<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000190194</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-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="3.4453"
                        y3="-1.78682"
                        z3="0.95831"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.4160"
                        y3="0.36517"
                        z3="0.32138"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.22117"
                        y3="-0.7087"
                        z3="0.03146"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.72486"
                        y3="-0.44681"
                        z3="0.07056"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.01476"
                        y3="0.53427"
                        z3="0.55348"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.24486"
                        y3="0.87716"
                        z3="-0.16446"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.83381"
                        y3="-1.47638"
                        z3="0.29417"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.66109"
                        y3="-1.14555"
                        z3="-1.36583"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.05237"
                        y3="0.06847"
                        z3="0.03062"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.56614"
                        y3="-1.2360"
                        z3="0.28297"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.50377"
                        y3="1.81831"
                        z3="-0.0360"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.11967"
                        y3="1.11608"
                        z3="-0.18971"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.21171"
                        y3="1.96964"
                        z3="-0.35341"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.49127"
                        y3="0.30166"
                        z3="0.00891"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.49679"
                        y3="-2.31668"
                        z3="0.52537"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.37189"
                        y3="-0.78066"
                        z3="0.24646"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.83606"
                        y3="-2.09945"
                        z3="0.50795"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.0425"
                        y3="1.58671"
                        z3="-0.24427"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.77599"
                        y3="-0.56314"
                        z3="0.22694"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.40974"
                        y3="1.78026"
                        z3="-0.25967"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.28592"
                        y3="0.69546"
                        z3="-0.02194"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.9649"
                        y3="0.5628"
                        z3="1.67391"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.21009"
                        y3="-2.48338"
                        z3="0.49664"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.13496"
                        y3="-2.06406"
                        z3="-1.6620"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.43145"
                        y3="-0.38199"
                        z3="-2.11782"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.73316"
                        y3="-1.36538"
                        z3="-1.40729"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.24382"
                        y3="2.6079"
                        z3="-0.15038"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.49455"
                        y3="2.12458"
                        z3="-0.37259"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.82165"
                        y3="2.90608"
                        z3="-0.75362"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.40975"
                        y3="-1.95409"
                        z3="1.05339"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.08561"
                        y3="-3.30667"
                        z3="0.72375"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.54241"
                        y3="-2.90885"
                        z3="0.69059"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.62833"
                        y3="0.45989"
                        z3="-0.63122"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.3694"
                        y3="2.42549"
                        z3="-0.42712"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.4441"
                        y3="-1.40323"
                        z3="0.41149"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.82601"
                        y3="2.76736"
                        z3="-0.45403"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.36121"
                        y3="0.86554"
                        z3="-0.03738"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <formula concise="C 19 H 16 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.20209999999986</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/C19H16O2/c1-19(21)17-11-13-7-6-12-4-2-3-5-15(12)16(13)10-14(17)8-9-18(19)20/h2-11,18,20-21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,21,20,19,18,17,15,13,11,12,7,16,10,6,14,9,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s3;;s7s9;s5;s6s9;s6s11;s9;s10;s14;s15s16;s14;s16;s18;s19s20;s5;s7;s8;s8;s8;s11;s12;s13;s1;s15;s17;s2;s18;s19;s20;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-16692.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=000190194.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">000190194</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">3 30 5 33 4 5 8 6 7 11 22 12 13 10 23 24 25 26 10 12 14 15 13 27 28 29 16 18 17 31 17 19 32 20 34 21 35 21 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4393 0.9835 1.4304 0.9806 1.5196 1.5644 1.5287 1.4278 1.3799 1.5024 1.1219 1.3855 1.471 1.4205 1.0939 1.0992 1.096 1.0952 1.4148 1.4198 1.4578 1.4466 1.3391 1.0882 1.0914 1.0905 1.4154 1.421 1.3569 1.0902 1.4473 1.421 1.0897 1.381 1.0909 1.3806 1.0891 1.4146 1.0888 1.0888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">3 5 1 1 1 4 4 5 3 3 6 2 2 2 3 3 11 4 4 12 4 4 10 3 3 3 24 24 25 10 10 12 7 7 9 5 5 13 6 6 9 6 6 11 9 9 16 10 10 17 14 14 17 15 15 16 14 14 20 16 16 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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="68">30 33 4 5 8 5 8 8 6 7 7 3 11 22 11 22 22 12 13 13 10 23 23 24 25 26 25 26 26 12 14 14 9 15 15 13 27 27 9 28 28 11 29 29 16 18 18 17 31 31 17 19 19 16 32 32 20 34 34 21 35 35 21 36 36 20 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">110.0204 110.9993 105.418 107.5344 109.253 110.7327 110.864 112.7116 119.1189 120.761 120.0977 110.4189 111.7498 102.0408 112.0603 109.3238 110.7926 119.6036 119.2645 121.1238 120.5896 119.652 119.7521 110.3248 111.5778 111.9424 107.2779 106.8964 108.6003 118.8293 119.2974 121.8729 119.7445 120.417 119.8384 121.1819 115.4705 123.3177 121.124 120.0461 118.8277 121.3193 116.7294 121.9487 119.2934 122.0171 118.6896 120.8792 117.7895 121.3311 119.7852 119.698 120.5168 120.9049 121.248 117.847 120.8496 119.0678 120.0826 120.4635 119.0618 120.4747 120.2577 120.5035 119.2388 120.0416 120.647 119.3114</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">30 30 30 33 33 33 1 1 5 5 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 5 5 5 3 3 7 7 3 3 6 6 2 2 3 3 22 22 4 4 13 13 4 4 12 12 4 4 23 23 12 12 14 14 10 10 14 14 10 10 12 12 7 7 9 9 5 5 27 27 9 9 18 18 9 9 16 16 10 10 31 31 14 14 19 19 14 14 17 17 14 14 34 34 16 16 35 35 18 18 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 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="108">3 3 3 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 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="108">4 5 8 3 11 22 6 7 6 7 6 7 2 11 22 2 11 22 2 11 22 24 25 26 24 25 26 24 25 26 12 13 12 13 10 23 10 23 13 27 13 27 13 27 9 28 9 28 11 29 11 29 9 15 9 15 7 15 7 15 6 28 6 28 16 18 16 18 17 31 17 31 6 29 6 29 17 19 17 19 20 34 20 34 16 32 16 32 15 32 15 32 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-174.4295 -56.2488 66.3837 72.5339 -52.9167 -171.334 149.2236 -32.4971 33.2118 -148.5089 -92.6664 85.6129 74.3065 -160.4188 -37.1888 -171.0031 -45.7284 77.5017 -46.1657 79.109 -157.661 56.2048 175.3539 -62.7006 -59.5482 59.6008 -178.4537 175.6861 -65.1648 56.7807 177.164 -3.8589 -1.127 177.8501 -177.7592 3.1628 0.5034 -178.5746 156.4245 -25.501 31.8852 -150.0403 -90.5131 87.5614 0.7763 -179.7626 -178.1812 1.2799 -14.2546 166.3259 164.7065 -14.7131 0.4685 -179.6485 179.5456 -0.5714 -0.8116 179.3047 179.4248 -0.459 0.1867 -179.2809 179.9439 0.4764 0.2707 -179.7283 -179.4855 0.5156 -179.5532 0.5781 0.3298 -179.539 -1.2781 178.1109 -179.1978 0.1913 0.0516 -179.9827 -179.9494 0.0163 179.9758 -0.0645 -0.0232 179.9365 -0.0007 -179.9459 179.8634 -0.0819 -0.189 179.758 179.8456 -0.2074 0.0013 -179.9742 179.9667 -0.0088 0.0123 179.9853 -179.9469 0.0261 -0.0125 -179.9868 179.9627 -0.0116 0.0058 179.9804 -179.9676 0.0071</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 12561 NPrTT= 64750 LenC2= 11003 LenP2D= 35890.</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= 242 RedAO= T EigKep= 2.14D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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 222</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="105">0.00381 0.00515 0.00898 0.01144 0.01290 0.01388 0.01560 0.01585 0.01606 0.01682 0.01703 0.01738 0.01759 0.01825 0.01894 0.01973 0.01985 0.02010 0.02019 0.02063 0.02077 0.02089 0.02106 0.02112 0.02149 0.02199 0.02217 0.02252 0.04465 0.05381 0.05419 0.05761 0.06055 0.06439 0.07930 0.08030 0.12116 0.14251 0.15747 0.15935 0.15984 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16020 0.16112 0.16427 0.16631 0.18890 0.21057 0.21993 0.22407 0.22721 0.23163 0.23530 0.24173 0.24515 0.24777 0.24998 0.25710 0.27181 0.29192 0.30384 0.31189 0.31528 0.33800 0.33903 0.34190 0.34370 0.34441 0.34671 0.34751 0.34780 0.34823 0.34875 0.34926 0.34955 0.34992 0.35182 0.35936 0.36156 0.37511 0.38032 0.39114 0.39442 0.39635 0.40081 0.40552 0.41376 0.42276 0.42755 0.43724 0.46827 0.47267 0.48335 0.48810 0.50677 0.51158 0.51909 0.55138</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.21406063D-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">0.00146140 0.00000151 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000133 0.00000062 0.00000062</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="216">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="216">2.78550 1.87767 2.79505 1.87412 2.88878 2.94296 2.93640 2.72153 2.63140 2.86294 2.09369 2.65902 2.78255 2.70426 2.06888 2.08270 2.08792 2.09065 2.72807 2.69488 2.76988 2.72781 2.58031 2.07256 2.07007 2.07314 2.72921 2.70091 2.61252 2.07121 2.73123 2.70167 2.07187 2.64890 2.06816 2.64434 2.07233 2.69236 2.07028 2.06986 1.85910 1.89411 1.88991 1.89221 1.90229 1.91907 1.90701 1.95222 2.06925 2.12478 2.08607 1.92648 1.97302 1.79448 1.95826 1.87589 1.92654 2.08500 2.08047 2.11716 2.11826 2.07651 2.08836 1.89982 1.95080 1.93463 1.89365 1.88018 1.90298 2.05555 2.08086 2.14673 2.09022 2.10206 2.09088 2.10013 2.04893 2.12993 2.13061 2.05825 2.09409 2.11792 2.06157 2.10227 2.07850 2.14620 2.05849 2.11262 2.06563 2.10494 2.09045 2.08957 2.10316 2.11303 2.10390 2.06626 2.11939 2.09444 2.06936 2.11207 2.07133 2.09979 2.10071 2.09146 2.09101 2.08614 2.10209 2.09496 -2.94325 -0.86171 1.26713 1.33894 -0.87044 -2.94754 2.73339 -0.49301 0.66886 -2.55754 -1.47999 1.57680 1.15404 -2.91154 -0.79048 -3.06604 -0.84843 