 0.559624 0.574483 0.580195 0.590994 0.603251 0.612234 0.614768 0.620530 0.627651 0.640365 0.652484 0.655066 0.665812 0.676013 0.682495 0.709903 0.729819 0.737343 0.768976 0.800078 0.817143 0.822525 0.836898 0.856400 0.860509 0.876975 0.914023 0.921858 0.928776 0.942098 0.950973 0.955876 0.967288 0.973768 0.989440 0.996458 1.008499 1.017927 1.021530 1.025215 1.049817 1.068437 1.077204 1.103749 1.141130 1.148799 1.162531 1.190065 1.207344 1.227128 1.245219 1.255531 1.263429 1.290008 1.352298 1.371498 1.387442 1.430553 1.457986 1.512704 1.659328 1.749352 1.754918 22.248621 22.431735 22.477665 22.513867 22.566095 22.570873 22.594805 22.616264 22.636642 22.661024 22.680815 22.700089 22.719673 22.754616 22.762615 22.779877 22.783016 22.822844 41.483922 41.509006 41.527327</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="238">29.116658 29.118346 29.118073 15.956136 15.957687 15.958287 15.953522 15.953347 15.953537 15.953058 15.953281 15.953240 15.952540 15.953337 15.953879 15.955264 15.955277 15.954498 15.954222 15.953586 15.953590 2.571056 2.421364 2.639943 1.487042 1.532466 1.598580 1.550689 1.651657 1.650479 1.709519 1.703447 1.672372 1.608814 1.585071 1.494586 1.491970 1.652994 1.623509 1.421213 1.189897 1.482483 1.449454 1.634072 1.357934 1.353168 1.432660 1.371092 1.422054 1.389601 1.366033 1.486959 1.443912 1.412165 1.018002 1.388194 1.488712 2.009685 1.566013 1.248282 1.553135 1.739674 1.907865 1.617578 1.100626 1.960989 1.373397 2.072989 1.372891 1.496203 2.072825 1.285040 1.485609 1.582217 1.394780 1.558517 1.418401 1.634470 1.484794 1.563638 1.559157 1.746704 1.524339 1.652214 1.349705 1.380413 1.217904 1.828129 1.572847 1.203845 1.603931 1.663156 1.383125 1.864485 1.602144 1.766312 1.399365 1.559153 1.540581 1.507989 1.746138 1.591846 1.512390 1.409764 1.179969 1.363193 1.266766 1.442439 1.449303 1.489640 1.444225 1.620371 1.318937 1.353658 1.556593 1.591512 1.587570 1.860135 1.571342 1.687180 1.766808 1.540037 1.638419 1.665967 1.447548 2.163689 1.657041 1.984429 1.930370 1.706743 1.792979 1.751241 1.561003 1.992321 1.671320 1.853907 1.753563 2.239049 2.036750 1.872306 2.109379 2.103303 2.163352 2.275268 1.840538 1.877504 1.989361 1.911788 1.896474 1.806588 2.097170 2.052225 1.985636 1.975347 2.251002 1.985753 2.270268 2.493350 2.206720 2.350009 2.559310 2.687498 2.744576 2.592485 2.249792 3.036747 3.023398 2.663181 2.547284 2.522772 2.508930 2.114960 2.330506 2.302974 2.764577 2.823238 2.397353 2.408649 2.542264 2.901897 2.479816 2.818328 2.780117 2.870555 2.764919 2.914411 2.838356 2.964474 2.853722 2.883977 2.939175 2.904956 2.963599 2.919834 2.883973 2.826801 2.843610 2.675608 2.973147 2.648371 2.797391 2.872188 2.899338 2.872022 2.948326 3.047654 3.044953 3.068722 2.863235 2.968964 3.054903 2.901128 2.908830 2.924989 4.899155 5.061263 4.816027 57.412779 57.407406 57.406898 57.403972 57.406072 57.402870 57.406235 57.412562 57.392983 57.407748 57.403430 57.403630 57.398199 57.396988 57.404160 57.391192 57.387018 57.382799 105.849132 105.844399 105.847694</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.142946587931D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2152.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  9 17:34:23 2017</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.425701 -0.426269 -0.398557 -0.188979 0.160615 0.108933 -0.323097 0.258961 0.284097 -0.540394 0.284268 -0.415064 0.137658 -0.427578 -0.413874 0.437879 -0.524616 -0.339455 -0.445724 -0.271615 -0.250548 0.254263 0.285061 0.223178 0.282069 0.224708 0.212279 0.238755 0.221871 0.351700 0.245817 0.356679 0.232965 0.356874 0.232841</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-9.96276 -9.93052 -9.92575 -9.92421 -9.92382 -9.92142 -9.92107 -9.91699 -9.91305 -9.91235 -9.91185 -9.91142 -9.91075 -9.91037 -9.90793 -9.90596 -0.99221 -0.95165 -0.92215 -0.81063 -0.78685 -0.75254 -0.73785 -0.70381 -0.69975 -0.67170 -0.66413 -0.65010 -0.59774 -0.58002 -0.57269 -0.55190 -0.54830 -0.52078 -0.50150 -0.48113 -0.47737 -0.45407 -0.44327 -0.44267 -0.43686 -0.42112 -0.41500 -0.39712 -0.39317 -0.38637 -0.37860 -0.37236 -0.36788 -0.36475 -0.35499 -0.34978 -0.33830 -0.32928 -0.32436 -0.32106 -0.30412 -0.29712 -0.29038 -0.28528 -0.27970 -0.27229 -0.24953 -0.24678 -0.22665 -0.22229 -0.20303 -0.18528</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.08534 -0.07296 -0.04806 -0.03064 0.00738 0.01582 0.02494 0.04443 0.07186 0.07648 0.08536 0.09186 0.10203 0.11245 0.11797 0.12343 0.12861 0.13414 0.13660 0.13753 0.15550 0.15890 0.16021 0.17482 0.18617 0.19021 0.19504 0.20851 0.20888 0.21526 0.22057 0.22399 0.23058 0.23400 0.24997 0.26005 0.26936 0.27711 0.28086 0.28282 0.28625 0.29354 0.29671 0.30362 0.31163 0.31500 0.33035 0.33483 0.33758 0.33840 0.34373 0.35152 0.35720 0.35954 0.36248 0.36750 0.37129 0.37460 0.37845 0.38216 0.39152 0.39540 0.39943 0.40354 0.41042 0.41587 0.42631 0.42794 0.43209 0.43552 0.45279 0.46637 0.47289 0.47866 0.48856 0.49258 0.50517 0.51702 0.52135 0.53432 0.54362 0.55962 0.57448 0.58019 0.59099 0.60325 0.61223 0.61477 0.62053 0.62765 0.64037 0.65248 0.65507 0.66581 0.67601 0.68250 0.70990 0.72982 0.73734 0.76898 0.80008 0.81714 0.82252 0.83690 0.85640 0.86051 0.87698 0.91402 0.92186 0.92878 0.94210 0.95097 0.95588 0.96729 0.97377 0.98944 0.99646 1.00850 1.01793 1.02153 1.02522 1.04982 1.06844 1.07720 1.10375 1.14113 1.14880 1.16253 1.19006 1.20734 1.22713 1.24522 1.25553 1.26343 1.29001 1.35230 1.37150 1.38744 1.43055 1.45799 1.51270 1.65933 1.74935 1.75492 22.24862 22.43174 22.47766 22.51387 22.56610 22.57087 22.59480 22.61626 22.63664 22.66102 22.68081 22.70009 22.71967 22.75462 22.76262 22.77988 22.78302 22.82284 41.48392 41.50901 41.52733</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="238">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   C  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|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="238">1.13235 0.85945 0.94660 0.91053 1.30292 1.06698 1.06802 0.50952 0.36877 0.27245 1.13240 0.85940 0.94938 0.91942 1.13725 1.29631 0.98768 0.35942 0.52219 0.28123 1.13233 0.85941 0.95111 0.90144 1.15756 0.99227 1.29978 0.39887 0.20119 0.51229 1.17440 0.81400 0.73622 0.58099 0.87760 0.75096 0.93511 0.02729 0.06234 0.22701 1.17434 0.81375 0.74901 0.43439 0.89866 0.92194 0.77792 -0.03632 -0.10392 0.19767 1.17432 0.81375 0.74473 0.49915 0.91074 0.90805 0.78816 -0.15032 -0.04471 0.21554 1.17442 0.81393 0.73857 0.64550 0.97060 0.88225 0.70806 0.25159 0.10283 0.02859 1.17433 0.81375 0.74744 0.49057 0.91118 0.91438 0.78182 -0.13673 -0.16983 0.21686 1.17434 0.81373 0.74912 0.48817 0.90910 0.92039 0.77488 -0.15604 -0.16823 0.21457 1.17425 0.81403 0.73494 0.56582 0.90338 0.92143 0.82633 0.06351 0.21217 0.29123 1.17445 0.81394 0.76704 0.33405 0.88229 0.82194 0.81307 0.01011 -0.08547 0.22590 1.17436 0.81395 0.74876 0.57504 0.92265 0.94958 0.74816 0.06035 0.18701 0.23876 1.17434 0.81373 0.74956 0.48734 0.91163 0.91782 0.77409 -0.08162 -0.11865 0.21737 1.17434 0.81397 0.74765 0.56636 0.93150 0.92736 0.76455 0.14417 0.11241 0.24919 1.17434 0.81396 0.74755 0.55872 0.93737 0.91954 0.76643 0.13690 0.12175 0.25271 1.17435 0.81380 0.75464 0.45699 0.92381 0.91503 0.77094 -0.10338 -0.34568 0.20388 1.17437 0.81394 