<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000119497</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Aug-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.5860"
                        y3="-2.0126"
                        z3="-0.0002"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.2280"
                        y3="-0.7116"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.7334"
                        y3="-3.0467"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.8429"
                        y3="-0.5274"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.1769"
                        y3="0.6961"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2294"
                        y3="0.6189"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.2609"
                        y3="-1.7508"
                        z3="0.0001"/>
                  <atom elementType="C" id="a8" x3="2.0568" y3="1.8640" z3="0.0000"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.1894"
                        y3="-0.6956"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.3337"
                        y3="-2.7792"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.8629"
                        y3="-0.6423"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.1170"
                        y3="-1.8360"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.0051"
                        y3="1.8358"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.4094"
                        y3="1.6857"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.0105"
                        y3="0.4134"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9304"
                        y3="1.9923"
                        z3="-1.2618"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.9308"
                        y3="1.9922"
                        z3="1.2617"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.2739"
                        y3="2.9039"
                        z3="0.0006"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.4211"
                        y3="2.7527"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.3120"
                        y3="-3.3982"
                        z3="-0.9017"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.3123"
                        y3="-3.3977"
                        z3="0.9023"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.5972"
                        y3="2.8412"
                        z3="-0.0019"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.0899"
                        y3="0.3011"
                        z3="-0.0019"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.7389"
                        y3="1.2575"
                        z3="-1.3049"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.3975"
                        y3="2.9833"
                        z3="-1.2959"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.3242"
                        y3="1.8805"
                        z3="-2.1677"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.3249"
                        y3="1.8800"
                        z3="2.1678"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.3978"
                        y3="2.9831"
                        z3="1.2959"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.7394"
                        y3="1.2575"
                        z3="1.3043"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.2877"
                        y3="2.6770"
                        z3="0.3474"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.8677"
                        y3="3.6676"
                        z3="0.6726"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.3389"
                        y3="3.3183"
                        z3="-1.0103"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.4879"
                        y3="-1.6491"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.0605"
                        y3="-3.7485"
                        z3="0.0000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C 15 H 16 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</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/C15H16O3/c1-7(2)12-9-4-8(3)5-11-13(9)10(6-18-11)14(16)15(12)17/h4-5,7,16-17H,6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,13,15,10,8,14,5,7,9,6,4,12,11,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34OOOC3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s4;s1s7;s2s6;s3s7s11;s5;s13;s9s14;s8;s8;s14;s8;s10;s10;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;s3;/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-23181.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=000119497.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000119497</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 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="34">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="34">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="34">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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 13 13 14 14 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">9 10 11 33 12 34 5 7 9 6 13 8 11 10 12 16 17 19 15 20 21 12 14 22 15 18 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3754 1.4683 1.3669 0.9729 1.3586 0.9723 1.393 1.3548 1.357 1.4084 1.4088 1.4949 1.4114 1.4861 1.3805 1.5401 1.5402 1.0927 1.3799 1.0941 1.094 1.4076 1.4123 1.085 1.4071 1.4938 1.0852 1.0934 1.0961 1.0957 1.0958 1.096 1.0934 1.0952 1.0954 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">9 11 12 5 5 7 4 4 6 5 5 8 4 4 10 6 6 6 16 16 17 1 1 4 1 1 1 7 7 20 2 2 6 3 3 7 5 5 14 13 13 15 9 9 14 8 8 8 24 24 25 8 8 8 27 27 28 14 14 14 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">10 33 34 7 9 9 6 13 13 8 11 11 10 12 12 16 17 19 17 19 19 4 15 15 7 20 21 20 21 21 6 12 12 7 11 11 14 22 22 15 18 18 14 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">104.7139 108.4009 109.2225 125.9973 125.6815 108.3212 115.4191 115.4335 129.1474 120.4629 119.8125 119.7246 108.3479 118.9798 132.6722 112.5373 112.5475 110.8183 110.0198 105.2178 105.2018 113.8794 126.7248 119.3958 104.7375 108.1843 108.185 112.1566 112.1588 111.0693 119.5765 119.0936 121.3299 120.5201 121.0184 118.4615 119.9043 121.9119 118.1838 121.3894 119.2606 119.35 118.1954 120.5765 121.2281 113.3138 110.0319 110.7965 106.9339 107.9347 107.5952 110.7989 110.0365 113.3068 107.601 107.9333 106.9299 111.5272 110.7531 110.0349 107.0643 108.4171 108.9467</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">10 10 9 9 9 33 33 34 34 7 7 9 9 5 5 9 9 5 5 7 7 4 4 13 13 4 4 6 6 5 5 5 11 11 11 5 5 8 8 4 4 4 12 12 12 4 4 10 10 6 6 6 17 17 17 19 19 19 6 6 6 16 16 16 19 19 19 1 1 4 4 2 2 6 6 5 5 22 22 13 13 18 18 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">9 9 10 10 10 11 11 12 12 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 13 13 13 13 8 8 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">4 15 7 20 21 6 12 7 11 6 13 6 13 10 12 10 12 1 15 1 15 8 11 8 11 14 22 14 22 16 17 19 16 17 19 2 12 2 12 1 20 21 1 20 21 3 11 3 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 23 14 23 3 7 3 7 15 18 15 18 9 23 9 23 30 31 32 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">0.0098 -179.9911 -0.0165 -119.8099 119.7798 179.9985 -0.0015 -0.004 -179.9942 -0.0099 179.9934 -179.9876 0.0157 -179.9939 0.0102 -0.013 179.9911 179.983 -0.0162 0.002 -179.9972 -179.9864 0.0044 0.0097 -179.9994 -0.0095 -179.904 179.9943 0.0999 -117.4921 117.5048 0.0131 62.517 -62.4861 -179.9778 -180.0 0.0 -0.009 179.991 0.0184 117.1176 -117.0827 -179.9864 -62.8872 62.9124 -179.9951 -0.0046 0.0101 -179.9994 -69.1309 171.2182 52.3594 57.2432 -62.4077 178.7335 170.0946 50.4437 -68.4151 -52.3469 -171.2174 69.1383 -178.7153 62.4143 -57.2301 68.423 -50.4475 -170.0918 -179.9893 -0.0935 0.0097 179.9056 -0.0096 179.9999 179.9904 -0.0001 0.0049 179.9558 179.9032 -0.1459 -0.0047 -179.8998 -179.9556 0.1493 -160.09 -40.959 79.5559 19.862 138.9929 -100.4922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9870 NPrTT= 50512 LenC2= 9061 LenP2D= 30100.</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= 212 RedAO= T EigKep= 7.66D-05 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 11 out of a maximum of 198</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="96">0.00054 0.00235 0.00283 0.00887 0.01141 0.01506 0.01583 0.01617 0.01922 0.01971 0.01984 0.02064 0.02109 0.02132 0.02142 0.02208 0.02212 0.02239 0.02325 0.02390 0.02472 0.03724 0.04971 0.05460 0.05468 0.05556 0.05572 0.05797 0.05819 0.06937 0.07150 0.07240 0.10955 0.11358 0.13539 0.15483 0.15852 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16038 0.16072 0.16156 0.16400 0.17453 0.17804 0.19682 0.22286 0.23238 0.23610 0.23829 0.24023 0.25001 0.25051 0.25294 0.25792 0.26723 0.28524 0.28932 0.31978 0.33017 0.33095 0.33569 0.34125 0.34156 0.34165 0.34192 0.34238 0.34250 0.34326 0.34350 0.34427 0.34486 0.34537 0.34544 0.35390 0.35430 0.37429 0.39775 0.41686 0.42096 0.42866 0.43941 0.45013 0.46616 0.47115 0.48247 0.49036 0.50636 0.52264 0.52816 0.52910 0.53236</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.81344512D-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">0.00103825 0.00000151 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000152 0.00000052 0.00000052</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="188">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="188">2.67665 2.85509 2.65684 1.87986 2.68331 1.86254 2.68673 2.67930 2.67714 2.73581 2.72617 2.89068 2.66734 2.87874 2.62070 2.93675 2.93662 2.08980 2.62266 2.09119 2.09116 2.73034 2.66187 2.06816 2.73194 2.87317 2.06699 2.08349 2.09055 2.08893 2.08894 2.09056 2.08350 2.09131 2.08478 2.09142 1.87270 1.88977 1.96597 2.20037 2.15890 1.92391 2.03794 2.00383 2.24141 2.12188 2.04677 2.11453 1.86869 2.03569 2.37881 1.95510 1.95578 1.87364 1.94268 1.86517 1.86538 1.92974 2.23768 2.11576 1.82974 1.86349 1.86375 1.99306 1.99292 1.90989 2.09395 2.02997 2.15926 2.22706 1.96978 2.08634 2.12181 2.09705 2.06433 2.12516 2.09950 2.05852 2.04090 2.13526 2.10702 1.93143 