1.27262 -0.94396 1.27364 -2.88849 1.06273 -3.12907 -1.00221 -0.99935 1.09203 -3.06429 -3.12836 -1.03697 1.08989 3.02427 -0.15252 -0.03444 3.07195 -3.04181 0.11000 0.01417 -3.11719 2.75409 -0.48377 0.56169 -2.67618 -1.53010 1.51523 0.02438 -3.14072 -3.08124 0.03684 -0.20794 2.99075 2.89779 -0.18672 0.01649 -3.13274 -3.13539 -0.00144 -0.02630 3.12289 3.12518 -0.00882 0.00592 -3.11169 3.13722 0.01961 0.00624 -3.13535 -3.12492 0.01667 -3.12817 0.01261 0.00578 -3.13663 -0.01784 3.06534 -3.05859 0.02459 -0.00060 3.14060 3.14099 -0.00099 -3.14088 0.00209 0.00071 -3.13951 0.00000 3.14092 -3.14075 0.00016 -0.00258 3.13967 3.13940 -0.00153 0.00049 -3.14083 -3.14150 0.00038 0.00009 3.14139 3.14033 -0.00156 0.00033 -3.14111 -3.14155 0.00020 -0.00063 3.14081 3.14127 -0.00048</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="216">-0.00033 0.00008 -0.00007 -0.00001 0.00014 0.00013 0.00009 -0.00001 0.00000 0.00000 -0.00006 -0.00004 0.00013 0.00008 -0.00001 0.00009 -0.00009 0.00014 -0.00014 0.00021 0.00025 0.00003 0.00004 0.00002 -0.00008 0.00002 -0.00012 0.00015 -0.00005 0.00001 0.00003 0.00004 0.00002 -0.00002 -0.00008 -0.00002 0.00002 0.00001 0.00003 0.00003 0.00008 -0.00009 0.00031 -0.00021 -0.00025 -0.00047 0.00021 0.00040 0.00005 0.00002 -0.00004 0.00036 0.00030 -0.00008 -0.00028 -0.00023 -0.00007 0.00006 -0.00012 0.00005 -0.00003 0.00009 -0.00006 -0.00026 0.00001 0.00036 -0.00002 -0.00017 0.00006 -0.00010 -0.00004 0.00013 0.00011 -0.00019 0.00008 -0.00010 0.00000 0.00009 -0.00001 0.00004 -0.00003 -0.00008 -0.00014 0.00025 -0.00007 0.00018 -0.00011 -0.00004 -0.00016 0.00020 0.00008 0.00011 -0.00019 -0.00001 0.00019 -0.00017 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00015 -0.00017 -0.00003 0.00012 -0.00009 0.00191 0.00141 0.00162 -0.00001 -0.00015 -0.00017 0.00038 0.00079 0.00072 0.00113 0.00038 0.00079 -0.00171 -0.00125 -0.00166 -0.00172 -0.00126 -0.00168 -0.00150 -0.00105 -0.00146 -0.00084 -0.00103 -0.00069 -0.00120 -0.00139 -0.00104 -0.00102 -0.00121 -0.00087 0.00010 -0.00011 -0.00031 -0.00052 -0.00010 -0.00033 0.00031 0.00009 0.00189 0.00176 0.00140 0.00127 0.00192 0.00180 0.00016 -0.00008 0.00038 0.00014 0.00002 -0.00065 -0.00019 -0.00087 -0.00017 -0.00032 0.00006 -0.00010 0.00002 0.00017 0.00026 0.00042 -0.00002 0.00023 -0.00028 -0.00003 -0.00017 -0.00030 0.00009 -0.00004 -0.00020 -0.00030 -0.00036 -0.00045 -0.00071 -0.00003 -0.00057 0.00011 -0.00015 -0.00015 -0.00002 -0.00003 0.00018 0.00006 0.00005 -0.00006 0.00004 0.00012 0.00013 0.00022 0.00022 0.00013 0.00022 0.00014 0.00000 0.00002 0.00000 0.00002 -0.00005 -0.00006 0.00006 0.00006 0.00000 0.00004 -0.00002 0.00002 0.00002 -0.00001 0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="216">-0.00052 -0.00005 -0.00031 -0.00017 0.00024 0.00052 -0.00016 0.00005 -0.00002 -0.00001 -0.00001 -0.00014 0.00029 0.00011 0.00000 0.00013 -0.00003 0.00004 -0.00038 0.00035 0.00036 0.00026 -0.00007 0.00002 -0.00008 0.00004 -0.00030 0.00027 -0.00018 0.00003 0.00026 0.00010 0.00003 -0.00008 -0.00005 -0.00004 0.00000 0.00015 0.00003 0.00004 0.00033 0.00037 0.00015 0.00005 -0.00018 -0.00047 0.00011 0.00035 0.00012 -0.00007 -0.00003 0.00051 0.00036 -0.00034 -0.00022 -0.00026 -0.00008 0.00010 -0.00011 0.00002 -0.00007 0.00019 -0.00012 -0.00031 0.00029 0.00037 -0.00026 -0.00025 0.00014 0.00001 -0.00002 0.00001 0.00012 -0.00022 0.00010 -0.00013 -0.00012 0.00026 -0.00011 0.00035 -0.00024 -0.00006 -0.00042 0.00050 -0.00005 0.00007 -0.00001 -0.00006 -0.00029 0.00035 0.00008 0.00014 -0.00022 -0.00004 0.00032 -0.00028 -0.00006 -0.00011 0.00018 -0.00011 0.00003 0.00007 0.00001 0.00024 -0.00025 0.00003 0.00015 -0.00018 0.00229 0.00183 0.00218 -0.00008 -0.00047 -0.00034 -0.00012 0.00027 0.00001 0.00040 -0.00019 0.00021 -0.00172 -0.00102 -0.00143 -0.00179 -0.00109 -0.00150 -0.00175 -0.00105 -0.00146 -0.00235 -0.00270 -0.00207 -0.00249 -0.00284 -0.00220 -0.00219 -0.00254 -0.00191 0.00074 0.00089 0.00036 0.00050 -0.00064 -0.00059 -0.00023 -0.00019 0.00215 0.00232 0.00136 0.00153 0.00189 0.00206 -0.00014 -0.00031 -0.00028 -0.00045 -0.00088 -0.00144 -0.00073 -0.00129 -0.00012 -0.00002 -0.00016 -0.00006 0.00033 0.00024 0.00045 0.00036 -0.00021 -0.00004 -0.00033 -0.00016 -0.00009 -0.00013 0.00003 -0.00001 -0.00049 -0.00043 -0.00039 -0.00033 -0.00033 0.00021 -0.00048 0.00006 -0.00015 -0.00011 -0.00011 -0.00006 0.00012 0.00006 0.00008 0.00002 0.00015 0.00023 0.00009 0.00016 0.00012 0.00005 0.00008 0.00000 0.00002 0.00001 0.00007 0.00006 -0.00004 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="216">2.78498 1.87761 2.79473 1.87395 2.88902 2.94349 2.93625 2.72158 2.63138 2.86292 2.09367 2.65888 2.78284 2.70437 2.06888 2.08283 2.08790 2.09069 2.72769 2.69523 2.77025 2.72807 2.58024 2.07258 2.06998 2.07318 2.72891 2.70118 2.61234 2.07123 2.73149 2.70177 2.07190 2.64882 2.06811 2.64431 2.07233 2.69251 2.07031 2.06990 1.85943 1.89449 1.89006 1.89226 1.90211 1.91859 1.90712 1.95257 2.06937 2.12471 2.08605 1.92699 1.97338 1.79414 1.95803 1.87563 1.92646 2.08510 2.08036 2.11717 2.11820 2.07670 2.08824 1.89951 1.95109 1.93500 1.89339 1.87993 1.90311 2.05556 2.08084 2.14674 2.09034 2.10184 2.09097 2.10000 2.04881 2.13019 2.13050 2.05860 2.09385 2.11786 2.06115 2.10278 2.07844 2.14626 2.05848 2.11256 2.06534 2.10529 2.09053 2.08971 2.10294 2.11299 2.10422 2.06598 2.11932 2.09433 2.06953 2.11196 2.07136 2.09986 2.10072 2.09170 2.09076 2.08617 2.10223 2.09478 -2.94096 -0.85988 1.26931 1.33886 -0.87091 -2.94789 2.73327 -0.49274 0.66886 -2.55714 -1.48017 1.57700 1.15231 -2.91257 -0.79192 -3.06783 -0.84952 1.27112 -0.94572 1.27259 -2.88995 1.06038 -3.13178 -1.00428 -1.00184 1.08920 -3.06649 -3.13055 -1.03952 1.08798 3.02501 -0.15164 -0.03408 3.07246 -3.04245 0.10941 0.01394 -3.11738 2.75624 -0.48145 0.56304 -2.67465 -1.52821 1.51729 0.02425 -3.14103 -3.08153 0.03639 -0.20882 2.98931 2.89705 -0.18800 0.01637 -3.13277 -3.13555 -0.00151 -0.02596 3.12313 3.12563 -0.00846 0.00571 -3.11173 3.13690 0.01945 0.00615 -3.13549 -3.12489 0.01666 -3.12865 0.01218 0.00539 -3.13696 -0.01816 3.06555 -3.05907 0.02465 -0.00075 3.14050 3.14088 -0.00105 -3.14076 0.00215 0.00078 -3.13949 0.00015 3.14115 -3.14067 0.00033 -0.00246 3.13972 3.13948 -0.00153 0.00051 -3.14081 -3.14143 0.00043 0.00005 3.14136 3.14034 -0.00153 0.00034 -3.14108 -3.14152 0.00024 -0.00063 3.14080 3.14124 -0.00052</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">0.000156 0.000029 0.008568 0.001462</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">-7.050164e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">3 30 5 33 4 5 8 6 7 11 22 12 13 10 23 24 25 26 10 12 14 15 13 27 28 29 16 18 17 31 17 19 32 20 34 21 35 21 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.474 0.9936 1.4791 0.9917 1.5287 1.5573 1.5539 1.4402 1.3925 1.515 1.1079 1.4071 1.4725 1.431 1.0948 1.1021 1.1049 1.1063 1.4436 1.4261 1.4658 1.4435 1.3654 1.0968 1.0954 1.0971 1.4442 1.4293 1.3825 1.096 1.4453 1.4297 1.0964 1.4017 1.0944 1.3993 1.0966 1.4247 1.0955 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-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 =    0.0001|-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 =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">3 5 1 1 1 4 4 5 3 3 6 2 2 2 3 3 11 4 4 12 4 4 10 3 3 3 24 24 25 10 10 12 7 7 9 5 5 13 6 6 9 6 6 11 9 9 16 10 10 17 14 14 17 15 15 16 14 14 20 16 16 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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="68">30 33 4 5 8 5 8 8 6 7 7 3 11 22 11 22 22 12 13 13 10 23 23 24 25 26 25 26 26 12 14 14 9 15 15 13 27 27 9 28 28 11 29 29 16 18 18 17 31 31 17 19 19 16 32 32 20 34 34 21 35 35 21 36 36 20 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">106.5185 108.5247 108.2838 108.4158 108.9933 109.9544 109.2637 111.8537 118.5592 121.7407 119.5232 110.3793 113.0459 102.8162 112.1999 107.4809 110.3828 119.4619 119.2023 121.3042 121.3676 118.9755 119.6543 108.8518 111.7726 110.8462 108.4982 107.7263 109.0326 117.7744 119.2246 122.9984 119.7609 120.4391 119.7985 120.3284 117.3951 122.0363 122.075 117.9288 119.9825 121.348 118.119 120.4514 119.0892 122.968 117.9428 121.0444 118.3516 120.604 119.7742 119.7237 120.5021 121.0675 120.5445 118.388 121.4319 120.0027 118.5653 121.0127 118.6783 120.309 120.362 119.832 119.806 119.5268 120.4407 120.0325</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">30 30 30 33 33 33 1 1 5 5 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 5 5 5 3 3 7 7 3 3 6 6 2 2 3 3 22 22 4 4 13 13 4 4 12 12 4 4 23 23 12 12 14 14 10 10 14 14 10 10 12 12 7 7 9 9 5 5 27 27 9 9 18 18 9 9 16 16 10 10 31 31 14 14 19 19 14 14 17 17 14 14 34 34 16 16 35 35 18 18 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 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="107">3 3 3 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 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="107">4 5 8 3 11 22 6 7 6 7 6 7 2 11 22 2 11 22 2 11 22 24 25 26 24 25 26 24 25 26 12 13 12 13 10 23 10 23 13 27 13 27 13 27 9 28 9 28 11 29 11 29 9 15 9 15 7 15 7 15 6 28 6 28 16 18 16 18 17 31 17 31 6 29 6 29 17 19 17 19 20 34 20 34 16 32 16 32 15 32 15 32 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-168.6359 -49.3722 72.6011 76.7159 -49.8727 -168.8818 156.6115 -28.2476 38.3226 -146.5365 -84.797 90.3439 66.1215 -166.8191 -45.2915 -175.6711 -48.6117 72.9159 -54.0852 72.9742 -165.4981 60.8899 -179.2827 -57.4226 -57.2585 62.5689 -175.571 -179.2416 -59.4141 62.446 173.2781 -8.7389 -1.9732 176.0099 -174.283 6.3028 0.8121 -178.602 157.798 -27.7179 32.1823 -153.3336 -87.668 86.8161 1.3971 -179.9498 -176.5423 2.1108 -11.9138 171.3573 166.0309 -10.698 0.9449 -179.493 -179.6449 -0.0827 -1.5068 178.9282 179.0599 -0.5051 0.3393 -178.2868 179.7497 1.1236 0.3575 -179.6426 -179.0447 0.9552 -179.2307 0.7224 0.3313 -179.7156 -1.0221 175.6312 -175.2441 1.4092 -0.0345 179.9433 179.9656 -0.0567 -179.9593 0.1195 0.0406 -179.8806 0.0001 179.9615 -179.952 0.0094 -0.1479 179.8899 179.8744 -0.0878 0.0278 -179.9561 -179.9946 0.0215 0.0054 179.9882 179.9276 -0.0895 0.0189 -179.9721 -179.9974 0.0116 -0.0358 179.9552 179.9813</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.445295"
                                 y3="-1.786823"
                                 z3="0.958314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.415997"
                                 y3="0.365174"
                                 z3="0.321378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.221169"
                                 y3="-0.708697"
                                 z3="0.031457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.724863"
                                 y3="-0.44681"
                                 z3="0.070558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.014765"
                                 y3="0.534274"
                                 z3="0.55348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.244862"
                                 y3="0.877164"
                                 z3="-0.164464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.833809"
                                 y3="-1.476377"
                                 z3="0.294167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.661087"
                                 y3="-1.145553"
                                 z3="-1.365834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.052372"
                                 y3="0.068466"
                                 z3="0.030619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.566138"
                                 y3="-1.235997"
                                 z3="0.282972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.503768"
                                 y3="1.818309"
                                 z3="-0.036003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.119671"