0.74914 0.57080 0.93014 0.92706 0.75888 0.20324 0.13622 0.25162 1.17436 0.81399 0.75091 0.54730 0.92199 0.93557 0.76082 0.02926 0.16796 0.24555 1.17438 0.81399 0.75224 0.55761 0.91420 0.94142 0.75859 0.07440 0.20180 0.25162 1.17441 0.81410 0.75352 0.53777 0.92620 0.92545 0.75333 0.05851 0.07078 0.24511 1.17441 0.81413 0.75376 0.53996 0.94057 0.91250 0.75422 0.14545 -0.02722 0.24410 0.51184 0.23152 0.51165 0.20217 0.51495 0.26802 0.51116 0.21004 0.51904 0.25445 0.52005 0.26483 0.51597 0.24968 0.51929 0.25791 0.47471 0.16703 0.51645 0.24160 0.48317 0.16119 0.51603 0.25532 0.48202 0.16078 0.51598 0.25360</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.437594 -0.444674 -0.406231 -0.185906 0.172562 0.140588 -0.316334 0.256234 0.279972 -0.507094 0.242682 -0.418609 0.154393 -0.431500 -0.429263 0.435625 -0.515401 -0.347710 -0.440236 -0.259177 -0.251865 0.256636 0.286184 0.217030 0.278798 0.226511 0.215113 0.234350 0.222803 0.358262 0.241948 0.355641 0.228648 0.357194 0.230422</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">-1.02370283e+00 1.22690558e+00 2.07416974e-02</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">-2.6020 3.1185 0.0527</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0618</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-126.6989 -106.3545 -126.3717</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.5628 -4.0890 -2.9869</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.8905 13.4539 -6.5633 10.5628 -4.0890 -2.9869</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-186.8228 60.7727 14.8747 -20.3942 27.3200 -11.7170 12.2509 -0.6045 8.1045 -15.0646</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7503.1350 -1460.6166 -270.7566 47.2703 -125.6369 204.7168 -56.0109 56.2664 -8.6814 -1427.3837 -1406.2894 -346.1997 -47.4100 32.2459 -8.1003</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">-918.8096674</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.718E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.898E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.1229511,10.002631,-4.8796799,7.8531883,-3.0400473,-2.2206642</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H14O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0237028 1.2269056 0.0207417</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="3.69380253"
                        y3="-2.46040441"
                        z3="-0.20810541">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000017540 0.000145735 0.000000347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000186893 0.000019920 -0.000025799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000058805 -0.000035239 -0.000018523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000016103 -0.000464354 -0.000048524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000077520 0.000408944 0.000044572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000049073 -0.000174651 0.000032149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000166875 0.000057647 0.000105776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000061197 -0.000206962 -0.000018995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000111933 0.000170196 0.000003483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000135709 0.000050430 -0.000008990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000015947 0.000152770 0.000030554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000105248 -0.000110979 -0.000019612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000083934 0.000196047 0.000018309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000089888 -0.000167898 -0.000016415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000179377 0.000142911 0.000033882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000054019 -0.000231918 -0.000014498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000175258 0.000079912 -0.000015657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000112066 -0.000115278 0.000009752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000046652 0.000050880 0.000009312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000090593 -0.000092851 -0.000005004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003251 0.000086611 0.000003794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006137 -0.000030850 0.000062718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000047232 0.000041488 -0.000078860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000021986 -0.000002499 0.000009029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000017740 -0.000003701 0.000002663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005960 0.000018304 0.000000410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000020504 -0.000027698 -0.000030166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000062506 -0.000008407 -0.000001464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000027234 0.000017076 -0.000000244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000009347 0.000038988 -0.000110101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006877 0.000007995 0.000001169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000075785 0.000053588 0.000019048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000035695 0.000006420 0.000007422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000038937 -0.000047347 0.000011961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000026542 -0.000025231 0.000006503</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.12456321"
                        y3="-0.35020714"
                        z3="1.53382729"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.46423458"
                        y3="2.32031269"
                        z3="-0.23182016"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.22163349"
                        y3="-1.14114304"
                        z3="-0.62763847"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.7218312"
                        y3="-0.94075686"
                        z3="-0.38868982"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.19745448"
                        y3="0.37483599"
                        z3="-0.30284618"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.06529027"
                        y3="-0.05190094"
                        z3="0.07274317"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.22889122"
                        y3="0.56803563"
                        z3="-0.16928346"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.10677848"
                        y3="-0.58118936"
                        z3="-0.12757165"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.14142429"
                        y3="1.50726732"
                        z3="-0.35530451"/>
                  <atom elementType="C"
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                        x3="3.49089715"
                        y3="1.31608749"
                        z3="-0.2033067"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.85583262"
                        y3="-2.05799014"
                        z3="-0.32963363"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.55641208"
                        y3="-0.38479442"