1.92001 1.93802 1.89272 1.89279 1.88764 1.93812 1.91998 1.93153 1.88757 1.89272 1.89267 1.94109 1.94727 1.94054 1.88221 1.86748 1.88187 0.00014 -3.14080 0.00020 -2.12052 2.12088 -3.14158 -0.00027 0.00137 -3.13992 0.00070 -3.14057 3.14011 -0.00117 3.14021 -0.00002 0.00056 -3.13967 -3.14016 0.00083 -0.00045 3.14054 3.13998 -0.00072 -0.00198 3.14051 0.00065 3.14156 -3.14059 0.00033 -2.04244 2.04287 -0.00010 1.09823 -1.09965 3.14056 3.14142 0.00014 0.00072 -3.14056 -0.00046 2.03290 -2.03405 3.13938 -1.11045 1.10578 3.14131 -0.00060 0.00160 -3.14032 -1.11583 3.07620 0.98718 1.08919 -1.00196 -3.09098 3.11994 1.02879 -1.06023 -0.98647 -3.07546 1.11659 3.09207 1.00308 -1.08806 1.06145 -1.02754 -3.11868 3.14097 -0.00020 0.00009 -3.14108 0.00058 -3.14073 -3.14131 0.00056 0.00020 3.14134 -3.14073 0.00041 -0.00058 3.14059 3.14145 -0.00056 -2.11090 -0.00851 2.09307 1.03026 3.13265 -1.04895</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="188">0.00003 0.00001 0.00015 0.00004 -0.00006 -0.00001 -0.00007 0.00004 -0.00006 0.00009 -0.00004 0.00004 -0.00006 -0.00005 -0.00006 -0.00001 0.00000 -0.00003 -0.00004 -0.00002 -0.00001 0.00008 0.00008 -0.00002 -0.00010 -0.00005 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00005 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00007 0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00008 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00005 0.00004 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="188">0.00008 0.00005 0.00023 0.00008 0.00004 -0.00001 -0.00028 0.00003 -0.00007 0.00005 -0.00009 0.00010 -0.00019 -0.00023 -0.00013 -0.00001 -0.00002 -0.00008 -0.00001 -0.00007 -0.00007 0.00023 -0.00011 0.00001 0.00010 0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00003 -0.00011 0.00005 -0.00010 -0.00006 -0.00031 -0.00002 0.00011 -0.00007 -0.00004 0.00009 0.00008 -0.00017 -0.00010 -0.00012 0.00022 0.00007 -0.00015 0.00008 -0.00004 -0.00018 -0.00007 0.00013 0.00007 0.00011 0.00001 -0.00008 0.00007 0.00002 0.00002 -0.00001 -0.00010 -0.00012 0.00019 0.00015 -0.00017 0.00002 0.00004 -0.00010 0.00005 0.00007 -0.00015 0.00007 -0.00012 -0.00030 0.00041 -0.00003 0.00009 -0.00006 -0.00001 -0.00001 -0.00004 -0.00008 0.00011 0.00003 -0.00004 0.00000 -0.00001 0.00004 0.00009 -0.00008 0.00003 -0.00017 0.00018 -0.00016 0.00011 0.00001 0.00003 -0.00014 -0.00007 0.00003 -0.00020 -0.00017 0.00008 0.00008 0.00001 -0.00025 -0.00036 0.00015 0.00005 0.00030 0.00017 -0.00006 -0.00020 -0.00033 -0.00017 0.00002 0.00018 0.00042 0.00011 0.00054 0.00024 0.00009 0.00016 -0.00004 0.00004 0.00017 0.00017 0.00018 0.00048 0.00049 0.00050 0.00037 0.00010 0.00007 -0.00020 0.00008 0.00007 0.00014 0.00025 0.00024 0.00032 -0.00002 0.00006 -0.00021 -0.00013 0.00022 0.00033 0.00032 0.00005 0.00015 0.00015 0.00029 0.00039 0.00039 -0.00025 -0.00027 -0.00016 -0.00015 -0.00018 -0.00007 -0.00037 -0.00040 -0.00029 0.00034 -0.00013 0.00015 -0.00032 -0.00038 -0.00045 -0.00012 -0.00019 -0.00011 -0.00003 -0.00018 -0.00011 -0.00001 0.00045 -0.00009 0.00038 0.00253 0.00223 0.00226 0.00260 0.00231 0.00233</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="188">0.00004 0.00004 0.00023 0.00005 -0.00015 -0.00002 0.00002 0.00010 -0.00009 0.00027 -0.00006 0.00007 -0.00010 0.00002 -0.00005 -0.00005 0.00000 -0.00003 -0.00005 0.00000 0.00001 0.00011 0.00034 -0.00006 -0.00033 -0.00013 0.00003 0.00001 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00011 -0.00006 0.00004 -0.00009 0.00004 0.00007 0.00007 0.00000 -0.00007 -0.00007 -0.00006 0.00013 0.00012 -0.00005 -0.00007 0.00000 -0.00002 0.00002 0.00000 -0.00008 0.00013 0.00006 0.00000 -0.00011 0.00012 -0.00022 0.00009 0.00003 -0.00009 -0.00009 0.00003 0.00008 0.00001 0.00011 -0.00020 0.00009 0.00010 -0.00008 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00005 0.00008 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00005 -0.00004 0.00000 0.00002 0.00000 -0.00017 -0.00031 0.00023 0.00003 0.00009 0.00014 -0.00006 -0.00037 -0.00018 -0.00019 -0.00012 0.00028 0.00011 0.00007 0.00003 -0.00019 -0.00022 0.00084 0.00082 0.00051 -0.00002 -0.00041 -0.00093 -0.00059 -0.00031 0.00030 0.00058 0.00026 0.00022 0.00029 0.00025 -0.00068 -0.00011 -0.00071 -0.00014 -0.00017 -0.00019 -0.00009 -0.00012 -0.00014 -0.00004 -0.00024 -0.00005 -0.00028 -0.00010 0.00036 0.00029 0.00040 0.00104 0.00097 0.00108 0.00015 0.00019 -0.00058 -0.00054 0.00010 0.00010 0.00005 0.00004 0.00004 -0.00001 -0.00005 -0.00006 -0.00011 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00004 0.00003 0.00002 -0.00003 0.00015 -0.00036 -0.00019 0.00005 0.00002 -0.00013 -0.00016 0.00005 0.00035 -0.00051 -0.00021 0.00049 0.00031 0.00019 0.00002 0.00125 0.00096 0.00109 0.00154 0.00125 0.00138</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="188">0.00012 0.00009 0.00046 0.00013 -0.00010 -0.00003 -0.00025 0.00013 -0.00016 0.00032 -0.00014 0.00017 -0.00028 -0.00022 -0.00018 -0.00005 -0.00002 -0.00011 -0.00006 -0.00008 -0.00006 0.00034 0.00023 -0.00005 -0.00023 -0.00008 -0.00003 -0.00004 -0.00002 -0.00005 -0.00005 -0.00002 -0.00004 -0.00001 0.00000 -0.00006 -0.00015 -0.00027 0.00005 0.00018 -0.00006 -0.00011 0.00002 0.00002 -0.00004 0.00002 -0.00017 0.00015 0.00007 -0.00017 0.00010 -0.00003 -0.00027 0.00005 0.00019 0.00007 0.00000 0.00014 -0.00030 0.00016 0.00005 -0.00006 -0.00010 -0.00007 -0.00004 0.00020 0.00026 -0.00037 0.00011 0.00014 -0.00018 0.00004 0.00004 -0.00012 0.00008 -0.00011 -0.00032 0.00043 -0.00005 0.00009 -0.00004 -0.00006 0.00007 -0.00006 -0.00009 0.00010 0.00004 -0.00007 0.00005 -0.00005 0.00003 0.00011 -0.00008 -0.00014 -0.00047 0.00040 -0.00012 0.00020 0.00016 -0.00003 -0.00051 -0.00025 -0.00017 -0.00031 0.00011 0.00019 0.00015 0.00004 -0.00045 -0.00058 0.00100 0.00087 0.00081 0.00015 -0.00047 -0.00113 -0.00092 -0.00048 0.00032 0.00077 0.00068 0.00033 0.00083 0.00048 -0.00059 0.00005 -0.00074 -0.00010 -0.00001 -0.00002 0.00009 0.00036 0.00034 0.00046 0.00013 0.00004 -0.00022 -0.00031 0.00043 0.00036 0.00054 0.00129 0.00121 0.00139 0.00013 0.00025 -0.00078 -0.00067 0.00033 0.00042 0.00037 0.00009 0.00019 0.00013 0.00024 0.00033 0.00028 -0.00024 -0.00028 -0.00018 -0.00014 -0.00017 -0.00007 -0.00033 -0.00036 -0.00026 0.00031 0.00002 -0.00022 -0.00051 -0.00033 -0.00044 -0.00025 -0.00035 -0.00005 0.00032 -0.00069 -0.00031 0.00047 0.00076 0.00011 0.00040 0.00378 0.00320 0.00335 0.00413 0.00356 0.00371</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="188">2.67677 2.85517 2.65729 1.87999 2.68320 1.86251 2.68647 2.67943 2.67698 2.73613 2.72602 2.89085 2.66705 2.87853 2.62051 2.93670 2.93659 2.08969 2.62260 2.09111 2.09110 2.73068 2.66210 2.06811 2.73171 2.87308 2.06696 2.08345 2.09053 2.08888 2.08888 2.09053 2.08346 2.09130 2.08478 2.09136 1.87255 1.88950 1.96603 2.20055 2.15884 1.92380 2.03796 2.00385 2.24138 2.12190 2.04660 2.11468 1.86876 2.03551 2.37891 1.95507 1.95552 1.87370 1.94286 1.86525 1.86538 1.92988 2.23738 2.11592 1.82979 1.86343 1.86365 1.99299 1.99289 1.91009 2.09421 2.02961 2.15937 2.22721 1.96960 2.08638 2.12186 2.09693 2.06440 2.12505 2.09918 2.05895 2.04085 2.13535 2.10698 1.93137 1.92008 1.93796 1.89263 1.89289 1.88768 1.93806 1.92003 1.93148 1.88761 1.89283 1.89259 1.94095 1.94680 1.94094 1.88209 1.86768 1.88203 0.00011 -3.14131 -0.00005 -2.12068 2.12057 -3.14147 -0.00008 0.00151 -3.13988 0.00026 -3.14115 3.14111 -0.00030 3.14102 0.00013 0.00009 -3.14080 -3.14108 0.00036 -0.00013 3.14131 3.14066 -0.00039 -0.00115 3.14099 0.00005 -3.14157 -3.14133 0.00023 -2.04245 2.04285 -0.00001 1.09858 -1.09931 3.14102 3.14156 0.00019 0.00050 -3.14087 -0.00002 2.03325 -2.03351 3.14067 -1.10924 1.10717 3.14144 -0.00035 0.00082 -3.14098 -1.11550 3.07663 0.98755 1.08928 -1.00177 -3.09085 3.12018 1.02912 -1.05995 -0.98671 -3.07574 1.11641 3.09193 1.00291 -1.08813 1.06112 -1.02790 -3.11894 3.14128 -0.00018 -0.00013 -3.14159 0.00025 -3.14117 -3.14156 0.00021 0.00015 -3.14152 -3.14142 0.00010 -0.00011 3.14135 3.14156 -0.00017 -2.10712 -0.00531 2.09642 1.03439 3.13621 -1.04524</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">0.000146 0.000026 0.007847 0.001038</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.427893e-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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 13 13 14 14 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">9 10 11 33 12 34 5 7 9 6 13 8 11 10 12 16 17 19 15 20 21 12 14 22 15 18 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4164 1.5108 1.4059 0.9948 1.4199 0.9856 1.4218 1.4178 1.4167 1.4477 1.4426 1.5297 1.4115 1.5234 1.3868 1.5541 1.554 1.1059 1.3878 1.1066 1.1066 1.4448 1.4086 1.0944 1.4457 1.5204 1.0938 1.1025 1.1063 1.1054 1.1054 1.1063 1.1025 1.1067 1.1032 1.1067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">9 11 12 5 5 7 4 4 6 5 5 8 4 4 10 6 6 6 16 16 17 1 1 4 1 1 1 7 7 20 2 2 6 3 3 7 5 5 14 13 13 15 9 9 14 8 8 8 24 24 25 8 8 8 27 27 28 14 14 14 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">10 33 34 7 9 9 6 13 13 8 11 11 10 12 12 16 17 19 17 19 19 4 15 15 7 20 21 20 21 21 6 12 12 7 11 11 14 22 22 15 18 18 14 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">107.2978 108.276 112.642 126.0718 123.696 110.2321 116.7654 114.8112 128.4234 121.5748 117.2714 121.1538 107.068 116.6362 136.2958 112.0191 112.0582 107.3519 111.3073 106.8665 106.8786 110.5659 128.2099 121.2242 104.8362 106.7702 106.7851 114.1939 114.1861 109.4289 119.9744 116.309 123.7167 127.6013 112.8602 119.5385 121.571 120.1519 118.2771 121.7625 120.2927 117.9447 116.9351 122.3414 120.7234 110.6631 110.0084 111.0403 108.4447 108.4486 108.1537 111.0462 110.0068 110.6687 108.1501 108.4448 108.4419 111.2165 111.5703 111.1849 107.8429 106.9988 107.8235</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">10 10 9 9 9 33 33 34 34 7 7 9 9 5 5 9 9 5 5 7 7 4 4 13 13 4 4 6 6 5 5 5 11 11 11 5 5 8 8 4 4 4 12 12 12 4 4 10 10 6 6 6 17 17 17 19 19 19 6 6 6 16 16 16 19 19 19 1 1 4 4 2 2 6 6 5 5 22 22 13 13 18 18 13 13 13 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">9 9 10 10 10 11 11 12 12 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 13 13 13 13 8 8 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">4 15 7 20 21 6 12 7 11 6 13 6 13 10 12 10 12 1 15 1 15 8 11 8 11 14 22 14 22 16 17 19 16 17 19 2 12 2 12 1 20 21 1 20 21 3 11 3 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 23 14 23 3 7 3 7 15 18 15 18 9 23 9 23 30 31 32 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">0.0079 -179.9547 0.0112 -121.4968 121.5174 -179.9991 -0.0156 0.0784 -179.9041 0.0404 -179.9416 179.915 -0.067 179.921 -0.0012 0.0321 -179.8901 -179.9179 0.0478 -0.0258 179.9398 179.9074 -0.0414 -0.1134 179.9377 0.037 -180.0016 -179.9425 0.0189 -117.023 117.0476 -0.0059 62.9239 -63.0055 179.941 179.9904 0.0082 0.0413 -179.9409 -0.0261 116.4765 -116.5428 179.8732 -63.6242 63.3566 179.984 -0.0345 0.0917 -179.9268 -63.9323 176.2535 56.5613 62.4061 -57.4082 -177.1003 178.7595 58.9452 -60.7469 -56.5206 -176.211 63.9758 177.1626 57.4722 -62.341 60.8166 -58.8738 -178.687 179.9641 -0.0113 0.0049 -179.9704 0.0333 -179.9507 -179.9839 0.032 0.0115 -180.0144 -179.9506 0.0235 -0.0334 179.9424 179.9919 -0.0323 -120.9455 -0.4874 119.9243 59.0295 179.4877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.5860"