                                 y3="1.11608"
                                 z3="-0.189713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.211705"
                                 y3="1.96964"
                                 z3="-0.353405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.491272"
                                 y3="0.301655"
                                 z3="0.008907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.496792"
                                 y3="-2.316679"
                                 z3="0.525365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.371892"
                                 y3="-0.780657"
                                 z3="0.246456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.836055"
                                 y3="-2.099455"
                                 z3="0.507953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.042496"
                                 y3="1.586709"
                                 z3="-0.244269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.775992"
                                 y3="-0.563142"
                                 z3="0.226944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.409737"
                                 y3="1.780261"
                                 z3="-0.259672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.285923"
                                 y3="0.695462"
                                 z3="-0.021937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.964895"
                                 y3="0.562798"
                                 z3="1.673912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.210094"
                                 y3="-2.483381"
                                 z3="0.49664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.134956"
                                 y3="-2.064057"
                                 z3="-1.661995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.431454"
                                 y3="-0.381994"
                                 z3="-2.117823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.733162"
                                 y3="-1.365375"
                                 z3="-1.407289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.243818"
                                 y3="2.607896"
                                 z3="-0.15038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.494551"
                                 y3="2.12458"
                                 z3="-0.37259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.821652"
                                 y3="2.906081"
                                 z3="-0.753618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.409748"
                                 y3="-1.954085"
                                 z3="1.053385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.08561"
                                 y3="-3.306669"
                                 z3="0.723749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.542413"
                                 y3="-2.90885"
                                 z3="0.690587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.62833"
                                 y3="0.459891"
                                 z3="-0.631216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.369404"
                                 y3="2.425488"
                                 z3="-0.427118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.444099"
                                 y3="-1.403228"
                                 z3="0.41149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.826005"
                                 y3="2.767363"
                                 z3="-0.454028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.361207"
                                 y3="0.865539"
                                 z3="-0.037377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16O2/c1-19(21)17-11-13-7-6-12-4-2-3-5-15(12)16(13)10-14(17)8-9-18(19)20/h2-11,18,20-21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,21,20,19,18,17,15,13,11,12,7,16,10,6,14,9,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s3;;s7s9;s5;s6s9;s6s11;s9;s10;s14;s15s16;s14;s16;s18;s19s20;s5;s7;s8;s8;s8;s11;s12;s13;s1;s15;s17;s2;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8705759 0.1677385 0.1453999</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  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="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="242">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   C  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|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="242">1.13228 0.85949 0.93926 0.92066 1.07700 1.17056 1.21648 0.29754 0.41109 0.44260 1.13228 0.85952 0.94348 0.89373 1.04426 1.33967 1.08137 0.31299 0.53508 0.28484 1.17442 0.81377 0.74109 0.52063 0.90628 0.79778 0.82713 0.15873 -0.00005 -0.05945 1.17431 0.81367 0.74990 0.43383 0.90610 0.92360 0.78680 -0.15071 -0.15932 0.21301 1.17440 0.81399 0.74058 0.59634 0.72128 0.89892 0.94781 0.04247 0.03271 0.26543 1.17430 0.81373 0.75000 0.45941 0.93548 0.90734 0.78589 -0.16100 -0.21249 0.19585 1.17431 0.81381 0.74687 0.60456 0.92354 0.95279 0.76281 0.14889 0.28046 0.23275 1.17420 0.81423 0.72414 0.69756 0.92441 0.93042 0.87985 0.22530 0.27706 0.14876 1.17429 0.81366 0.74981 0.46277 0.92130 0.92285 0.78514 -0.08883 -0.16972 0.19507 1.17431 0.81373 0.75318 0.44280 0.93224 0.91656 0.77776 -0.12978 -0.32927 0.18352 1.17438 0.81403 0.75108 0.52883 0.94519 0.88876 0.78094 0.13911 0.09995 0.18943 1.17429 0.81381 0.74455 0.59878 0.93295 0.93374 0.77610 0.18258 0.22289 0.25336 1.17436 0.81394 0.75261 0.53436 0.93352 0.90987 0.78522 0.09658 0.16883 0.22749 1.17430 0.81370 0.75183 0.45325 0.91977 0.92245 0.78387 -0.10318 -0.10429 0.20232 1.17434 0.81393 0.75071 0.55474 0.93974 0.92573 0.76741 0.15196 0.17783 0.24203 1.17432 0.81379 0.75546 0.43429 0.92987 0.91582 0.77874 -0.17996 -0.23124 0.18497 1.17434 0.81394 0.75064 0.55340 0.95010 0.91323 0.76841 0.19399 0.11285 0.24270 1.17433 0.81396 0.75134 0.53075 0.94099 0.92352 0.77164 0.07443 0.14164 0.24059 1.17435 0.81396 0.75283 0.54337 0.92421 0.93861 0.76790 0.09657 0.18017 0.24637 1.17437 0.81406 0.75284 0.52860 0.92864 0.93121 0.76470 0.01069 0.12962 0.23850 1.17437 0.81411 0.75389 0.52708 0.94338 0.91710 0.76489 0.14889 -0.02595 0.23103 0.50467 0.21851 0.51204 0.20144 0.50931 0.23120 0.51203 0.24862 0.51453 0.26803 0.51571 0.23293 0.52081 0.24985 0.51871 0.24162 0.48615 0.15932 0.51887 0.23279 0.51889 0.24230 0.49152 0.16621 0.52205 0.25584 0.51962 0.23642 0.51942 0.24908 0.51939 0.24871</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0515 0.7444 -2.1202</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2477</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.6208 -110.4630 -127.2925</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2223 -9.7805 -2.9543</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.8380 4.9958 -11.8337 0.2223 -9.7805 -2.9543</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-76.4613 28.5219 -17.5019 -18.6125 -2.9678 -50.5439 12.4893 9.0590 -9.6434 5.2392</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7308.4543 -1403.1689 -346.9047 -65.8164 -248.8342 35.1866 51.2858 49.1487 107.5478 -1396.1187 -1402.0741 -326.5802 -39.3753 3.4196 11.7135</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.566174"
                                 y3="-1.913247"
                                 z3="0.855472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.507471"
                                 y3="0.268528"
                                 z3="0.384889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.254501"
                                 y3="-0.736922"
                                 z3="0.02369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.754095"
                                 y3="-0.462212"
                                 z3="0.124522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.055768"
                                 y3="0.480279"
                                 z3="0.572989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.277761"
                                 y3="0.868641"
                                 z3="-0.151219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.838168"
                                 y3="-1.480553"
                                 z3="0.375622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.620039"
                                 y3="-1.050943"
                                 z3="-1.453574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.065646"
                                 y3="0.082591"
                                 z3="0.036621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.571819"
                                 y3="-1.2375"
                                 z3="0.348972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.56838"
                                 y3="1.793736"
                                 z3="-0.003649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.107318"
                                 y3="1.110895"
                                 z3="-0.203938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.252287"
                                 y3="1.958206"
                                 z3="-0.328122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.512427"
                                 y3="0.313467"
                                 z3="-0.007797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.50334"
                                 y3="-2.305599"
                                 z3="0.623045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.407647"
                                 y3="-0.785253"
                                 z3="0.270076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.868156"
                                 y3="-2.088533"
                                 z3="0.58522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.088037"
                                 y3="1.584969"
                                 z3="-0.315594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.821238"
                                 y3="-0.574955"
                                 z3="0.231701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.477138"
                                 y3="1.769877"
                                 z3="-0.348325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.355115"
                                 y3="0.682293"
                                 z3="-0.072303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.948107"
                                 y3="0.479342"
                                 z3="1.675677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.210626"
                                 y3="-2.483721"
                                 z3="0.606978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.017299"
                                 y3="-1.908103"
                                 z3="-1.795098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.415802"
                                 y3="-0.191949"
                                 z3="-2.117788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.686344"
                                 y3="-1.331539"
                                 z3="-1.544193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.288586"
                                 y3="2.619074"
                                 z3="-0.058289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.441841"
                                 y3="2.132145"
                                 z3="-0.416337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.883275"