                        z3="-0.00474782"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.52862624"
                        y3="-1.88312171"
                        z3="-0.20220219"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.81009238"
                        y3="1.88923561"
                        z3="-0.06230699"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.08334919"
                        y3="0.95431777"
                        z3="0.08680007"/>
                  <atom elementType="C"
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                        x3="-2.17382042"
                        y3="2.07441137"
                        z3="0.05964157"/>
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                        x3="-3.487027"
                        y3="-1.46940824"
                        z3="0.02804496"/>
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                        x3="-4.49228282"
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                        z3="0.20586933"/>
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                        x3="-4.86624922"
                        y3="-1.24670072"
                        z3="0.14485242"/>
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                        x3="-5.37827901"
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                        z3="0.23512425"/>
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                        x3="3.4199509"
                        y3="-1.09333939"
                        z3="-1.71697051"/>
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                        x3="5.11568251"
                        y3="-0.11705661"
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                        x3="1.75585988"
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                        z3="-0.50347322"/>
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                        x3="-1.16573352"
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                        z3="-0.16140761"/>
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                        x3="-0.15988062"
                        y3="2.76873015"
                        z3="-0.06610938"/>
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                        x3="-2.58892739"
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                        y3="-2.50111745"
                        z3="-0.04077857"/>
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                        z3="0.27357209"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.26781022"
                        y3="-0.06403662"
                        z3="1.94764734"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.55451574"
                        y3="-2.09877796"
                        z3="0.16600053"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.05773825"
                        y3="3.21523087"
                        z3="-0.3631352"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.45691665"
                        y3="0.246398"
                        z3="0.32587991"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H14O3/c19-16-9-15-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(15)17(20)18(16)21/h1-9,17-21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,18,17,15,14,12,10,16,13,9,8,5,6,11,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOOCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s6;s8;s6;s3s7s10;s5;s9;s9s12;s8;s13;s15s16;s13;s16;s18;s19s20;s4;s7;s10;s12;s14;s15;s17;s18;s1;s19;s2;s20;s3;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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000186306</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-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H14O3)]</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="3.6938"
                        y3="-2.4604"
                        z3="-0.20811"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.12456"
                        y3="-0.35021"
                        z3="1.53383"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.46424"
                        y3="2.32031"
                        z3="-0.23182"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.22163"
                        y3="-1.14114"
                        z3="-0.62764"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.72183"
                        y3="-0.94076"
                        z3="-0.38869"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.19745"
                        y3="0.37484"
                        z3="-0.30285"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.06529"
                        y3="-0.0519"
                        z3="0.07274"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.22889"
                        y3="0.56804"
                        z3="-0.16928"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.10678"
                        y3="-0.58119"
                        z3="-0.12757"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.14142"
                        y3="1.50727"
                        z3="-0.35531"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.4909"
                        y3="1.31609"
                        z3="-0.20331"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.85583"
                        y3="-2.05799"
                        z3="-0.32963"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.55641"
                        y3="-0.38479"
                        z3="-0.00475"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.52863"
                        y3="-1.88312"
                        z3="-0.2022"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.81009"
                        y3="1.88924"
                        z3="-0.06231"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.08335"
                        y3="0.95432"
                        z3="0.0868"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.17382"
                        y3="2.07441"
                        z3="0.05964"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.48703"
                        y3="-1.46941"
                        z3="0.02805"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.49228"
                        y3="1.16195"
                        z3="0.20587"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.86625"
                        y3="-1.2467"
                        z3="0.14485"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.37828"
                        y3="0.07937"
                        z3="0.23512"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.41995"
                        y3="-1.09334"
                        z3="-1.71697"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.11568"
                        y3="-0.11706"
                        z3="-0.24887"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.75586"
                        y3="2.52243"
                        z3="-0.50347"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.29664"
                        y3="-3.05779"