                                 y3="-2.0126"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.2280"
                                 y3="-0.7116"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.7334"
                                 y3="-3.0467"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.8429"
                                 y3="-0.5274"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.1769"
                                 y3="0.6961"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.2294"
                                 y3="0.6189"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.2609"
                                 y3="-1.7508"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.0568" y3="1.8640" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.1894"
                                 y3="-0.6956"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.3337"
                                 y3="-2.7792"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.8629"
                                 y3="-0.6423"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.1170"
                                 y3="-1.8360"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.0051"
                                 y3="1.8358"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.4094"
                                 y3="1.6857"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.0105"
                                 y3="0.4134"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.9304"
                                 y3="1.9923"
                                 z3="-1.2618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.9308"
                                 y3="1.9922"
                                 z3="1.2617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.2739"
                                 y3="2.9039"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.4211"
                                 y3="2.7527"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.3120"
                                 y3="-3.3982"
                                 z3="-0.9017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.3123"
                                 y3="-3.3977"
                                 z3="0.9023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.5972"
                                 y3="2.8412"
                                 z3="-0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.0899"
                                 y3="0.3011"
                                 z3="-0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.7389"
                                 y3="1.2575"
                                 z3="-1.3049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.3975"
                                 y3="2.9833"
                                 z3="-1.2959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.3242"
                                 y3="1.8805"
                                 z3="-2.1677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.3249"
                                 y3="1.8800"
                                 z3="2.1678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.3978"
                                 y3="2.9831"
                                 z3="1.2959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.7394"
                                 y3="1.2575"
                                 z3="1.3043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.2877"
                                 y3="2.6770"
                                 z3="0.3474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.8677"
                                 y3="3.6676"
                                 z3="0.6726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.3389"
                                 y3="3.3183"
                                 z3="-1.0103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.4879"
                                 y3="-1.6491"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.0605"
                                 y3="-3.7485"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16O3/c1-7(2)12-9-4-8(3)5-11-13(9)10(6-18-11)14(16)15(12)17/h4-5,7,16-17H,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,13,15,10,8,14,5,7,9,6,4,12,11,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34OOOC3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s4;s1s7;s2s6;s3s7s11;s5;s13;s9s14;s8;s8;s14;s8;s10;s10;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.957785 0.000000 4.441461 2.772458 0.000000 2.290025 4.075065 3.603359 0.000000 3.625027 3.684422 4.202118 1.393021 0.000000 4.634875 2.400965 3.700086 2.368213 1.408417 0.000000 2.339793 3.640379 2.378359 1.354781 2.448341 2.799370 0.000000 6.048439 2.829386 4.921337 3.758597 2.520596 1.494946 4.294009 0.000000 1.375420 5.417424 4.573405 1.356965 2.446832 3.662800 2.198308 4.958000 0.000000 1.468309 5.008401 3.078743 2.304667 3.662772 4.256356 1.486104 5.749330 2.252468 0.000000 4.655151 1.366858 2.407885 2.708238 2.439692 1.411364 2.395683 2.513789 4.052651 3.845074 0.000000 3.707209 2.391777 1.358581 2.356617 2.843538 2.457472 1.380532 3.817489 3.497541 2.625939 1.407582 0.000000 4.160460 4.940484 5.598052 2.368760 1.408840 2.544373 3.662995 3.062030 2.794737 4.626684 3.790304 4.240923 0.000000 3.702514 6.125955 6.289547 2.711408 2.442000 3.791956 4.052849 4.469758 2.391441 4.592653 4.865401 4.983760 1.412299 0.000000 2.462859 6.339125 5.871702 2.362963 2.847667 4.244877 3.499152 5.270841 1.379886 3.606155 4.986435 4.700644 2.458628 1.407149 0.000000 6.932642 2.998630 5.330710 4.709466 3.595460 2.524186 5.078148 1.540057 5.918534 6.522454 3.110115 4.420033 4.135733 5.495348 6.275257 0.000000 6.932957 2.998458 5.330682 4.709653 3.595805 2.524451 5.078251 1.540194 5.918856 6.522546 3.110127 4.420025 4.136201 5.495846 6.275671 2.523500 0.000000 4.964391 7.439526 7.777062 4.205185 3.803392 5.049845 5.544763 5.431184 3.759327 6.005165 6.241975 6.461165 2.507647 1.493778 2.504390 6.396718 6.396864 0.000000 6.226149 3.907206 5.807803 3.985568 2.604459 2.142394 4.807352 1.092658 4.992643 6.179874 3.423626 4.598766 2.593675 3.976332 5.011128 2.109287 2.109190 4.697434 0.000000 2.087023 5.351867 3.195477 3.045454 4.343343 4.838253 2.152204 6.312894 2.981067 1.094100 4.299772 3.025517 5.319929 5.278527 4.269180 6.869143 7.192918 6.661806 6.790951 0.000000 2.086940 5.351972 3.195878 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.105954"
                                 y3="1.907536"
                                 z3="0.023332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.283069"
                                 y3="-0.682989"
                                 z3="-0.026605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.397381"
                                 y3="-2.868624"
                                 z3="-0.034848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.861862"
                                 y3="-0.643221"
                                 z3="0.005745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.117137"
                                 y3="-1.881256"
                                 z3="-0.008483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.043339"
                                 y3="1.845422"
                                 z3="0.000398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.446888"
                                 y3="1.726729"
                                 z3="-0.010467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.101531"
                                 y3="0.437832"
                                 z3="-0.024026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.983665"
                                 y3="2.038001"
                                 z3="-1.252484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.964258"
                                 y3="2.023978"
                                 z3="1.313542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.321752"
                                 y3="2.970217"
                                 z3="-0.007575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.409174"
                                 y3="2.766287"
                                 z3="0.022629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.424292"
                                 y3="-3.500862"
                                 z3="-0.942668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.436667"
                                 y3="-3.513099"
                                 z3="0.863849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.607998"
                                 y3="2.849476"
                                 z3="0.011258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.192914"
                                 y3="0.365438"
                                 z3="-0.031392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.720716"
                                 y3="1.219595"