                                 y3="2.930125"
                                 z3="-0.678464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.556516"
                                 y3="-1.956955"
                                 z3="0.923217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.102469"
                                 y3="-3.297279"
                                 z3="0.862137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.568355"
                                 y3="-2.905926"
                                 z3="0.794163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.729175"
                                 y3="0.433634"
                                 z3="-0.567548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.440976"
                                 y3="2.440296"
                                 z3="-0.53352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.48517"
                                 y3="-1.420992"
                                 z3="0.446191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.890181"
                                 y3="2.756068"
                                 z3="-0.587162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.439699"
                                 y3="0.833017"
                                 z3="-0.098659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16O2/c1-19(21)17-11-13-7-6-12-4-2-3-5-15(12)16(13)10-14(17)8-9-18(19)20/h2-11,18,20-21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,21,20,19,18,17,15,13,11,12,7,16,10,6,14,9,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s3;;s7s9;s5;s6s9;s6s11;s9;s10;s14;s15s16;s14;s16;s18;s19s20;s5;s7;s8;s8;s8;s11;s12;s13;s1;s15;s17;s2;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.958078 0.000000 1.474022 2.493446 0.000000 2.433808 3.832702 1.528676 0.000000 2.459363 1.479075 1.557350 2.527273 0.000000 3.740209 4.305577 2.552631 1.440172 2.897002 0.000000 2.803479 4.986157 2.552549 1.392477 3.773164 2.447350 0.000000 2.465393 2.946752 1.553877 2.513710 2.577102 3.296543 3.356982 0.000000 5.109564 6.584963 4.397208 2.873235 5.164758 2.478854 2.486534 5.045912 0.000000 4.223287 6.263160 3.872610 2.461976 4.941205 2.847274 1.431030 4.566798 1.443631 0.000000 3.805236 2.497458 2.550196 2.897820 1.515001 2.474775 4.280056 3.193298 4.940024 5.143344 0.000000 4.874661 5.708078 3.842924 2.459148 4.281655 1.407093 2.818765 4.486460 1.426068 2.456915 3.743947 0.000000 4.256212 3.736258 2.896882 2.512271 2.499762 1.472463 3.784185 3.491757 3.828792 4.318167 1.365443 2.510197 0.000000 6.530917 8.029632 5.861891 4.338479 6.595932 3.833317 3.819949 6.446629 1.465760 2.509730 6.258389 2.541440 5.050770 0.000000 5.089984 7.472237 5.045495 3.775908 6.218304 4.290666 2.494911 5.668820 2.497783 1.443496 6.551308 3.782223 5.761032 2.876756 0.000000 7.088669 8.977916 6.666877 5.173888 7.576007 4.986573 4.303665 7.240851 2.508510 2.872747 7.442517 3.835654 6.318169 1.444236 2.462198 0.000000 6.442388 8.703276 6.295164 4.921623 7.385098 5.145470 3.761703 6.879677 2.874680 2.460332 7.539747 4.298993 6.590086 2.499564 1.382487 1.445305 0.000000 7.608378 8.723901 6.762697 5.275499 7.283121 4.427227 5.028945 7.296664 2.543866 3.839184 6.666991 3.020248 5.353365 1.429259 4.304512 2.462339 3.788724 0.000000 8.516383 10.364225 8.080040 6.577172 8.946017 6.279203 5.733210 8.621013 3.817707 4.302357 8.720766 5.025228 7.534258 2.485409 3.762542 1.429663 2.496082 2.822904 0.000000 8.928012 10.123442 8.136380 6.635817 8.678846 5.828374 6.272310 8.645396 3.825362 4.978158 8.052933 4.421587 6.732090 2.469246 5.137756 2.838120 4.283417 1.401736 2.439891 0.000000 9.337397 10.880073 8.726331 7.203436 9.435142 6.635962 6.575355 9.244750 4.332556 5.171363 8.992707 5.266916 7.717898 2.867240 4.924142 2.462427 3.780843 2.452276 1.399326 1.424735 0.000000 2.557946 2.035238 2.165514 2.847156 1.107932 3.258812 3.899109 3.498801 5.289768 5.013724 2.166094 4.514231 3.012982 6.678331 6.211458 7.594869 7.365088 7.395600 8.949750 8.760527 9.468187 0.000000 2.436349 5.107551 2.751173 2.148167 4.108684 3.437689 1.094804 3.479080 3.477453 2.190147 4.922246 3.913544 4.657272 4.697163 2.719853 4.932215 4.097940 5.990315 6.337792 7.166335 7.320793 4.173208 0.000000 2.706808 3.961189 2.176216 2.715000 3.520031 3.665875 3.105388 1.102115 4.897806 4.234207 4.149288 4.627026 4.205426 6.221551 5.142139 6.841467 6.351146 7.187879 8.205355 8.472737 8.931712 4.314229 3.060289 0.000000 3.438860 3.294012 2.215614 2.803973 2.846354 3.092485 3.810747 1.104882 4.979983 4.804082 2.904447 4.215755 3.029825 6.312797 6.014785 7.253507 7.098691 6.978915 8.574124 8.323356 9.048607 3.889005 4.188003 1.791122 0.000000 2.711376 2.637389 2.204995 3.484024 2.857056 4.289476 4.303064 1.106324 6.130590 5.589383 3.659299 5.544453 4.269179 7.542471 6.630076 8.312803 7.885298 8.393835 9.701563 9.747733 10.346636 3.767207 4.246843 1.783561 1.800543 0.000000 4.679612 2.684614 3.512658 3.993918 2.242132 3.483922 5.375928 3.982813 5.925416 6.217922 1.096751 4.649708 2.157793 7.181375 7.633022 8.421951 8.590380 7.453196 9.657887 8.811536 9.836273 2.775071 5.996243 5.012784 3.592372 4.239512 0.000000 5.834970 6.285646 4.699799 3.441707 4.892434 2.150293 3.913721 5.263722 2.189743 3.457904 4.045578 1.095432 2.701177 2.786005 4.679815 4.216442 4.970337 2.704053 5.189167 4.052097 5.134266 5.136140 5.008397 5.494564 4.814328 6.290266 4.768882 0.000000 5.351949 4.620564 3.977502 3.488470 3.505368 2.212318 4.653755 4.412034 4.161242 4.944918 2.141573 2.738108 1.097058 5.159350 6.369921 6.534342 7.025663 5.162854 7.620005 6.473795 7.603583 3.976412 5.604868 5.093264 3.763992 5.173825 2.503375 2.472175 0.000000 0.993619 2.479292 1.998218 3.275017 2.512672 4.459668 3.788526 2.710532 6.046033 5.210297 3.987879 5.695044 4.712092 7.482751 6.077295 8.076347 7.433527 8.515813 9.504230 9.854593 10.305199 2.621431 3.401834 3.124230 3.696511 2.548747 4.687769 6.595356 5.796133 0.000000 4.869477 7.525560 5.122656 4.091655 6.400075 4.903802 2.702454 5.719320 3.479419 2.188062 6.963106 4.643150 6.347537 3.972689 1.096035 3.460442 2.157638 5.400544 4.651639 6.207228 5.898743 6.358697 2.465236 5.095409 6.240016 6.570001 8.056915 5.616900 7.075923 5.815867 0.000000 7.203518 9.623683 7.200664 5.894797 8.345211 6.214978 4.650194 7.756693 3.970977 3.458477 8.582326 5.395353 7.668062 3.481755 2.157304 2.190376 1.096388 4.650850 2.705459 4.898398 4.101047 8.290616 4.801245 7.146381 8.038879 8.722767 9.642811 6.051658 8.120862 8.181120 2.497673 0.000000 3.494482 0.991740 2.800674 4.133129 2.025658 4.491953 5.336256 2.727171 6.830655 6.582949 2.614746 5.886895 3.803997 8.261463 7.824971 9.255745 9.033510 8.895632 10.628605 10.295748 11.098133 2.864673 5.505247 3.787463 2.854171 2.270939 2.666606 6.402284 4.586471 3.051626 7.914231 9.972511 0.000000 7.547746 8.290830 6.545506 5.143558 6.875587 4.055275 5.191568 7.054867 2.788433 4.218853 6.067220 2.705899 4.722426 2.192006 4.973964 3.461847 4.684480 1.094424 3.917007 2.151677 3.434458 7.038912 6.235453 7.091750 6.613657 8.126924 6.748689 2.026136 4.354318 8.391829 6.054686 5.622794 8.413038 0.000000 9.073955 11.121889 8.776577 7.309562 9.729358 7.164954 6.324013 9.308645 4.686225 4.917738 9.617880 5.979500 8.478607 3.471549 4.082741 2.179744 2.704386 3.919486 1.096628 3.439336 2.170152 9.701012 6.781514 8.806398 9.344080 10.364813 10.587868 6.229278 8.630820 10.067288 4.785555 2.449550 11.411785 5.013631 0.000000 9.766966 10.735171 8.883128 7.416887 9.303502 6.464978 7.189569 9.363111 4.707828 5.955937 8.533101 5.072399 7.191559 3.457698 6.209329 3.933665 5.378962 2.166321 3.430890 1.095546 2.186730 9.403152 8.130265 9.259689 8.945555 10.456303 9.195011 4.495129 6.776307 10.664611 7.286305 5.976074 10.870363 2.470060 4.343923 0.000000 10.419684 11.970269 9.821261 8.298535 10.522849 7.717721 7.651464 10.323924 5.427880 6.238544 10.054534 6.339349 8.767515 3.962530 5.894014 3.456602 4.664661 3.441821 2.170469 2.188992 1.095324 10.544187 8.368162 9.991319 10.112286 11.426447 10.876016 6.145157 8.602670 11.390563 6.816780 4.798066 12.184451 4.331539 2.507696 2.517493 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8621896 0.1633391 0.1420935</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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 12561 NPrTT= 64750 LenC2= 10955 LenP2D= 35682.</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= 242 RedAO= T EigKep= 2.23D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 234 234 234 234 235 MxSgAt= 37 MxSgA2= 37.</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">-882.589716503773</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.696929790038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107213286265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.887712709675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190782919637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.903615619671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015902909997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.909376406315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005760786643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.910261849101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000885442787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.910293537035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031687934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.910299719571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006182536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.910420584544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120864973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.910420747783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.910420776212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.910420899612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.910420904305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.910420904621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.910420904673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.910420904703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-882.910420905</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.793707019224e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.168268508474e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.849892048306e+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=439654458.