                        z3="-0.3911"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.16573"
                        y3="-2.77079"
                        z3="-0.16141"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.15988"
                        y3="2.76873"
                        z3="-0.06611"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.58893"
                        y3="3.08611"
                        z3="0.14046"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.13011"
                        y3="-2.50112"
                        z3="-0.04078"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.88862"
                        y3="-2.38018"
                        z3="0.76694"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.86967"
                        y3="2.18928"
                        z3="0.27357"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.26781"
                        y3="-0.06404"
                        z3="1.94765"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.55452"
                        y3="-2.09878"
                        z3="0.1660"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.05774"
                        y3="3.21523"
                        z3="-0.36314"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.45692"
                        y3="0.2464"
                        z3="0.32588"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C 18 H 14 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</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/C18H14O3/c19-16-9-15-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(15)17(20)18(16)21/h1-9,17-21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,18,17,15,14,12,10,16,13,9,8,5,6,11,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOOCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s6;s8;s6;s3s7s10;s5;s9;s9s12;s8;s13;s15s16;s13;s16;s18;s19s20;s4;s7;s10;s12;s14;s15;s17;s18;s1;s19;s2;s20;s3;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-10713.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=000186306-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">000186306</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000468 0.000100 0.018997 0.002956</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.943691e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1543.3978021587</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="3.693803"
                                 y3="-2.460404"
                                 z3="-0.208105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.124563"
                                 y3="-0.350207"
                                 z3="1.533827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.464235"
                                 y3="2.320313"
                                 z3="-0.23182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.221633"
                                 y3="-1.141143"
                                 z3="-0.627638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.721831"
                                 y3="-0.940757"
                                 z3="-0.38869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.197454"
                                 y3="0.374836"
                                 z3="-0.302846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.06529"
                                 y3="-0.051901"
                                 z3="0.072743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.228891"
                                 y3="0.568036"
                                 z3="-0.169283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.106778"
                                 y3="-0.581189"
                                 z3="-0.127572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.141424"
                                 y3="1.507267"
                                 z3="-0.355305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.490897"
                                 y3="1.316087"
                                 z3="-0.203307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.855833"
                                 y3="-2.05799"
                                 z3="-0.329634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.556412"
                                 y3="-0.384794"
                                 z3="-0.004748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.528626"
                                 y3="-1.883122"
                                 z3="-0.202202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.810092"
                                 y3="1.889236"
                                 z3="-0.062307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.083349"
                                 y3="0.954318"
                                 z3="0.0868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.17382"
                                 y3="2.074411"
                                 z3="0.059642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.487027"
                                 y3="-1.469408"
                                 z3="0.028045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.492283"
                                 y3="1.161954"
                                 z3="0.205869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.866249"
                                 y3="-1.246701"
                                 z3="0.144852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.378279"
                                 y3="0.079368"
                                 z3="0.235124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.419951"
                                 y3="-1.093339"
                                 z3="-1.716971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.115683"
                                 y3="-0.117057"
                                 z3="-0.248871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.75586"
                                 y3="2.522431"
                                 z3="-0.503473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.29664"
                                 y3="-3.057789"
                                 z3="-0.391096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.165734"
                                 y3="-2.770794"
                                 z3="-0.161408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.159881"
                                 y3="2.76873"
                                 z3="-0.066109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.588927"
                                 y3="3.086107"
                                 z3="0.140461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.130113"
                                 y3="-2.501117"
                                 z3="-0.040779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.888615"
                                 y3="-2.380175"
                                 z3="0.766936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.869666"
                                 y3="2.189279"
                                 z3="0.273572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.26781"