                                 z3="-1.303016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.529389"
                                 y3="3.000216"
                                 z3="-1.239722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.362616"
                                 y3="2.006378"
                                 z3="-2.1664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.329691"
                                 y3="1.98132"
                                 z3="2.217674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.509129"
                                 y3="2.986743"
                                 z3="1.320052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.701347"
                                 y3="1.205704"
                                 z3="1.365767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.992367"
                                 y3="2.986044"
                                 z3="0.872622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.716166"
                                 y3="3.892151"
                                 z3="0.012226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.96653"
                                 y3="3.007687"
                                 z3="-0.906304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.496172"
                                 y3="-1.726006"
                                 z3="0.011349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.442751"
                                 y3="-3.870995"
                                 z3="-0.020261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16O3/c1-7(2)12-9-4-8(3)5-11-13(9)10(6-18-11)14(16)15(12)17/h4-5,7,16-17H,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,13,15,10,8,14,5,7,9,6,4,12,11,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34OOOC3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s4;s1s7;s2s6;s3s7s11;s5;s13;s9s14;s8;s8;s14;s8;s10;s10;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.066699 0.000000 4.722384 2.620029 0.000000 2.328740 4.139445 3.750836 0.000000 3.688034 3.739889 4.285905 1.421754 0.000000 4.752912 2.439653 3.727052 2.443599 1.447729 0.000000 2.404572 3.695556 2.518443 1.417824 2.530891 2.912228 0.000000 6.197150 2.906711 4.938386 3.868411 2.599037 1.529684 4.441346 0.000000 1.416421 5.546742 4.842912 1.416683 2.502648 3.779551 2.325181 5.096747 0.000000 1.510847 5.115890 3.355259 2.366164 3.753601 4.396102 1.523366 5.923550 2.358286 0.000000 4.739856 1.405937 2.387007 2.734793 2.441491 1.411493 2.446731 2.562470 4.145247 3.946736 0.000000 3.786061 2.421743 1.419944 2.386737 2.878114 2.518714 1.386813 3.915829 3.605215 2.701553 1.444835 0.000000 4.216825 5.032644 5.721727 2.413281 1.442626 2.602498 3.770938 3.149989 2.816118 4.727454 3.825385 4.307653 0.000000 3.779984 6.227522 6.479110 2.778186 2.488601 3.864501 4.183396 4.556556 2.415334 4.713738 4.917545 5.071473 1.408600 0.000000 2.522740 6.476189 6.129693 2.443679 2.924899 4.365702 3.637897 5.411115 1.387850 3.719798 5.079845 4.814102 2.493603 1.445682 0.000000 7.076013 3.083779 5.317419 4.811432 3.667517 2.556864 5.213294 1.554060 6.053516 6.689631 3.167102 4.515755 4.221796 5.579462 6.410870 0.000000 7.077387 3.085114 5.319438 4.813319 3.668199 2.557394 5.215696 1.553990 6.054593 6.691756 3.168527 4.517793 4.221027 5.578696 6.410830 2.566137 0.000000 5.059933 7.567438 7.988537 4.298548 3.879569 5.143010 5.701411 5.530845 3.798044 6.147846 6.318779 6.575754 2.540943 1.520414 2.541995 6.494391 6.492661 0.000000 6.306372 3.982966 5.820332 4.034719 2.623581 2.138204 4.907526 1.105873 5.052978 6.295417 3.439471 4.656814 2.619792 3.993869 5.076450 2.152982 2.153083 4.735416 0.000000 2.114723 5.514295 3.536606 3.130884 4.464535 5.020141 2.219679 6.530434 3.084976 1.106610 4.456950 3.155105 5.442174 5.407625 4.378395 7.085554 7.407679 6.808055 6.945321 0.000000 2.114908 5.512819 3.534580 3.131249 4.464216 5.019301 2.219571 6.529925 3.085260 1.106593 4.455652 3.153695 5.441875 5.407474 4.378351 7.404925 7.087283 6.807813 6.945298 1.806601 0.000000 5.311160 5.292008 6.411988 3.421443 2.205680 2.898161 4.706925 2.872791 3.909681 5.772514 4.277753 5.035505 1.094424 2.154658 3.469147 3.893016 3.890810 2.716505 2.018919 6.473261 6.472710 0.000000 2.855365 7.540358 7.021600 3.448294 4.018574 5.459306 4.503623 6.485121 2.178699 4.274830 6.138328 5.765830 3.480112 2.214082 1.093806 7.469392 7.468916 2.746700 6.095112 4.841897 4.841632 4.361638 0.000000 7.283483 2.421490 4.779258 5.091002 4.153443 2.850068 5.192071 2.199981 6.426078 6.672083 2.939095 4.250849 4.978632 6.321962 6.984985 1.102537 2.840006 7.371513 3.081041 6.991686 7.327503 4.808492 8.060530 0.000000 8.080175 3.972257 6.351444 5.792488 4.550640 3.509127 6.276457 2.194407 6.987296 7.756807 4.196006 5.582444 4.876606 6.232874 7.211991 1.106270 2.791338 6.961122 2.478621 8.178705 8.456358 4.325002 8.248398 1.791989 0.000000 6.799754 3.635934 5.492752 4.656003 3.596496 2.799248 5.134893 2.206937 5.778738 6.515116 3.462564 4.617524 4.039983 5.278029 6.075114 1.105416 3.531611 6.156424 2.505666 6.794696 7.354019 3.778566 7.087025 1.791339 1.791034 0.000000 6.801751 3.637049 5.495150 4.658946 3.597519 2.799722 5.138406 2.206953 5.780388 6.518195 3.464060 4.620125 4.038826 5.276849 6.075010 3.531698 1.105419 6.153736 2.506342 7.357613 6.797568 3.775180 7.086166 3.861403 3.798817 4.384270 0.000000 8.081087 3.973884 6.353499 5.793798 4.550859 3.509464 6.278405 2.194327 6.987845 7.758538 4.197325 5.584268 4.875353 6.231537 7.211402 2.791803 1.106275 6.958722 2.478249 8.458579 8.180279 4.322328 8.247369 3.169868 2.559890 3.798810 1.790998 0.000000 7.285800 2.423692 4.782367 5.093697 4.154757 2.851165 5.195481 2.199995 6.427992 6.675244 2.941409 4.253942 4.978505 6.321888 6.985721 2.839546 1.102542 7.370447 3.081151 7.331630 6.994155 4.806987 8.060859 2.668889 3.168346 3.861280 1.791302 1.791965 0.000000 5.284029 8.209706 8.503518 4.807859 4.532335 5.819286 6.164369 6.250919 4.146336 6.467966 6.942264 7.111539 3.280023 2.180418 2.844459 7.353902 7.036662 1.106671 5.472424 7.209038 6.983590 3.494932 2.779395 8.206424 7.812746 7.112047 6.541181 7.514828 7.912397 0.000000 5.939428 7.575165 8.348936 4.820766 4.084869 5.140715 6.237413 5.214563 4.595757 6.888359 6.444221 6.930143 2.643405 2.182219 3.475937 6.125801 6.119699 1.103218 4.276226 7.565541 7.563076 2.351924 3.823662 7.092663 6.431942 5.839228 5.828890 6.425299 7.087562 1.786057 0.000000 5.291069 8.203899 8.502463 4.807392 4.527696 5.812834 6.164889 6.240963 4.150783 6.472325 6.937660 7.109960 3.273838 2.180067 2.851454 7.026048 7.343788 1.106732 5.460713 6.987525 7.214867 3.485211 2.792526 7.902431 7.503334 6.530587 7.103174 7.800166 8.197914 1.779246 1.785885 0.000000 6.169903 0.994777 2.018673 4.520406 4.401900 3.250936 3.767343 3.890434 5.872730 5.025392 1.960466 2.384178 5.776018 6.873268 6.943568 4.003460 4.005124 8.278826 4.953422 5.317070 5.315389 6.146483 7.968564 3.233348 4.889116 4.467464 4.469095 4.891102 3.235964 8.889512 8.375968 8.884924 0.000000 4.494772 3.605464 0.985612 4.038303 4.838193 4.508170 2.652309 5.816628 4.903586 3.011861 3.254973 2.016239 6.233658 6.816443 6.262308 6.229689 6.232553 8.336836 6.637505 3.034430 3.033280 7.026471 7.050404 5.722647 7.283864 6.324206 6.328080 7.286626 5.726709 8.795267 8.807047 8.795548 2.969599 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5391378 0.3841403 0.2367849</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= 208 209 209 209 209 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9870 NPrTT= 50512 LenC2= 9019 LenP2D= 29777.</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= 212 RedAO= T EigKep= 1.04D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34.</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">-805.441445067123</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.519856549325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078411482202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.731487700935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.211631151610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.737117363812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005629662877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.797470186712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060352822899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.799807803620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002337616908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.800079122426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000271318806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.800150588250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071465824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.800157982369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007394119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.800043962807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000114019562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.800044200591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.800044349653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.800044482711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.800044499188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.800044499930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.800044500121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.800044500137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.800044500129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-805.800044500</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.034851885508e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.559036211147e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.610361643384e+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=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   402653184 MDV=   147602860</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602860 LenY=   147557475</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=  22578 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">8.61040166e-02 -8.91869761e-01 -1.55823821e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 8 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">-0.012357528 -0.014712470 0.000045174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023315295 0.007129394 -0.000007990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038382382 -0.024886834 -0.000016080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011365634 0.016510307 0.000062219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002689866 0.004944850 -0.000719432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018870895 -0.000614159 0.000073162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035777317 -0.028133439 0.000146220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019183411 0.007088715 0.000032461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053713158 0.031494171 -0.000597756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004881817 -0.017591367 -0.000025364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018581167 0.016972177 0.000067460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035961277 0.011807504 -0.000017385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016089697 0.010304972 0.000078614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017761203 0.010462617 0.002158537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017936377 -0.013229137 -0.000315441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001509333 0.002551179 -0.005965035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001436325 0.002419348 0.005933011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005048258 0.004174313 0.002982977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009643999 0.002640813 -0.000011612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002889886 -0.008933452 -0.005439854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002870301 -0.008988172 0.005503964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003049522 0.005382791 0.000444598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006570800 0.001214564 0.000317938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002197426 -0.006190932 0.002205225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002345293 0.006932684 0.000129230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003543142 -0.000354387 -0.005900101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003531835 -0.000350866 0.005869753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002364011 0.007014945 -0.000135671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002203230 -0.006200258 -0.002199994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005887752 -0.000656116 0.000032464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002060411 0.006305793 0.001128505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002360927 0.006007794 -0.005859228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009692636 -0.016484210 -0.000003300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002099901 -0.014033132 0.000002734</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053713158</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012321881</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829688023150</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829766373733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078350583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829762895015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003478718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829761078668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001816347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829763781743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002703075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829763752817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829763796491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829763797518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829763797553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829763797581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829763797565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-805.829763798</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.019025323829e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.502429519178e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.583138866205e+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=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   402653184 MDV=   147602860</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602860 LenY=   147557475</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="212">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-18.818848 -18.797504 -18.787067 -9.979593 -9.976587 -9.967638 -9.957125 -9.927766 -9.915895 -9.914152 -9.911562 -9.907839 -9.900383 -9.896701 -9.891730 -9.887391 -9.867765 -9.867743 -0.996693 -0.974297 -0.960999 -0.798968 -0.756172 -0.731277 -0.691524 -0.685841 -0.677489 -0.623707 -0.622412 -0.598912 -0.569775 -0.565038 -0.545554 -0.516412 -0.487594 -0.482284 -0.469305 -0.437776 -0.434481 -0.428220 -0.405359 -0.394680 -0.386554 -0.382450 -0.368415 -0.366833 -0.364172 -0.349402 -0.340659 -0.334960 -0.334454 -0.328311 -0.324970 -0.319800 -0.310222 -0.305453 -0.295445 -0.289177 -0.282838 -0.278118 -0.264797 -0.249056 -0.222703 -0.190454 -0.168510 -0.055132 -0.032434 -0.015917 0.001416 0.033933 0.054476 0.071731 0.091244 0.095941 0.104098 0.110534 0.123108 0.124231 0.129600 0.137170 0.145776 0.150325 0.154477 0.160127 0.161669 0.166325 0.177194 0.181994 0.189813 0.190562 0.196408 0.200041 0.203182 0.209993 0.219030 0.227517 0.232572 0.236972 0.246108 0.254224 0.256942 0.260394 0.267278 0.284902 0.288822 0.290463 0.299818 0.311074 0.311649 0.319340 0.320708 0.328496 0.348065 0.351314 0.356863 0.370480 0.376463 0.380198 0.380693 0.389735 0.399563 0.406935 0.413401 0.414215 0.427841 0.436241 0.441111 0.442806 0.451364 0.461524 0.470226 0.485856 0.497278 0.523089 0.530258 0.538458 0.542600 0.553291 0.570449 0.571598 0.599267 0.615443 0.621570 0.630606 0.656026 0.672144 0.693800 0.694085 0.724726 0.734459 0.766405 0.793559 0.796553 0.821901 0.823260 0.832154 0.849480 0.884846 0.891408 0.900831 0.917781 0.936746 0.976289 0.980959 0.989223 1.009515 1.031766 1.041518 1.066591 1.070856 1.080031 1.086589 1.087320 1.106376 1.123517 1.127197 1.134190 1.150739 1.159942 1.180893 1.199405 1.225025 1.237764 1.249423 1.249723 1.279846 1.310519 1.322860 1.335841 1.399044 1.469745 1.701917 1.778652 1.783339 22.284289 22.491138 22.543701 22.561535 22.588699 22.618239 22.628498 22.641932 22.643233 22.695069 22.707709 22.727965 22.763661 22.785234 22.847454 41.490665 41.542050 41.552415</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">29.117340 29.117056 29.116635 15.954819 15.958258 15.954936 15.953059 15.951621 15.953324 15.956830 15.954296 15.948679 15.958649 15.954194 15.953945 15.955892 15.956725 15.957152 2.507379 2.426723 2.661489 1.621299 1.564449 1.568673 1.583980 1.713209 1.655041 1.610512 1.596959 1.346485 1.702521 1.665178 1.512147 1.588133 1.699257 1.612525 1.451382 1.055464 1.732925 1.447416 1.454207 1.396933 1.358452 1.286669 0.961236 1.213856 1.452595 1.179482 1.818220 1.505728 1.148967 1.312833 2.024332 1.463247 1.721741 1.574346 1.899179 1.591319 1.384192 1.537352 1.425988 1.324642 1.589109 1.758484 1.571598 1.646496 1.613994 1.575888 1.612260 2.166529 1.832951 1.625558 1.465415 1.278989 1.282004 1.718240 1.330854 1.353030 1.599105 1.644381 1.276802 1.608784 1.219624 1.176521 0.990584 1.396271 1.661841 0.926016 1.123938 1.655112 1.883499 1.074350 1.050405 1.715881 1.644997 1.089044 1.256169 1.827407 1.182561 1.389988 1.640421 1.469913 1.367371 1.725186 1.327457 1.400873 1.776192 1.434204 1.937898 1.346282 1.845587 1.453297 2.036944 1.174197 1.367638 1.743813 2.165275 1.784065 1.579428 1.971516 1.995353 2.596197 2.311806 1.634406 2.334819 2.266522 2.275111 1.978027 1.530419 2.391215 2.550721 1.469760 2.263473 1.608889 2.686774 2.951433 1.688332 2.303621 1.675737 2.385517 2.086908 2.499075 2.511462 1.795307 3.121877 3.008775 2.456734 2.457627 2.329267 2.345432 2.453366 2.659279 2.344223 2.601870 2.915352 2.429382 2.652182 2.653693 2.834732 3.051238 3.166908 2.727974 3.181843 2.899332 2.796643 2.967738 2.802611 2.698936 2.696528 2.547988 2.647721 2.577210 2.828782 2.819237 2.905462 2.594486 2.976794 2.966221 2.574078 2.849104 2.952574 3.099283 2.939355 2.725723 2.949340 2.963850 2.624033 2.966515 2.861690 2.964391 2.910862 4.939618 5.390901 5.133457 57.408785 57.410415 57.402294 57.410009 57.406347 57.407834 57.402310 57.394199 57.397282 57.391191 57.395131 57.406870 57.398138 57.392024 57.387777 105.846439 105.843908 105.840797</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.019025323829D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3184.