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197220 IEndB=      197220 NGot=   939524096 MDV=   507043971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043971 LenY=   506984966</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=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.02464094e-02 2.92871359e-01 -8.34158454e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000844093 -0.020706381 0.014266148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027765060 -0.005469456 0.006007673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002274170 0.008465579 0.008019233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007376454 0.004076733 0.000161343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014511298 0.000964348 0.006434068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011181890 0.005038681 -0.001374712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002259867 -0.007838694 0.000797784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001975043 0.000549652 -0.009606073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007405592 0.012477092 -0.002619284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000165791 -0.015656372 0.003121383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018401656 -0.000105714 0.002589593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012299336 0.000406610 -0.001242661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022427640 0.000733403 -0.006844465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010099723 0.008377684 -0.001785883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021525143 -0.001043051 -0.000081109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005382372 -0.014625819 0.003050041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020480866 0.005408034 -0.000690144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011758261 0.001189111 -0.000417673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001537326 -0.009425158 0.001935599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009523970 0.007463162 -0.001394324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010477281 0.007326110 -0.001346822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005659665 -0.002299349 -0.008745857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000429078 0.000214304 0.000395001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002753330 -0.001619363 0.001719284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000587472 0.004931353 -0.004562829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007246726 -0.001423564 0.000888624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002404421 0.006456547 0.000225408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002993152 0.002622076 -0.000251320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055028 0.005004803 -0.000561203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007255347 0.000825545 -0.000669825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001116823 -0.003808122 0.000689325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002647979 -0.003663083 0.000776939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000767657 0.001677542 -0.008284338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001498756 0.002838536 -0.000622864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002746604 -0.003994990 0.000865623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001179950 0.004453563 -0.000887247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004702609 0.000178646 0.000045564</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027765060</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007486120</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920384064105</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920409034502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024970397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920408796831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000237672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920409214796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000417966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920409247772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920409263897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920409264165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920409264188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920409264210</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">-882.920409264</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.784525409004e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.135856525241e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.834177105635e+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=439654458.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197220 IEndB=      197220 NGot=   939524096 MDV=   507043971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043971 LenY=   506984966</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=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.784525409004D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2193.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-23T15:59:36.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.466961 -0.427208 0.119659 0.308820 -0.233929 0.351493 -0.640806 -0.795933 0.233656 0.464963 -0.311699 -0.633060 -0.396790 0.185980 -0.498415 0.423943 -0.473591 -0.363188 -0.438356 -0.273231 -0.248785 0.276822 0.286517 0.259497 0.239352 0.217442 0.251366 0.229338 0.239675 0.354534 0.248344 0.238806 0.342269 0.222108 0.243959 0.231506 0.231906</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  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="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">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   C  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|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">1.13235 0.85943 0.94297 0.93043 1.05709 1.13818 1.24320 0.28573 0.41127 0.46927 1.13237 0.85944 0.94779 0.91261 1.02192 1.32821 1.08118 0.32431 0.53639 0.29922 1.17447 0.81379 0.73774 0.54383 0.89394 0.77920 0.83517 0.14914 0.00305 -0.03140 1.17434 0.81369 0.74856 0.45675 0.90062 0.91557 0.78250 -0.15076 -0.14268 0.20363 1.17444 0.81398 0.74016 0.60456 0.70649 0.89271 0.95346 0.03998 0.04559 0.26191 1.17433 0.81377 0.74938 0.46932 0.92646 0.90116 0.78435 -0.16031 -0.23966 0.19748 1.17433 0.81383 0.74596 0.62053 0.91613 0.94690 0.76433 0.15477 0.28001 0.23885 1.17424 0.81424 0.72326 0.70323 0.91987 0.93079 0.86158 0.22880 0.26529 0.14075 1.17432 0.81370 0.74789 0.49143 0.91435 0.91049 0.78404 -0.10609 -0.16105 0.19141 1.17434 0.81377 0.75273 0.45740 0.92654 0.90625 0.77509 -0.12755 -0.32139 0.17662 1.17442 0.81408 0.74992 0.54462 0.93199 0.88576 0.77387 0.13512 0.09643 0.20208 1.17432 0.81383 0.74382 0.61577 0.92254 0.92931 0.77332 0.18692 0.22258 0.25523 1.17439 0.81397 0.75190 0.55590 0.92242 0.91092 0.77651 0.09679 0.16348 0.23281 1.17434 0.81374 0.75006 0.48129 0.91049 0.91111 0.78266 -0.11611 -0.10273 0.19859 1.17437 0.81396 0.74995 0.57185 0.93061 0.92081 0.76627 0.15517 0.17379 0.24427 1.17435 0.81382 0.75479 0.45078 0.92263 0.90709 0.77719 -0.18386 -0.22234 0.18139 1.17437 0.81396 0.74999 0.57107 0.94050 0.90854 0.76609 0.19901 0.11010 0.24342 1.17436 0.81399 0.75063 0.54798 0.93119 0.91685 0.77096 0.07853 0.14287 0.24244 1.17438 0.81399 0.75212 0.56062 0.91755 0.92839 0.76711 0.09135 0.17968 0.24814 1.17441 0.81409 0.75315 0.53741 0.91869 0.92292 0.76329 0.00908 0.12711 0.24023 1.17441 0.81413 0.75373 0.53881 0.93859 0.90578 0.76286 0.14389 -0.01242 0.23002 0.50965 0.20675 0.51138 0.19964 0.50851 0.23615 0.50844 0.25718 0.51028 0.27745 0.51136 0.24319 0.51837 0.25169 0.51549 0.24572 0.48042 0.16058 0.51596 0.23751 0.51570 0.24862 0.48729 0.17081 0.51969 0.25725 0.51623 0.24367 0.51618 0.25646 0.51604 0.25459</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.469920 -0.443438 0.101079 0.297776 -0.233294 0.383729 -0.655649 -0.762062 0.239497 0.466207 -0.308287 -0.637632 -0.399091 0.196562 -0.501037 0.424155 -0.477056 -0.369791 -0.433323 -0.260374 -0.249806 0.283602 0.288982 0.255336 0.234382 0.212271 0.245449 0.229935 0.238782 0.359004 0.246523 0.235680 0.341909 0.223065 0.240103 0.227360 0.229374</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">-1.22711250e-01 5.04726997e-01 -8.01469284e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3119 1.2829 -2.0371</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4275</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.1076 -111.4030 -127.9231</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8447 -9.8819 -3.3262</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.0370 4.7415 -11.7786 2.8447 -9.8819 -3.3262</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-84.7743 38.3564 -18.9170 -23.4363 8.7637 -54.9291 9.7631 9.7319 -10.1240 9.0995</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7460.3304 -1405.4818 -373.2956 -9.5585 -279.4325 71.3364 63.9768 37.0792 124.8834 -1437.9530 -1456.5779 -328.9821 -33.9234 -1.1732 16.0786</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">-882.9204093</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.643E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.186E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.2318451,3.5252248,-8.7570699,2.1149816,-7.3469304,-2.4729279</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H16O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1227112 0.504727 -0.8014693</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="3.56617351"
                        y3="-1.91324689"
                        z3="0.85547211">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010212 0.000088030 -0.000101148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000064539 0.000071728 0.000035050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000028191 -0.000234808 0.000018141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006414 0.000088443 -0.000005416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000211911 0.000062856 0.000018247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000130573 -0.000062054 0.000011909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000060558 -0.000045250 0.000021128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013382 0.000061644 0.000070086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000044310 -0.000182093 0.000033191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000040602 0.000174922 -0.000029265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000071560 0.000002977 0.000005907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000127531 0.000117490 -0.000028036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000111275 0.000076018 0.000008993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000096369 -0.000106270 0.000027492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000101337 -0.000061041 0.000019185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000076591 0.000143522 -0.000038032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000079249 -0.000082087 0.000019175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000049437 0.000090446 -0.000033825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000043530 -0.000028406 0.000005387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000071676 0.000036207 -0.000017246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000026539 -0.000056480 0.000004204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012580 -0.000017260 -0.000027691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000017722 -0.000004976 0.000004065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000012455 -0.000040696 0.000004845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000021650 -0.000021491 -0.000013662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000022776 -0.000025259 -0.000021411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000033882 -0.000005748 -0.000017611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000018049 -0.000024091 0.000002822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000047918 -0.000008874 -0.000027433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000007106 0.000004050 0.000030159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000040208 0.000001062 -0.000002449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000035977 0.000012994 0.000004171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001516 -0.000014293 0.000050780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001534 -0.000017626 -0.000004917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002731 -0.000010997 0.000000201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000032783 -0.000000954 -0.000013405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000015094 0.000018365 -0.000013591</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.50747105"
                        y3="0.26852809"
                        z3="0.38488892"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.25450051"
                        y3="-0.73692245"
                        z3="0.02369008"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.75409474"