                                 y3="-0.064037"
                                 z3="1.947647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.554516"
                                 y3="-2.098778"
                                 z3="0.166001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.057738"
                                 y3="3.215231"
                                 z3="-0.363135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.456917"
                                 y3="0.246398"
                                 z3="0.32588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14O3/c19-16-9-15-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(15)17(20)18(16)21/h1-9,17-21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,18,17,15,14,12,10,16,13,9,8,5,6,11,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOOCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s6;s8;s6;s3s7s10;s5;s9;s9s12;s8;s13;s15s16;s13;s16;s18;s19s20;s4;s7;s10;s12;s14;s15;s17;s18;s1;s19;s2;s20;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.769984 0.000000 4.842456 3.219404 0.000000 1.462669 2.472406 3.698974 0.000000 2.496119 3.133360 4.263797 1.531880 0.000000 3.778799 3.530867 3.802865 2.549702 1.418846 0.000000 2.453113 1.492403 2.424730 1.545555 2.548487 2.923637 0.000000 4.955854 4.764065 5.009972 3.877821 2.475866 1.445554 4.345445 0.000000 5.155920 5.493681 6.282179 4.393035 2.863302 2.500838 5.202938 1.446770 0.000000 4.263093 3.309361 2.464091 2.873168 2.483947 1.475206 2.513064 2.556394 3.868375 0.000000 3.781941 2.489117 1.398810 2.508095 2.873553 2.481077 1.509146 3.794412 4.974335 1.371397 0.000000 2.868934 4.132022 5.674475 2.554687 1.414797 2.456840 3.806168 2.845760 2.464470 3.790048 4.282980 0.000000 6.588983 6.855934 7.527194 5.860534 4.331266 3.841537 6.630517 2.520379 1.468024 5.076657 6.285091 3.814256 0.000000 4.261713 5.197672 6.526745 3.846553 2.446914 2.843916 4.953083 2.469636 1.426485 4.318257 5.137266 1.401265 2.529010 0.000000 6.263042 5.649210 5.294628 5.075195 3.811302 2.526165 5.249343 1.447345 2.489032 2.990517 4.341300 4.292710 2.867779 3.785430 0.000000 7.594543 7.466570 7.676815 6.682378 5.187211 4.337384 7.219121 2.891837 2.512085 5.272520 6.590580 4.976401 1.441966 3.828994 2.462519 0.000000 7.420595 6.908084 6.648999 6.318469 4.946548 3.792814 6.591500 2.470692 2.868072 4.372089 5.721295 5.138781 2.489621 4.293867 1.381635 1.443118 0.000000 7.252735 7.839406 8.812042 6.748614 5.252175 5.045303 7.684323 3.847800 2.545336 6.378637 7.516910 4.397135 1.429513 2.996049 4.295886 2.457815 3.779440 0.000000 8.961298 8.848737 9.041713 8.093423 6.587117 5.766407 8.644259 4.320878 3.822483 6.666350 7.995145 6.265552 2.486842 5.014936 3.762896 1.429120 2.495843 2.822451 0.000000 8.652869 9.141535 9.996169 8.125375 6.616726 6.292719 9.011389 4.989693 3.827629 7.545991 8.748199 5.798754 2.469941 4.397778 5.131221 2.833123 4.276239 1.401961 2.438277 0.000000 9.431308 9.600790 10.105194 8.728831 7.200095 6.604315 9.445877 5.188308 4.337465 7.676812 8.965711 6.614484 2.869829 5.249929 4.922644 2.460537 3.778829 2.453247 1.399227 1.424353 0.000000 2.054395 3.408286 3.866422 1.108270 2.161301 3.015755 2.168901 4.297622 4.824911 3.201862 2.846321 3.070823 6.257049 4.302272 5.433869 7.052617 6.669428 7.133923 8.449089 8.494175 9.088166 0.000000 2.741292 2.052971 2.522984 2.186239 3.495177 3.949353 1.100457 5.388892 6.240926 3.390571 2.167004 4.681887 7.680646 5.914337 6.258980 8.275545 7.618042 8.712758 9.703384 10.053362 10.506954 2.446212 0.000000 5.354578 4.244219 2.729458 3.947871 3.465257 2.228056 3.506091 2.805455 4.238921 1.095980 2.134413 4.671244 5.224593 4.971774 2.679491 5.121069 3.995023 6.610987 6.433767 7.647157 7.576940 4.161198 4.280202 0.000000 2.477245 4.362737 6.243637 2.726735 2.159310 3.435191 4.112898 3.939931 3.461129 4.642702 4.897022 1.094389 4.705335 2.178789 5.386973 5.959001 6.211822 5.057875 7.188479 6.445811 7.401922 3.182052 4.822159 5.600211 0.000000 4.869663 6.059728 7.590842 4.703416 3.426182 3.936960 5.900069 3.467784 2.190660 5.410794 6.195851 2.150145 2.766139 1.093404 4.674632 4.197060 4.953899 2.667939 5.164042 4.013784 5.101588 5.124660 6.819543 6.055654 2.489660 0.000000 6.497298 5.535704 4.648762 5.199717 4.171953 2.762088 5.082058 2.204192 3.481716 2.640251 3.931561 4.939468 3.961293 4.668428 1.093754 3.444145 2.133973 5.388931 4.628759 6.190161 5.878358 5.518706 6.016041 1.980408 6.014598 5.630910 0.000000 8.387966 7.669464 7.104374 7.226495 5.922691 4.678054 7.357329 3.465024 3.964551 5.011461 6.341562 6.208792 3.474089 5.390315 2.153571 2.189031 1.096528 4.644560 2.707288 4.894838 4.102429 7.551453 8.353015 4.428268 7.288871 6.034890 2.458386 0.000000 6.826089 7.728915 8.997600 6.522163 5.108535 5.202655 7.601669 4.225317 2.790617 6.629870 7.644294 4.020891 2.193001 2.678752 4.965698 3.458106 4.675472 1.093868 3.915920 2.149927 3.433551 6.906142 8.586047 7.023023 4.475349 1.986470 6.049315 5.616298 0.000000 0.997544 2.182788 4.839777 1.981137 2.846462 3.997107 2.435976 5.149982 5.384278 4.407302 3.842122 3.240993 6.790833 4.549539 6.402606 7.758203 7.556237 7.468303 9.115971 8.849825 9.602474 2.836439 2.767537 5.495282 2.918653 5.153722 6.602689 8.498898 7.066086 0.000000 9.756258 9.430450 9.348492 8.796193 7.326906 6.358805 9.213938 4.935721 4.689961 7.072200 8.419554 7.154334 3.471953 5.971218 4.084481 2.179665 2.706759 3.918924 1.096539 3.438392 2.170689 9.135403 10.261546 6.679250 8.123844 6.205694 4.757439 2.454341 5.012452 9.890946 0.000000 3.251355 0.993562 3.444798 2.791842 2.935500 3.089288 2.037495 4.136161 4.869394 3.006880 2.565368 3.870335 6.151121 4.726928 4.948179 6.696045 6.144010 7.161547 8.047104 8.414968 8.815223 3.809466 2.870912 3.870891 4.279928 5.606332 4.881480 6.891349 7.129279 2.672821 8.608047 0.000000 9.262944 9.930409 10.957281 8.863843 7.388770 7.206086 9.835602 5.965450 4.708677 8.514858 9.675598 6.429611 3.457676 5.043972 6.202092 3.928656 5.371771 2.165560 3.429621 1.095534 2.186357 9.224833 10.860593 8.674409 6.940346 4.451989 7.269704 5.973140 2.466245 9.466416 4.343734 9.227560 0.000000 5.689404 4.039218 0.991646 4.443763 4.767531 4.031464 3.296088 5.041866 6.414088 2.566995 1.988367 6.169293 7.538939 6.859580 5.054160 7.503952 6.349215 8.889451 8.811502 9.990217 9.961424 4.561077 3.498063 2.407968 6.853847 7.947191 4.251576 6.666966 9.189437 5.710887 9.008691 4.088679 10.996095 0.000000 10.518984 10.666902 11.130306 9.823889 8.295292 7.681223 10.529478 6.255953 5.432725 8.716953 10.019146 7.695207 3.965055 6.321263 5.893746 3.455325 4.664486 3.442810 2.170814 2.189141 1.095261 10.174510 11.592563 8.562585 8.458685 6.110443 6.794739 4.802049 4.330231 10.682858 2.509360 9.863915 2.517884 10.947451 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H14O3</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="3.521559"
                                 y3="-2.445036"
                                 z3="-0.130997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.938486"
                                 y3="-0.316713"
                                 z3="1.592146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.296802"
                                 y3="2.334481"