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-28T12:33:11.000+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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O 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="34">-0.232577 -0.414104 -0.430979 -0.113109 0.392943 0.328100 0.125906 -0.206922 0.243968 -0.450412 -0.119850 -0.096385 -0.667757 0.558591 -0.629825 -0.736547 -0.736669 -0.838759 0.220290 0.239036 0.239215 0.245813 0.261730 0.254083 0.209794 0.219776 0.219900 0.209776 0.254074 0.224154 0.227140 0.236617 0.379096 0.383894</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-9.96764 -9.95712 -9.92777 -9.91590 -9.91415 -9.91156 -9.90784 -9.90038 -9.89670 -9.89173 -9.88739 -9.86777 -9.86774 -0.99669 -0.97430 -0.96100 -0.79897 -0.75617 -0.73128 -0.69152 -0.68584 -0.67749 -0.62371 -0.62241 -0.59891 -0.56978 -0.56504 -0.54555 -0.51641 -0.48759 -0.48228 -0.46931 -0.43778 -0.43448 -0.42822 -0.40536 -0.39468 -0.38655 -0.38245 -0.36842 -0.36683 -0.36417 -0.34940 -0.34066 -0.33496 -0.33445 -0.32831 -0.32497 -0.31980 -0.31022 -0.30545 -0.29544 -0.28918 -0.28284 -0.27812 -0.26480 -0.24906 -0.22270 -0.19045 -0.16851</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  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="212">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="212">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">1.13242 0.85926 0.95358 0.91068 1.10363 0.97573 1.31837 0.34051 0.19751 0.47480 1.13229 0.85945 0.94461 0.90961 1.03138 1.12055 1.30676 0.30079 0.31052 0.52911 1.13224 0.85956 0.93817 0.90293 1.15581 0.98056 1.33149 0.40816 0.22817 0.54173 1.17422 0.81370 0.74699 0.48297 0.91502 0.92301 0.82458 0.02007 -0.02134 0.24648 1.17433 0.81375 0.75110 0.45869 0.91556 0.91395 0.78416 -0.14281 -0.26483 0.20337 1.17434 0.81382 0.74460 0.45244 0.90473 0.89331 0.79367 -0.22110 -0.07040 0.24453 1.17422 0.81387 0.74098 0.39707 0.90736 0.89996 0.83828 -0.14920 -0.10138 0.23945 1.17430 0.81406 0.71921 0.62224 0.88430 0.87635 0.86043 0.05594 0.15184 0.02937 1.17441 0.81374 0.77310 0.30689 0.94074 0.79430 0.81456 -0.01678 -0.02827 0.18591 1.17440 0.81408 0.74221 0.66382 0.73168 0.88026 0.97731 0.08981 0.13534 0.21513 1.17438 0.81380 0.76172 0.39498 0.75098 0.95118 0.84201 0.03291 0.14943 0.21643 1.17432 0.81387 0.75145 0.40854 0.89791 0.79001 0.87510 0.10209 0.10011 0.22576 1.17431 0.81395 0.74165 0.58209 0.90578 0.92120 0.80358 0.24547 0.24182 0.27421 1.17444 0.81399 0.75770 0.38579 0.91625 0.89208 0.75138 -0.23373 -0.20879 0.21706 1.17427 0.81410 0.73838 0.58724 0.93567 0.89102 0.82155 0.21446 0.08910 0.26946 1.17426 0.81432 0.72473 0.70086 0.90185 0.92781 0.87259 0.21113 0.22828 0.16448 1.17426 0.81432 0.72474 0.70080 0.90285 0.92789 0.87151 0.21272 0.22824 0.16293 1.17419 0.81430 0.72296 0.74089 0.91767 0.88953 0.92336 0.22199 0.19319 0.22785 0.52172 0.26993 0.51114 0.24925 0.51114 0.24923 0.51740 0.24592 0.51201 0.23402 0.50839 0.23726 0.51165 0.28220 0.51133 0.27157 0.51133 0.27154 0.51164 0.28220 0.50839 0.23737 0.50817 0.26456 0.51188 0.26307 0.50811 0.26432 0.47040 0.14175 0.47932 0.13821</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O 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="34">-0.266482 -0.445069 -0.478812 -0.125703 0.392732 0.270059 0.239369 -0.188049 0.241403 -0.424043 -0.087825 -0.139162 -0.704058 0.533829 -0.535258 -0.720302 -0.720261 -0.825934 0.208354 0.239610 0.239633 0.236676 0.253967 0.254356 0.206152 0.217097 0.217124 0.206160 0.254234 0.227264 0.225051 0.227565 0.387850 0.382472</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">3.76841334e-02 -9.71941922e-01 -7.54245785e-03</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">0.0958 -2.4704 -0.0192</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4724</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.1977 -83.5422 -109.8126</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.7079 -0.0704 0.1428</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.6802 17.9753 -8.2951 -7.7079 -0.0704 0.1428</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.5963 -95.8209 1.0359 7.8707 9.4891 0.4754 -5.9415 -14.0739 -0.0652 0.3237</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3370.0189 -2034.8339 -304.2425 -156.4850 -11.8395 -56.9583 -4.2764 -11.7303 -7.2774 -957.1618 -639.3011 -461.2710 -3.3950 -4.0873 -0.3356</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">-805.8297638</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.295E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.223E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.1970259,13.3642152,-6.1671892,-5.7306577,-0.0523535,0.1061364</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H16O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0376841 -0.9719419 -0.0075425</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="-2.66518416"
                        y3="-2.04684441"
                        z3="-0.03819299">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000073069 -0.000022704 -0.000010261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000146803 -0.000011425 0.000020303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000026639 0.000045901 0.000002817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006754 0.000103473 0.000089205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000155445 -0.000034859 -0.000040365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000122260 -0.000090773 -0.000024171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000019271 -0.000093671 0.000046274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000017333 0.000060231 -0.000020348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000120123 0.000079796 -0.000017926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000056957 0.000000656 -0.000027449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000154893 0.000184513 -0.000017550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000064896 -0.000126516 -0.000033808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000101024 0.000007476 0.000021872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000156236 -0.000052765 0.000066100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000049203 0.000017075 -0.000018704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008845 0.000002164 -0.000016848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000020588 -0.000015533 0.000026637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000013903 -0.000000208 -0.000048354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000016428 -0.000018489 0.000003192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003949 0.000015603 0.000009697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006338 0.000022802 -0.000000344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000937 -0.000023512 0.000001902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000361 0.000001858 -0.000004694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008926 0.000017717 0.000007085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003050 -0.000005954 -0.000003417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000476 0.000004065 0.000012136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000828 0.000004434 -0.000013102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003245 -0.000008739 0.000000917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000977 0.000010056 -0.000007366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000012906 -0.000015229 0.000007209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000014564 -0.000036039 -0.000001774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000022398 0.000008366 -0.000008770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003968 -0.000041232 0.000001360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000008224 0.000011462 -0.000001456</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.26299072"
                        y3="-0.75895539"
                        z3="0.01586248"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.9539717"
                        y3="-3.02840501"
                        z3="-0.00901994"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.87162652"
                        y3="-0.5616842"
                        z3="-0.01626252"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.18712521"
                        y3="0.68436168"
                        z3="-0.00171254"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.25966198"
                        y3="0.63335826"
                        z3="0.00939787"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.26915626"
                        y3="-1.84513261"
                        z3="-0.02006395"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.10595393"
                        y3="1.90753606"
                        z3="0.02333186"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2830688"
                        y3="-0.6829887"
                        z3="-0.02660486"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.39738069"
                        y3="-2.86862377"
                        z3="-0.03484832"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.86186164"
                        y3="-0.6432214"
                        z3="0.00574491"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.11713737"
                        y3="-1.88125642"
                        z3="-0.00848252"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.04333946"
                        y3="1.84542228"
                        z3="0.0003981"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.44688779"
                        y3="1.72672918"
                        z3="-0.01046655"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.10153089"
                        y3="0.43783246"
                        z3="-0.02402649"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.98366501"
                        y3="2.0380013"
                        z3="-1.25248385"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.964258"
                        y3="2.02397789"
                        z3="1.31354169"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.32175238"
                        y3="2.97021689"
                        z3="-0.00757543"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.4091744"
                        y3="2.76628717"
                        z3="0.02262851"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.42429217"
                        y3="-3.50086195"
                        z3="-0.94266775"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.43666695"
                        y3="-3.51309917"
                        z3="0.86384903"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.60799764"
                        y3="2.84947615"
                        z3="0.01125827"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.19291355"
                        y3="0.36543781"
                        z3="-0.03139189"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.72071616"
                        y3="1.21959463"
                        z3="-1.3030155"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.52938861"
                        y3="3.00021592"
                        z3="-1.23972214"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.3626165"
                        y3="2.00637814"
                        z3="-2.16640045"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.32969112"