                        y3="-0.46221165"
                        z3="0.12452172"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.05576753"
                        y3="0.48027937"
                        z3="0.57298876"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.27776124"
                        y3="0.86864129"
                        z3="-0.15121923"/>
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                        x3="0.83816803"
                        y3="-1.48055338"
                        z3="0.37562228"/>
                  <atom elementType="C"
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                        x3="3.62003878"
                        y3="-1.050943"
                        z3="-1.45357363"/>
                  <atom elementType="C"
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                        x3="-1.06564649"
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                        z3="0.03662082"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.57181896"
                        y3="-1.23750049"
                        z3="0.3489723"/>
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                        x3="3.56837982"
                        y3="1.79373634"
                        z3="-0.0036489"/>
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                        x3="-0.10731769"
                        y3="1.11089508"
                        z3="-0.20393816"/>
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                        x3="2.25228658"
                        y3="1.95820627"
                        z3="-0.32812182"/>
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                        x3="-2.51242743"
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                        z3="-0.00779745"/>
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                        y3="-1.95695494"
                        z3="0.92321719"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.10246885"
                        y3="-3.29727891"
                        z3="0.86213736"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.56835481"
                        y3="-2.90592626"
                        z3="0.79416252"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.72917453"
                        y3="0.43363353"
                        z3="-0.56754815"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.4409758"
                        y3="2.4402955"
                        z3="-0.53352024"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.48517049"
                        y3="-1.42099191"
                        z3="0.44619112"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.89018062"
                        y3="2.75606843"
                        z3="-0.58716247"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.43969872"
                        y3="0.83301665"
                        z3="-0.09865929"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.20209999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H16O2/c1-19(21)17-11-13-7-6-12-4-2-3-5-15(12)16(13)10-14(17)8-9-18(19)20/h2-11,18,20-21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,21,20,19,18,17,15,13,11,12,7,16,10,6,14,9,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s3;;s7s9;s5;s6s9;s6s11;s9;s10;s14;s15s16;s14;s16;s18;s19s20;s5;s7;s8;s8;s8;s11;s12;s13;s1;s15;s17;s2;s18;s19;s20;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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000190194</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H16O2)]</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="3.56617"
                        y3="-1.91325"
                        z3="0.85547"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.50747"
                        y3="0.26853"
                        z3="0.38489"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.2545"
                        y3="-0.73692"
                        z3="0.02369"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.7541"
                        y3="-0.46221"
                        z3="0.12452"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.05577"
                        y3="0.48028"
                        z3="0.57299"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.27776"
                        y3="0.86864"
                        z3="-0.15122"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.83817"
                        y3="-1.48055"
                        z3="0.37562"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.62004"
                        y3="-1.05094"
                        z3="-1.45357"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.06565"
                        y3="0.08259"
                        z3="0.03662"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.57182"
                        y3="-1.2375"
                        z3="0.34897"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.56838"
                        y3="1.79374"
                        z3="-0.00365"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.10732"
                        y3="1.11089"
                        z3="-0.20394"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.25229"
                        y3="1.95821"
                        z3="-0.32812"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.51243"
                        y3="0.31347"
                        z3="-0.0078"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.50334"
                        y3="-2.3056"
                        z3="0.62305"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.40765"
                        y3="-0.78525"
                        z3="0.27008"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.86816"
                        y3="-2.08853"
                        z3="0.58522"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.08804"
                        y3="1.58497"
                        z3="-0.31559"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.82124"
                        y3="-0.57496"
                        z3="0.2317"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.47714"
                        y3="1.76988"
                        z3="-0.34833"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.35512"
                        y3="0.68229"
                        z3="-0.0723"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.94811"
                        y3="0.47934"
                        z3="1.67568"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.21063"
                        y3="-2.48372"
                        z3="0.60698"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.0173"
                        y3="-1.9081"
                        z3="-1.7951"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.4158"
                        y3="-0.19195"
                        z3="-2.11779"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.68634"
                        y3="-1.33154"
                        z3="-1.54419"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.28859"
                        y3="2.61907"
                        z3="-0.05829"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.44184"
                        y3="2.13214"
                        z3="-0.41634"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.88328"
                        y3="2.93013"
                        z3="-0.67846"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.55652"
                        y3="-1.95696"
                        z3="0.92322"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.10247"
                        y3="-3.29728"
                        z3="0.86214"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.56836"
                        y3="-2.90593"
                        z3="0.79416"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.72918"
                        y3="0.43363"
                        z3="-0.56755"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.44098"
                        y3="2.4403"
                        z3="-0.53352"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.48517"
                        y3="-1.42099"
                        z3="0.44619"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.89018"
                        y3="2.75607"
                        z3="-0.58716"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.4397"
                        y3="0.83302"
                        z3="-0.09866"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <formula concise="C 19 H 16 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.20209999999986</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/C19H16O2/c1-19(21)17-11-13-7-6-12-4-2-3-5-15(12)16(13)10-14(17)8-9-18(19)20/h2-11,18,20-21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,21,20,19,18,17,15,13,11,12,7,16,10,6,14,9,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s3;;s7s9;s5;s6s9;s6s11;s9;s10;s14;s15s16;s14;s16;s18;s19s20;s5;s7;s8;s8;s8;s11;s12;s13;s1;s15;s17;s2;s18;s19;s20;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-17216.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=000190194-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">000190194</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000307 0.000078 0.031589 0.010316</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.730601e-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">1540.3064714129</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="3.566174"
                                 y3="-1.913247"
                                 z3="0.855472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.507471"
                                 y3="0.268528"
                                 z3="0.384889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.254501"
                                 y3="-0.736922"
                                 z3="0.02369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.754095"
                                 y3="-0.462212"
                                 z3="0.124522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.055768"
                                 y3="0.480279"
                                 z3="0.572989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.277761"
                                 y3="0.868641"
                                 z3="-0.151219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.838168"
                                 y3="-1.480553"
                                 z3="0.375622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.620039"
                                 y3="-1.050943"
                                 z3="-1.453574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.065646"
                                 y3="0.082591"
                                 z3="0.036621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.571819"
                                 y3="-1.2375"
                                 z3="0.348972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.56838"
                                 y3="1.793736"
                                 z3="-0.003649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.107318"
                                 y3="1.110895"
                                 z3="-0.203938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.252287"
                                 y3="1.958206"
                                 z3="-0.328122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.512427"
                                 y3="0.313467"
                                 z3="-0.007797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.50334"