                                 z3="-0.19876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.054505"
                                 y3="-1.129925"
                                 z3="-0.568885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.552784"
                                 y3="-0.92569"
                                 z3="-0.345768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.028921"
                                 y3="0.391201"
                                 z3="-0.278766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.892805"
                                 y3="-0.033993"
                                 z3="0.127479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.398393"
                                 y3="0.58706"
                                 z3="-0.160278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.277735"
                                 y3="-0.560889"
                                 z3="-0.114294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.974426"
                                 y3="1.522184"
                                 z3="-0.334715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.322273"
                                 y3="1.331465"
                                 z3="-0.168392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.685203"
                                 y3="-2.041474"
                                 z3="-0.282675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.728236"
                                 y3="-0.36193"
                                 z3="-0.006791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.700188"
                                 y3="-1.864048"
                                 z3="-0.16974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.979264"
                                 y3="1.909834"
                                 z3="-0.072723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.254688"
                                 y3="0.978543"
                                 z3="0.065641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.343866"
                                 y3="2.097489"
                                 z3="0.034808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.660161"
                                 y3="-1.44532"
                                 z3="0.029105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.664446"
                                 y3="1.188667"
                                 z3="0.16964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.040173"
                                 y3="-1.220176"
                                 z3="0.130953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.551719"
                                 y3="0.107227"
                                 z3="0.202384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.262777"
                                 y3="-1.093943"
                                 z3="-1.656814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.946019"
                                 y3="-0.103498"
                                 z3="-0.183835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.591209"
                                 y3="2.536042"
                                 z3="-0.497227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.125584"
                                 y3="-3.042256"
                                 z3="-0.329433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.3385"
                                 y3="-2.750678"
                                 z3="-0.125273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.328194"
                                 y3="2.78867"
                                 z3="-0.079995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.758712"
                                 y3="3.110353"
                                 z3="0.101029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.303634"
                                 y3="-2.478016"
                                 z3="-0.025438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.707564"
                                 y3="-2.354557"
                                 z3="0.844866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.041435"
                                 y3="2.216985"
                                 z3="0.222923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.078279"
                                 y3="-0.025389"
                                 z3="1.995061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.729428"
                                 y3="-2.071379"
                                 z3="0.15493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.892384"
                                 y3="3.228298"
                                 z3="-0.343327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.630977"
                                 y3="0.276157"
                                 z3="0.281517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14O3/c19-16-9-15-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(15)17(20)18(16)21/h1-9,17-21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,18,17,15,14,12,10,16,13,9,8,5,6,11,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOOCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s6;s8;s6;s3s7s10;s5;s9;s9s12;s8;s13;s15s16;s13;s16;s18;s19s20;s4;s7;s10;s12;s14;s15;s17;s18;s1;s19;s2;s20;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7602009 0.1717783 0.1449994</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= 11935 NPrTT= 61908 LenC2= 10421 LenP2D= 34056.</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= 238 RedAO= T EigKep= 1.74D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35.</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">-918.523571259995</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.591905849539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068334589545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.769300539610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177394690070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.794955601267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025655061658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.806434697979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011479096711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809475400240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003040702261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809519226874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043826634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809546654410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027427536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809548147572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001493162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809666327812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118180240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809666573814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809666602035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809666854731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809666872068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809666873250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809666873258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809666873262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.809666873316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-918.809666873</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.142946637135e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.228548150796e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.852046018050e+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=411477101.