                        y3="1.98131954"
                        z3="2.21767401"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.50912906"
                        y3="2.98674292"
                        z3="1.32005199"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.70134655"
                        y3="1.20570379"
                        z3="1.36576674"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.99236675"
                        y3="2.98604356"
                        z3="0.87262205"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.71616616"
                        y3="3.89215119"
                        z3="0.01222611"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.96653035"
                        y3="3.00768711"
                        z3="-0.90630434"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.49617224"
                        y3="-1.72600614"
                        z3="0.01134946"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.44275075"
                        y3="-3.87099478"
                        z3="-0.02026105"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H16O3/c1-7(2)12-9-4-8(3)5-11-13(9)10(6-18-11)14(16)15(12)17/h4-5,7,16-17H,6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,13,15,10,8,14,5,7,9,6,4,12,11,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34OOOC3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s4;s1s7;s2s6;s3s7s11;s5;s13;s9s14;s8;s8;s14;s8;s10;s10;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;s3;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000119497</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Aug-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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H16O3)]</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="-2.66518"
                        y3="-2.04684"
                        z3="-0.03819"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.26299"
                        y3="-0.75896"
                        z3="0.01586"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.95397"
                        y3="-3.0284"
                        z3="-0.00902"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.87163"
                        y3="-0.56168"
                        z3="-0.01626"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.18713"
                        y3="0.68436"
                        z3="-0.00171"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.25966"
                        y3="0.63336"
                        z3="0.0094"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.26916"
                        y3="-1.84513"
                        z3="-0.02006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.10595"
                        y3="1.90754"
                        z3="0.02333"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.28307"
                        y3="-0.68299"
                        z3="-0.02661"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.39738"
                        y3="-2.86862"
                        z3="-0.03485"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.86186"
                        y3="-0.64322"
                        z3="0.00575"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.11714"
                        y3="-1.88126"
                        z3="-0.00848"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.04334"
                        y3="1.84542"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.44689"
                        y3="1.72673"
                        z3="-0.01047"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.10153"
                        y3="0.43783"
                        z3="-0.02403"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.98367"
                        y3="2.0380"
                        z3="-1.25248"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.96426"
                        y3="2.02398"
                        z3="1.31354"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.32175"
                        y3="2.97022"
                        z3="-0.00758"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.40917"
                        y3="2.76629"
                        z3="0.02263"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.42429"
                        y3="-3.50086"
                        z3="-0.94267"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.43667"
                        y3="-3.5131"
                        z3="0.86385"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.6080"
                        y3="2.84948"
                        z3="0.01126"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.19291"
                        y3="0.36544"
                        z3="-0.03139"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.72072"
                        y3="1.21959"
                        z3="-1.30302"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.52939"
                        y3="3.00022"
                        z3="-1.23972"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.36262"
                        y3="2.00638"
                        z3="-2.1664"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.32969"
                        y3="1.98132"
                        z3="2.21767"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.50913"
                        y3="2.98674"
                        z3="1.32005"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.70135"
                        y3="1.2057"
                        z3="1.36577"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.99237"
                        y3="2.98604"
                        z3="0.87262"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.71617"
                        y3="3.89215"
                        z3="0.01223"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.96653"
                        y3="3.00769"
                        z3="-0.9063"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.49617"
                        y3="-1.72601"
                        z3="0.01135"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.44275"
                        y3="-3.8710"
                        z3="-0.02026"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <formula concise="C 15 H 16 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</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/C15H16O3/c1-7(2)12-9-4-8(3)5-11-13(9)10(6-18-11)14(16)15(12)17/h4-5,7,16-17H,6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,13,15,10,8,14,5,7,9,6,4,12,11,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34OOOC3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s4;s1s7;s2s6;s3s7s11;s5;s13;s9s14;s8;s8;s14;s8;s10;s10;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;s3;/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-23877.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=000119497-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000119497</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 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="34">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="34">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="34">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">0.000228 0.000058 0.019826 0.003384</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">-8.235746e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1311.5583450041</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-2.665184"
                                 y3="-2.046844"
                                 z3="-0.038193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.262991"
                                 y3="-0.758955"
                                 z3="0.015862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.953972"
                                 y3="-3.028405"
                                 z3="-0.00902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.871627"
                                 y3="-0.561684"
                                 z3="-0.016263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.187125"
                                 y3="0.684362"
                                 z3="-0.001713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.259662"
                                 y3="0.633358"
                                 z3="0.009398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.269156"
                                 y3="-1.845133"
                                 z3="-0.020064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.105954"
                                 y3="1.907536"
                                 z3="0.023332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.283069"
                                 y3="-0.682989"
                                 z3="-0.026605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.397381"
                                 y3="-2.868624"
                                 z3="-0.034848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.861862"
                                 y3="-0.643221"
                                 z3="0.005745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.117137"
                                 y3="-1.881256"
                                 z3="-0.008483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.043339"
                                 y3="1.845422"
                                 z3="0.000398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.446888"
                                 y3="1.726729"
                                 z3="-0.010467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.101531"
                                 y3="0.437832"
                                 z3="-0.024026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.983665"
                                 y3="2.038001"
                                 z3="-1.252484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.964258"
                                 y3="2.023978"