                                 y3="-2.305599"
                                 z3="0.623045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.407647"
                                 y3="-0.785253"
                                 z3="0.270076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.868156"
                                 y3="-2.088533"
                                 z3="0.58522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.088037"
                                 y3="1.584969"
                                 z3="-0.315594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.821238"
                                 y3="-0.574955"
                                 z3="0.231701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.477138"
                                 y3="1.769877"
                                 z3="-0.348325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.355115"
                                 y3="0.682293"
                                 z3="-0.072303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.948107"
                                 y3="0.479342"
                                 z3="1.675677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.210626"
                                 y3="-2.483721"
                                 z3="0.606978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.017299"
                                 y3="-1.908103"
                                 z3="-1.795098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.415802"
                                 y3="-0.191949"
                                 z3="-2.117788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.686344"
                                 y3="-1.331539"
                                 z3="-1.544193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.288586"
                                 y3="2.619074"
                                 z3="-0.058289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.441841"
                                 y3="2.132145"
                                 z3="-0.416337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.883275"
                                 y3="2.930125"
                                 z3="-0.678464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.556516"
                                 y3="-1.956955"
                                 z3="0.923217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.102469"
                                 y3="-3.297279"
                                 z3="0.862137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.568355"
                                 y3="-2.905926"
                                 z3="0.794163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.729175"
                                 y3="0.433634"
                                 z3="-0.567548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.440976"
                                 y3="2.440296"
                                 z3="-0.53352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.48517"
                                 y3="-1.420992"
                                 z3="0.446191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.890181"
                                 y3="2.756068"
                                 z3="-0.587162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.439699"
                                 y3="0.833017"
                                 z3="-0.098659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16O2/c1-19(21)17-11-13-7-6-12-4-2-3-5-15(12)16(13)10-14(17)8-9-18(19)20/h2-11,18,20-21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,21,20,19,18,17,15,13,11,12,7,16,10,6,14,9,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s3;;s7s9;s5;s6s9;s6s11;s9;s10;s14;s15s16;s14;s16;s18;s19s20;s5;s7;s8;s8;s8;s11;s12;s13;s1;s15;s17;s2;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.958078 0.000000 1.474022 2.493445 0.000000 2.433808 3.832702 1.528676 0.000000 2.459363 1.479075 1.557349 2.527273 0.000000 3.740209 4.305577 2.552631 1.440173 2.897003 0.000000 2.803479 4.986157 2.552549 1.392477 3.773164 2.447349 0.000000 2.465393 2.946752 1.553878 2.513710 2.577103 3.296543 3.356982 0.000000 5.109564 6.584962 4.397208 2.873234 5.164758 2.478854 2.486533 5.045912 0.000000 4.223288 6.263160 3.872610 2.461976 4.941205 2.847274 1.431031 4.566799 1.443630 0.000000 3.805235 2.497458 2.550196 2.897820 1.515001 2.474775 4.280055 3.193298 4.940024 5.143343 0.000000 4.874662 5.708078 3.842925 2.459148 4.281656 1.407093 2.818765 4.486460 1.426068 2.456915 3.743948 0.000000 4.256212 3.736257 2.896881 2.512271 2.499763 1.472463 3.784184 3.491757 3.828792 4.318167 1.365443 2.510198 0.000000 6.530917 8.029632 5.861891 4.338479 6.595932 3.833316 3.819948 6.446629 1.465760 2.509730 6.258389 2.541439 5.050770 0.000000 5.089984 7.472237 5.045496 3.775908 6.218304 4.290665 2.494911 5.668820 2.497783 1.443497 6.551308 3.782223 5.761032 2.876756 0.000000 7.088670 8.977915 6.666878 5.173888 7.576008 4.986572 4.303664 7.240852 2.508510 2.872746 7.442517 3.835654 6.318169 1.444236 2.462199 0.000000 6.442388 8.703275 6.295165 4.921622 7.385098 5.145469 3.761703 6.879676 2.874680 2.460332 7.539746 4.298992 6.590085 2.499563 1.382487 1.445304 0.000000 7.608379 8.723901 6.762698 5.275499 7.283122 4.427227 5.028945 7.296665 2.543867 3.839184 6.666992 3.020248 5.353366 1.429260 4.304512 2.462339 3.788724 0.000000 8.516384 10.364225 8.080041 6.577173 8.946018 6.279203 5.733210 8.621014 3.817708 4.302358 8.720767 5.025228 7.534259 2.485410 3.762542 1.429663 2.496082 2.822904 0.000000 8.928012 10.123442 8.136380 6.635817 8.678846 5.828374 6.272310 8.645396 3.825362 4.978158 8.052933 4.421587 6.732090 2.469247 5.137756 2.838119 4.283417 1.401736 2.439892 0.000000 9.337397 10.880074 8.726332 7.203437 9.435143 6.635962 6.575355 9.244750 4.332557 5.171363 8.992707 5.266916 7.717899 2.867241 4.924142 2.462427 3.780844 2.452276 1.399327 1.424735 0.000000 2.557947 2.035238 2.165513 2.847155 1.107932 3.258811 3.899109 3.498802 5.289767 5.013724 2.166093 4.514231 3.012981 6.678331 6.211458 7.594869 7.365088 7.395600 8.949750 8.760526 9.468187 0.000000 2.436349 5.107551 2.751174 2.148167 4.108684 3.437688 1.094804 3.479080 3.477453 2.190147 4.922246 3.913544 4.657272 4.697162 2.719852 4.932215 4.097940 5.990316 6.337792 7.166335 7.320794 4.173208 0.000000 2.706808 3.961190 2.176217 2.715000 3.520032 3.665875 3.105388 1.102115 4.897805 4.234207 4.149288 4.627026 4.205426 6.221550 5.142139 6.841467 6.351146 7.187880 8.205356 8.472737 8.931713 4.314230 3.060290 0.000000 3.438859 3.294011 2.215613 2.803973 2.846353 3.092485 3.810747 1.104882 4.979983 4.804082 2.904446 4.215756 3.029825 6.312797 6.014785 7.253507 7.098691 6.978916 8.574125 8.323356 9.048607 3.889005 4.188003 1.791122 0.000000 2.711376 2.637389 2.204995 3.484024 2.857056 4.289476 4.303063 1.106324 6.130589 5.589382 3.659298 5.544453 4.269178 7.542471 6.630076 8.312803 7.885297 8.393835 9.701563 9.747732 10.346636 3.767207 4.246843 1.783561 1.800543 0.000000 4.679612 2.684614 3.512657 3.993919 2.242133 3.483923 5.375928 3.982813 5.925416 6.217923 1.096752 4.649709 2.157793 7.181375 7.633022 8.421952 8.590380 7.453197 9.657888 8.811536 9.836274 2.775071 5.996243 5.012784 3.592372 4.239512 0.000000 5.834970 6.285646 4.699799 3.441708 4.892434 2.150293 3.913721 5.263723 2.189743 3.457904 4.045578 1.095432 2.701178 2.786004 4.679815 4.216442 4.970336 2.704053 5.189168 4.052096 5.134266 5.136139 5.008397 5.494564 4.814328 6.290266 4.768882 0.000000 5.351949 4.620564 3.977501 3.488470 3.505368 2.212318 4.653754 4.412034 4.161242 4.944918 2.141573 2.738108 1.097058 5.159350 6.369921 6.534341 7.025662 5.162854 7.620005 6.473795 7.603583 3.976411 5.604868 5.093263 3.763992 5.173825 2.503376 2.472175 0.000000 0.993618 2.479292 1.998217 3.275017 2.512671 4.459668 3.788526 2.710532 6.046032 5.210297 3.987879 5.695044 4.712091 7.482751 6.077295 8.076346 7.433526 8.515813 9.504230 9.854593 10.305199 2.621431 3.401833 3.124230 3.696510 2.548747 4.687769 6.595356 5.796132 0.000000 4.869478 7.525560 5.122656 4.091655 6.400075 4.903802 2.702455 5.719320 3.479419 2.188062 6.963106 4.643150 6.347537 3.972688 1.096035 3.460442 2.157638 5.400544 4.651638 6.207228 5.898743 6.358697 2.465237 5.095409 6.240016 6.570001 8.056916 5.616900 7.075923 5.815867 0.000000 7.203518 9.623683 7.200665 5.894797 8.345211 6.214977 4.650195 7.756693 3.970977 3.458478 8.582326 5.395353 7.668062 3.481755 2.157304 2.190376 1.096388 4.650850 2.705458 4.898398 4.101047 8.290616 4.801245 7.146381 8.038879 8.722767 9.642812 6.051658 8.120861 8.181120 2.497673 0.000000 3.494483 0.991740 2.800674 4.133130 2.025658 4.491954 5.336256 2.727172 6.830655 6.582949 2.614746 5.886896 3.803997 8.261463 7.824972 9.255745 9.033510 8.895633 10.628606 10.295748 11.098134 2.864673 5.505248 3.787464 2.854171 2.270940 2.666606 6.402284 4.586471 3.051627 7.914232 9.972511 0.000000 7.547747 8.290830 6.545507 5.143558 6.875588 4.055275 5.191568 7.054867 2.788434 4.218853 6.067220 2.705899 4.722427 2.192006 4.973965 3.461847 4.684480 1.094424 3.917008 2.151677 3.434458 7.038911 6.235453 7.091750 6.613658 8.126924 6.748690 2.026137 4.354318 8.391829 6.054686 5.622794 8.413039 0.000000 9.073955 11.121888 8.776577 7.309561 9.729358 7.164953 6.324012 9.308645 4.686225 4.917737 9.617879 5.979499 8.478607 3.471549 4.082741 2.179744 2.704386 3.919485 1.096627 3.439336 2.170152 9.701011 6.781514 8.806397 9.344080 10.364812 10.587868 6.229278 8.630820 10.067287 4.785555 2.449550 11.411785 5.013631 0.000000 9.766967 10.735171 8.883128 7.416888 9.303503 6.464978 7.189568 9.363111 4.707829 5.955937 8.533102 5.072399 7.191560 3.457698 6.209329 3.933665 5.378961 2.166321 3.430890 1.095546 2.186730 9.403151 8.130265 9.259689 8.945556 10.456303 9.195012 4.495130 6.776307 10.664610 7.286305 5.976074 10.870364 2.470060 4.343922 0.000000 10.419685 11.970269 9.821262 8.298535 10.522850 7.717721 7.651464 10.323925 5.427880 6.238544 10.054534 6.339349 8.767515 3.962531 5.894015 3.456603 4.664661 3.441821 2.170470 2.188992 1.095324 10.544186 8.368163 9.991319 10.112286 11.426448 10.876016 6.145157 8.602670 11.390563 6.816781 4.798067 12.184451 4.331540 2.507697 2.517492 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H16O2</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="3.418371"
                                 y3="1.869539"
                                 z3="-0.471304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.320586"
                                 y3="-0.39526"
                                 z3="-0.421448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.087634"
                                 y3="0.566166"
                                 z3="0.132497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.582121"
                                 y3="0.340999"
                                 z3="-0.007435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.86466"
                                 y3="-0.543383"
                                 z3="-0.635923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.082203"
                                 y3="-1.009291"
                                 z3="0.022475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.684341"
                                 y3="1.404038"
                                 z3="-0.061563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.463419"
                                 y3="0.59721"
                                 z3="1.639931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.246893"
                                 y3="-0.161129"
                                 z3="-0.002965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.729795"