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191800 IEndB=      191800 NGot=   939524096 MDV=   534872836</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534872836 LenY=   534815751</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=  28441 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523504 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=411295761.</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= 28441 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.21D+03 1.98D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.01D+02 1.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.23D+00 1.03D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.13D-03 2.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.58D-07 2.91D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.67D-11 3.36D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 5.63D-15 7.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 525 with 108 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 227.71 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">372.154 9.046 215.802 -9.253 0.326 95.189</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">743.021 26.169 486.276 -22.296 3.748 158.114</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">PT3165.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  9 17:48:06 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.81433 -18.78055 -18.75814 -9.98494 -9.97117 -9.96276 -9.93052 -9.92575 -9.92421 -9.92382 -9.92142 -9.92107 -9.91699 -9.91305 -9.91235 -9.91185 -9.91142 -9.91075 -9.91037 -9.90793 -9.90596 -0.99221 -0.95165 -0.92215 -0.81062 -0.78685 -0.75254 -0.73785 -0.70381 -0.69975 -0.67170 -0.66413 -0.65010 -0.59774 -0.58002 -0.57269 -0.55190 -0.54830 -0.52078 -0.50150 -0.48113 -0.47737 -0.45407 -0.44327 -0.44267 -0.43686 -0.42112 -0.41500 -0.39712 -0.39317 -0.38637 -0.37860 -0.37236 -0.36788 -0.36475 -0.35499 -0.34978 -0.33830 -0.32928 -0.32436 -0.32106 -0.30412 -0.29712 -0.29038 -0.28528 -0.27970 -0.27229 -0.24953 -0.24678 -0.22665 -0.22229 -0.20303 -0.18528</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.08535 -0.07296 -0.04806 -0.03064 0.00738 0.01582 0.02494 0.04442 0.07186 0.07648 0.08536 0.09186 0.10203 0.11245 0.11797 0.12343 0.12861 0.13414 0.13660 0.13753 0.15550 0.15890 0.16021 0.17482 0.18617 0.19022 0.19504 0.20851 0.20888 0.21526 0.22057 0.22399 0.23058 0.23400 0.24997 0.26005 0.26936 0.27711 0.28086 0.28281 0.28625 0.29354 0.29671 0.30361 0.31163 0.31500 0.33035 0.33484 0.33758 0.33840 0.34373 0.35153 0.35720 0.35954 0.36248 0.36750 0.37129 0.37461 0.37845 0.38216 0.39152 0.39540 0.39943 0.40354 0.41042 0.41587 0.42631 0.42794 0.43210 0.43552 0.45280 0.46637 0.47289 0.47866 0.48856 0.49258 0.50517 0.51702 0.52135 0.53432 0.54362 0.55962 0.57448 0.58019 0.59100 0.60325 0.61223 0.61477 0.62053 0.62765 0.64037 0.65248 0.65507 0.66581 0.67601 0.68249 0.70990 0.72982 0.73735 0.76897 0.80008 0.81714 0.82253 0.83689 0.85640 0.86050 0.87698 0.91402 0.92185 0.92878 0.94210 0.95097 0.95587 0.96728 0.97377 0.98944 0.99646 1.00849 1.01792 1.02153 1.02521 1.04982 1.06844 1.07720 1.10375 1.14111 1.14880 1.16252 1.19006 1.20734 1.22712 1.24522 1.25552 1.26343 1.29001 1.35230 1.37150 1.38744 1.43056 1.45799 1.51271 1.65933 1.74935 1.75492 22.24862 22.43173 22.47766 22.51387 22.56610 22.57087 22.59481 22.61626 22.63664 22.66102 22.68081 22.70009 22.71967 22.75462 22.76262 22.77988 22.78302 22.82284 41.48392 41.50901 41.52733</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.437594 -0.444673 -0.406229 -0.185909 0.172588 0.140563 -0.316343 0.256258 0.279998 -0.507068 0.242678 -0.418618 0.154367 -0.431520 -0.429283 0.435630 -0.515391 -0.347703 -0.440226 -0.259178 -0.251867 0.256632 0.286185 0.217022 0.278797 0.226511 0.215109 0.234349 0.222801 0.358263 0.241944 0.355644 0.228648 0.357194 0.230423</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 C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.079331 -0.089029 -0.049036 0.070723 0.172588 0.140563 -0.030157 0.256258 0.279998 -0.290046 0.242678 -0.139821 0.154367 -0.205009 -0.214174 0.435630 -0.281042 -0.124902 -0.198282 -0.030530 -0.021444</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">-1.02266757e+00 1.22795255e+00 -1.69005667e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.72153828e+02 9.04616267e+00 2.15801606e+02 -9.25329600e+00 3.26144228e-01 9.51890524e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.0218 -0.0007 -0.0004 -0.0003 3.7038 7.5237 43.1785 52.8569 88.5057</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">43.1619 52.8495 88.5049 109.7159 135.8126 150.8837 212.4645 217.0185 242.8043 250.1901 273.6641 305.4231 316.3170 333.7874 347.9113 403.1958 412.0050 440.0574 444.2274 472.0107 493.0022 502.0192 516.9892 536.9383 541.3716 560.6179 578.4467 583.6665 618.6888 636.0975 668.4447 719.0797 729.8880 752.4567 763.0387 772.7273 799.0539 830.3110 836.3218 847.4511 861.1708 866.2966 886.8550 890.9150 925.2803 951.7736 955.3881 976.3262 984.9992 992.4154 1010.7750 1037.3012 1050.1024 1068.0793 1116.9162 1138.8156 1172.8719 1177.3924 1180.9432 1204.3745 1214.3724 1225.6708 1235.3446 1247.0461 1251.9389 1260.3014 1274.6950 1305.1111 1325.6478 1357.7670 1365.7457 1374.3853 1387.5080 1404.8906 1419.2302 1422.2689 1447.1466 1455.4451 1500.5335 1536.6469 1576.2060 1588.3433 1615.3825 1625.7375 1635.7055 2994.4371 3098.7236 3122.2158 3124.1253 3129.9194 3134.1875 3145.1272 3153.2630 3161.1056 3164.9289 3170.7355 3463.3282 3534.0557 3547.9128</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">5.5088 5.1252 5.3468 4.0272 5.7531 5.9441 3.9235 4.5411 5.5953 5.7483 4.8629 4.5059 3.3039 5.2564 1.2838 4.4557 3.6988 3.3914 1.3203 5.0069 3.3024 5.4943 3.9715 3.2605 1.3948 6.9560 3.0909 3.8967 4.3641 4.7254 5.3489 2.7982 5.7052 2.7543 1.5939 3.7705 1.9222 2.5062 1.6048 2.4381 2.2790 3.7314 2.9886 2.4339 4.1922 4.5140 1.3881 1.4006 1.3922 1.3533 3.6613 2.2918 2.9454 3.1570 1.7833 1.5079 1.2471 1.1642 1.1829 1.9422 1.3892 1.4010 2.0420 1.6229 1.7884 1.8163 1.8389 1.9022 2.2815 1.3956 1.3375 2.2564 3.9249 5.8926 2.3684 2.2543 3.8003 2.3978 3.3534 4.4433 7.6909 6.6120 6.3479 6.6113 7.7241 1.0831 1.0872 1.0870 1.0874 1.0902 1.0885 1.0890 1.0925 1.0939 1.0992 1.0955 1.0646 1.0660 1.0656</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0060 0.0084 0.0247 0.0286 0.0625 0.0797 0.1044 0.1260 0.1944 0.2120 0.2146 0.2476 0.1948 0.3450 0.0916 0.4268 0.3699 0.3869 0.1535 0.6572 0.4729 0.8158 0.6254 0.5538 0.2408 1.2881 0.6093 0.7821 0.9842 1.1265 1.4081 0.8525 1.7908 