                                 y3="1.184997"
                                 z3="-0.070949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.354931"
                                 y3="-1.931617"
                                 z3="-0.306968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.306935"
                                 y3="-1.23277"
                                 z3="0.038703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.037033"
                                 y3="-2.129741"
                                 z3="-0.009775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.697538"
                                 y3="-0.370818"
                                 z3="0.007585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.642321"
                                 y3="2.301432"
                                 z3="-0.138431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.573217"
                                 y3="0.775773"
                                 z3="-0.058246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.010781"
                                 y3="2.105088"
                                 z3="-0.132352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.295524"
                                 y3="-1.666918"
                                 z3="0.080531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.990317"
                                 y3="0.586836"
                                 z3="-0.050073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.687688"
                                 y3="-1.830294"
                                 z3="0.087658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.546326"
                                 y3="-0.69529"
                                 z3="0.021493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.753656"
                                 y3="-0.338155"
                                 z3="-1.719008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.074502"
                                 y3="2.425938"
                                 z3="-0.107304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.877618"
                                 y3="1.387551"
                                 z3="2.136777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.245431"
                                 y3="-0.365399"
                                 z3="2.13655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.534984"
                                 y3="0.837652"
                                 z3="1.773678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.059978"
                                 y3="-2.765466"
                                 z3="-0.409296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.659559"
                                 y3="-2.269627"
                                 z3="0.062248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.651257"
                                 y3="-3.14283"
                                 z3="0.158641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.409137"
                                 y3="1.907559"
                                 z3="-0.536208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.223987"
                                 y3="3.312962"
                                 z3="-0.194065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.696443"
                                 y3="2.959102"
                                 z3="-0.18329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.542129"
                                 y3="-0.736262"
                                 z3="0.483089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.663662"
                                 y3="-2.558933"
                                 z3="0.133678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.639208"
                                 y3="1.469385"
                                 z3="-0.10144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.118092"
                                 y3="-2.836169"
                                 z3="0.144126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.633417"
                                 y3="-0.829241"
                                 z3="0.026679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16O2/c1-19(21)17-11-13-7-6-12-4-2-3-5-15(12)16(13)10-14(17)8-9-18(19)20/h2-11,18,20-21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,21,20,19,18,17,15,13,11,12,7,16,10,6,14,9,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s3;;s7s9;s5;s6s9;s6s11;s9;s10;s14;s15s16;s14;s16;s18;s19s20;s5;s7;s8;s8;s8;s11;s12;s13;s1;s15;s17;s2;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8621898 0.1633390 0.1420935</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= 12561 NPrTT= 64750 LenC2= 10955 LenP2D= 35682.</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= 242 RedAO= T EigKep= 2.23D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 234 234 235 235 235 MxSgAt= 37 MxSgA2= 37.</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">-882.620998588776</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.714884993877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093886405101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.891681970139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176796976261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.912001586049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020319615911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.918669250139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006667664090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920234766485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001565516345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920283404761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048638276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920293815406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010410645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920404046946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110231540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920404133837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920404317141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920404613154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000296013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920404626038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920404626672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920404626795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.920404626789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-882.920404627</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.784526929776e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.135856844992e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.834177275974e+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=439654858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197620 IEndB=      197620 NGot=   939524096 MDV=   507043571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043571 LenY=   506984566</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=  29403 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523480 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=439468239.</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= 29403 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 1.30D+03 2.64D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 2.06D+02 1.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.26D+00 7.21D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 5.25D-04 1.67D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.02D-07 2.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.32D-11 1.99D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 3.53D-15 4.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 539 with 114 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 238.47 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">397.383 -7.365 216.168 -1.130 -4.792 101.871</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">787.073 -24.903 479.466 -14.103 -18.662 162.885</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">PT3378.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-23T16:13:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.77480 -18.75689 -9.96929 -9.96188 -9.92229 -9.92142 -9.92124 -9.91866 -9.91859 -9.91807 -9.91652 -9.91484 -9.91056 -9.90971 -9.90892 -9.90848 -9.90819 -9.90809 -9.90716 -9.90299 -9.89292 -0.94763 -0.92313 -0.80739 -0.78556 -0.75492 -0.72633 -0.71200 -0.69376 -0.68254 -0.65532 -0.65138 -0.62557 -0.58253 -0.57199 -0.55830 -0.53875 -0.53270 -0.51100 -0.47894 -0.47071 -0.46465 -0.44113 -0.43721 -0.42989 -0.42388 -0.40873 -0.39595 -0.39069 -0.38405 -0.38193 -0.37520 -0.36938 -0.36291 -0.36036 -0.35295 -0.34244 -0.33488 -0.32612 -0.32141 -0.31605 -0.29808 -0.29418 -0.29141 -0.28551 -0.27774 -0.26495 -0.25358 -0.24335 -0.22578 -0.21616 -0.20282 -0.18886</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.08456 -0.06618 -0.05213 -0.01603 -0.00181 0.03263 0.04286 0.06722 0.08510 0.08733 0.08961 0.10492 0.11129 0.11705 0.11927 0.12577 0.12927 0.13070 0.13630 0.14248 0.14380 0.14917 0.15772 0.16212 0.16868 0.18208 0.19046 0.19584 0.20050 0.20415 0.20882 0.21674 0.22201 0.22838 0.23499 0.24500 0.24842 0.25400 0.26255 0.27116 0.28175 0.28432 0.29001 0.29107 0.30299 0.30983 0.31375 0.31985 0.32191 0.33333 0.33586 0.33976 0.34540 0.34922 0.35445 0.35877 0.36167 0.36610 0.37031 0.37619 0.38291 0.38464 0.38873 0.39257 0.40107 0.40324 0.40595 0.41124 0.41873 0.41986 0.42520 0.43217 0.43659 0.45452 0.45855 0.46111 0.48620 0.49159 0.49532 0.50967 0.51343 0.52755 0.53385 0.53823 0.54903 0.56795 0.57335 0.59145 0.59789 0.60233 0.61129 0.61598 0.62121 0.62677 0.64617 0.66494 0.66606 0.67232 0.69178 0.70724 0.72387 0.73933 0.77774 0.80858 0.82312 0.83027 0.85014 0.86831 0.88103 0.88988 0.90864 0.93089 0.93944 0.94224 0.95278 0.95937 0.96843 0.97723 0.99157 1.00055 1.00790 1.02201 1.03064 1.04839 1.05819 1.10045 1.11012 1.12197 1.13130 1.14707 1.16320 1.18097 1.19398 1.21727 1.22843 1.23673 1.25639 1.26849 1.28328 1.30879 1.33219 1.40227 1.42202 1.42506 1.45681 1.50496 1.65321 1.81507 22.26528 22.44182 22.48005 22.51994 22.57157 22.57287 22.58765 22.62159 22.63937 22.64819 22.66955 22.68657 22.72083 22.72631 22.76752 22.77002 22.78849 22.79725 22.82297 41.48167 41.57388</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.469983 -0.443433 0.101188 0.297942 -0.233353 0.383572 -0.655637 -0.762050 0.239590 0.466254 -0.308133 -0.637790 -0.399070 0.196568 -0.501004 0.424161 -0.477074 -0.369869 -0.433346 -0.260375 -0.249831 0.283597 0.288956 0.255308 0.234351 0.212279 0.245397 0.229967 0.238790 0.359011 0.246531 0.235671 0.341906 0.223062 0.240116 0.227351 0.229379</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 C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.110972 -0.101527 0.101188 0.297942 0.050244 0.383572 -0.366681 -0.060111 0.239590 0.466254 -0.062736 -0.407823 -0.160279 0.196568 -0.254473 0.424161 -0.241404 -0.146807 -0.193230 -0.033025 -0.020452</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">-1.29651797e-01 -6.41232598e-01 6.96069508e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.97382842e+02 -7.36542862e+00 2.16168208e+02 -1.12963317e+00 -4.79158526e+00 1.01871355e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.9782 -2.1744 -0.0008 -0.0006 -0.0006 10.7841 47.0752 56.2720 99.5373</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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            </propertyList>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H16O2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
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