0.9188 0.5468 1.3265 0.7231 1.0180 0.6613 1.0317 0.9958 1.6499 1.3849 1.1382 2.1147 2.4092 0.7465 0.7866 0.7958 0.7853 2.2039 1.4529 1.9136 2.1219 1.3107 1.1522 1.0108 0.9509 0.9720 1.6599 1.2071 1.2401 1.8360 1.4869 1.6515 1.6997 1.7604 1.9090 2.3622 1.5158 1.4698 2.5112 4.4519 6.8524 2.8107 2.6868 4.6891 2.9926 4.4487 6.1817 11.2578 9.8281 9.7595 10.2953 12.1762 5.7222 6.1507 6.2432 6.2530 6.2923 6.2998 6.3466 6.4004 6.4401 6.4869 6.4888 7.5235 7.8440 7.9028</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.1641 0.9876 2.1122 0.4724 0.7535 2.3941 4.8211 1.8627 1.7412 5.2351 3.9371 1.0357 2.3862 12.6231 41.5461 6.7655 2.3473 19.4301 134.4496 2.8315 1.0398 1.4042 2.2469 28.0286 105.2539 0.0598 7.4934 13.4516 13.3403 0.6841 31.7305 3.8084 25.2249 1.8917 47.5118 73.3302 9.0117 3.0924 93.0351 1.6216 1.7576 8.5518 21.2695 38.7646 35.4923 13.0715 4.0128 2.9282 1.0153 0.7672 89.7959 14.0128 73.0341 13.4478 292.7659 5.5163 1.3474 7.7139 46.5541 4.8685 5.0064 26.3059 4.3304 20.1679 2.4137 28.4345 4.2997 14.0335 4.4242 57.7626 18.7947 28.3218 8.9952 1.7937 7.6743 4.5569 9.0458 31.9707 5.9082 1.8403 33.3400 8.8819 3.3482 19.1723 152.1877 13.8197 14.0445 0.5112 14.5194 12.4591 7.8713 4.0308 24.5304 36.5328 13.1785 29.9826 29.4534 9.9639 53.4316</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                             units="nonsi:hartree">-918.522143</scalar>
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                             units="nonsi:hartree">-918.581904</scalar>
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.918</scalar>
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                        <array dataType="xsd:double" id="a1.66" size="3">0.000075404 0.000051738 0.000022013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000036470 0.000006198 0.000006925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">0.000038220 -0.000045948 0.000009912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">-0.000025598 -0.000027096 0.000007151</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="4.124563"
                        y3="-0.350207"
                        z3="1.533827"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.464235"
                        y3="2.320313"
                        z3="-0.23182"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.221633"
                        y3="-1.141143"
                        z3="-0.627638"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.721831"
                        y3="-0.940757"
                        z3="-0.38869"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.197454"
                        y3="0.374836"
                        z3="-0.302846"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.06529"
                        y3="-0.051901"
                        z3="0.072743"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.228891"
                        y3="0.568036"
                        z3="-0.169283"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.106778"
                        y3="-0.581189"
                        z3="-0.127572"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.141424"
                        y3="1.507267"
                        z3="-0.355305"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.490897"
                        y3="1.316087"
                        z3="-0.203307"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.855833"
                        y3="-2.05799"
                        z3="-0.329634"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.556412"
                        y3="-0.384794"
                        z3="-0.004748"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.528626"
                        y3="-1.883122"
                        z3="-0.202202"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.810092"
                        y3="1.889236"
                        z3="-0.062307"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.083349"
                        y3="0.954318"
                        z3="0.0868"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.17382"
                        y3="2.074411"
                        z3="0.059642"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.487027"
                        y3="-1.469408"
                        z3="0.028045"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.492283"
                        y3="1.161954"
                        z3="0.205869"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.866249"
                        y3="-1.246701"
                        z3="0.144852"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.378279"
                        y3="0.079368"
                        z3="0.235124"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.419951"
                        y3="-1.093339"
                        z3="-1.716971"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.115683"
                        y3="-0.117057"
                        z3="-0.248871"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.75586"
                        y3="2.522431"
                        z3="-0.503473"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.29664"
                        y3="-3.057789"
                        z3="-0.391096"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.165734"
                        y3="-2.770794"
                        z3="-0.161408"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.159881"
                        y3="2.76873"
                        z3="-0.066109"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.588927"
                        y3="3.086107"
                        z3="0.140461"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.130113"
                        y3="-2.501117"
                        z3="-0.040779"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.888615"
                        y3="-2.380175"
                        z3="0.766936"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.869666"
                        y3="2.189279"
                        z3="0.273572"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.26781"
                        y3="-0.064037"
                        z3="1.947647"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.554516"
                        y3="-2.098778"
                        z3="0.166001"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.057738"
                        y3="3.215231"
                        z3="-0.363135"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.456917"
                        y3="0.246398"
                        z3="0.32588"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H14O3/c19-16-9-15-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(15)17(20)18(16)21/h1-9,17-21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,18,17,15,14,12,10,16,13,9,8,5,6,11,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:35OOOCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s6;s8;s6;s3s7s10;s5;s9;s9s12;s8;s13;s15s16;s13;s16;s18;s19s20;s4;s7;s10;s12;s14;s15;s17;s18;s1;s19;s2;s20;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