                                 z3="1.313542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.321752"
                                 y3="2.970217"
                                 z3="-0.007575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.409174"
                                 y3="2.766287"
                                 z3="0.022629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.424292"
                                 y3="-3.500862"
                                 z3="-0.942668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.436667"
                                 y3="-3.513099"
                                 z3="0.863849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.607998"
                                 y3="2.849476"
                                 z3="0.011258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.192914"
                                 y3="0.365438"
                                 z3="-0.031392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.720716"
                                 y3="1.219595"
                                 z3="-1.303016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.529389"
                                 y3="3.000216"
                                 z3="-1.239722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.362616"
                                 y3="2.006378"
                                 z3="-2.1664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.329691"
                                 y3="1.98132"
                                 z3="2.217674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.509129"
                                 y3="2.986743"
                                 z3="1.320052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.701347"
                                 y3="1.205704"
                                 z3="1.365767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.992367"
                                 y3="2.986044"
                                 z3="0.872622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.716166"
                                 y3="3.892151"
                                 z3="0.012226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.96653"
                                 y3="3.007687"
                                 z3="-0.906304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.496172"
                                 y3="-1.726006"
                                 z3="0.011349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.442751"
                                 y3="-3.870995"
                                 z3="-0.020261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16O3/c1-7(2)12-9-4-8(3)5-11-13(9)10(6-18-11)14(16)15(12)17/h4-5,7,16-17H,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,13,15,10,8,14,5,7,9,6,4,12,11,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34OOOC3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s4;s1s7;s2s6;s3s7s11;s5;s13;s9s14;s8;s8;s14;s8;s10;s10;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.066699 0.000000 4.722384 2.620029 0.000000 2.328740 4.139446 3.750837 0.000000 3.688034 3.739889 4.285906 1.421754 0.000000 4.752911 2.439653 3.727052 2.443599 1.447728 0.000000 2.404572 3.695556 2.518443 1.417825 2.530891 2.912228 0.000000 6.197150 2.906710 4.938386 3.868411 2.599037 1.529684 4.441346 0.000000 1.416420 5.546743 4.842913 1.416683 2.502649 3.779551 2.325181 5.096748 0.000000 1.510847 5.115891 3.355259 2.366165 3.753602 4.396102 1.523366 5.923550 2.358286 0.000000 4.739856 1.405937 2.387008 2.734793 2.441491 1.411493 2.446732 2.562470 4.145248 3.946737 0.000000 3.786061 2.421744 1.419945 2.386737 2.878114 2.518713 1.386812 3.915829 3.605215 2.701554 1.444835 0.000000 4.216824 5.032643 5.721726 2.413280 1.442625 2.602498 3.770938 3.149989 2.816118 4.727454 3.825384 4.307652 0.000000 3.779983 6.227522 6.479110 2.778186 2.488601 3.864501 4.183397 4.556556 2.415334 4.713738 4.917545 5.071473 1.408601 0.000000 2.522739 6.476190 6.129693 2.443678 2.924900 4.365702 3.637897 5.411116 1.387850 3.719798 5.079846 4.814101 2.493604 1.445682 0.000000 7.076013 3.083778 5.317419 4.811432 3.667516 2.556864 5.213294 1.554061 6.053516 6.689632 3.167102 4.515755 4.221796 5.579463 6.410870 0.000000 7.077386 3.085114 5.319438 4.813319 3.668199 2.557394 5.215697 1.553990 6.054594 6.691756 3.168527 4.517794 4.221026 5.578697 6.410830 2.566138 0.000000 5.059933 7.567438 7.988538 4.298548 3.879569 5.143010 5.701412 5.530844 3.798044 6.147846 6.318779 6.575753 2.540943 1.520414 2.541996 6.494391 6.492660 0.000000 6.306372 3.982966 5.820332 4.034719 2.623581 2.138204 4.907526 1.105873 5.052978 6.295417 3.439470 4.656813 2.619791 3.993869 5.076449 2.152983 2.153083 4.735416 0.000000 2.114724 5.514296 3.536606 3.130884 4.464536 5.020141 2.219679 6.530434 3.084976 1.106610 4.456950 3.155105 5.442173 5.407625 4.378395 7.085554 7.407679 6.808055 6.945321 0.000000 2.114908 5.512819 3.534581 3.131249 4.464217 5.019301 2.219571 6.529925 3.085260 1.106593 4.455652 3.153695 5.441875 5.407474 4.378350 7.404925 7.087283 6.807813 6.945297 1.806601 0.000000 5.311159 5.292008 6.411988 3.421443 2.205679 2.898161 4.706926 2.872792 3.909681 5.772514 4.277753 5.035505 1.094424 2.154658 3.469147 3.893017 3.890810 2.716504 2.018919 6.473261 6.472709 0.000000 2.855365 7.540359 7.021601 3.448294 4.018574 5.459307 4.503624 6.485121 2.178699 4.274830 6.138329 5.765830 3.480113 2.214082 1.093806 7.469392 7.468916 2.746701 6.095111 4.841897 4.841632 4.361638 0.000000 7.283483 2.421490 4.779259 5.091002 4.153443 2.850069 5.192071 2.199981 6.426079 6.672084 2.939095 4.250849 4.978631 6.321962 6.984986 1.102536 2.840006 7.371513 3.081042 6.991686 7.327503 4.808492 8.060530 0.000000 8.080175 3.972257 6.351444 5.792489 4.550640 3.509128 6.276457 2.194407 6.987297 7.756808 4.196006 5.582444 4.876606 6.232874 7.211992 1.106271 2.791339 6.961122 2.478621 8.178705 8.456358 4.325002 8.248399 1.791989 0.000000 6.799753 3.635933 5.492751 4.656003 3.596495 2.799248 5.134892 2.206937 5.778737 6.515116 3.462563 4.617523 4.039981 5.278028 6.075114 1.105416 3.531611 6.156424 2.505666 6.794695 7.354018 3.778565 7.087025 1.791339 1.791035 0.000000 6.801751 3.637050 5.495150 4.658946 3.597519 2.799723 5.138406 2.206952 5.780388 6.518196 3.464060 4.620125 4.038826 5.276849 6.075010 3.531698 1.105418 6.153735 2.506341 7.357613 6.797568 3.775180 7.086166 3.861403 3.798817 4.384269 0.000000 8.081087 3.973883 6.353499 5.793798 4.550859 3.509464 6.278405 2.194327 6.987845 7.758538 4.197324 5.584268 4.875353 6.231537 7.211402 2.791803 1.106274 6.958721 2.478249 8.458579 8.180279 4.322328 8.247370 3.169869 2.559890 3.798810 1.790998 0.000000 7.285801 2.423692 4.782367 5.093698 4.154758 2.851165 5.195482 2.199995 6.427993 6.675245 2.941409 4.253942 4.978505 6.321889 6.985721 2.839546 1.102543 7.370447 3.081152 7.331631 6.994156 4.806988 8.060860 2.668889 3.168346 3.861280 1.791303 1.791965 0.000000 5.284029 8.209706 8.503519 4.807859 4.532336 5.819287 6.164370 6.250919 4.146337 6.467967 6.942265 7.111539 3.280024 2.180419 2.844460 7.353903 7.036662 1.106671 5.472424 7.209039 6.983591 3.494932 2.779395 8.206424 7.812747 7.112047 6.541181 7.514828 7.912398 0.000000 5.939428 7.575165 8.348936 4.820766 4.084869 5.140715 6.237414 5.214562 4.595757 6.888359 6.444221 6.930142 2.643405 2.182219 3.475937 6.125801 6.119699 1.103217 4.276226 7.565540 7.563075 2.351924 3.823662 7.092663 6.431942 5.839227 5.828889 6.425299 7.087563 1.786057 0.000000 5.291068 8.203899 8.502463 4.807391 4.527695 5.812833 6.164889 6.240963 4.150783 6.472325 6.937659 7.109959 3.273838 2.180066 2.851454 7.026047 7.343788 1.106732 5.460713 6.987525 7.214866 3.485210 2.792526 7.902430 7.503334 6.530586 7.103173 7.800165 8.197914 1.779245 1.785885 0.000000 6.169903 0.994777 2.018673 4.520407 4.401900 3.250935 3.767343 3.890434 5.872729 5.025393 1.960465 2.384178 5.776017 6.873268 6.943568 4.003459 4.005124 8.278826 4.953421 5.317070 5.315389 6.146482 7.968564 3.233348 4.889116 4.467464 4.469095 4.891102 3.235965 8.889512 8.375968 8.884923 0.000000 4.494772 3.605464 0.985612 4.038304 4.838194 4.508170 2.652309 5.816628 4.903586 3.011862 3.254974 2.016240 6.233658 6.816443 6.262308 6.229689 6.232553 8.336836 6.637506 3.034431 3.033280 7.026471 7.050405 5.722647 7.283865 6.324206 6.328081 7.286627 5.726710 8.795268 8.807047 8.795548 2.969598 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H16O3</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="-2.714987"
                                 y3="2.128845"
                                 z3="0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.18707"
                                 y3="0.725078"
                                 z3="-0.001411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.922593"
                                 y3="3.019779"
                                 z3="-0.001701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.950742"
                                 y3="0.608823"
                                 z3="0.001561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.290682"
                                 y3="-0.650425"
                                 z3="0.000579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.156868"
                                 y3="-0.627765"
                                 z3="-0.000207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.323299"
                                 y3="1.880257"
                                 z3="0.001033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.978128"
                                 y3="-1.918294"
                                 z3="0.000813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.359576"
                                 y3="0.75774"
                                 z3="0.000662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.431345"
                                 y3="2.925665"
                                 z3="0.000497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.783907"
                                 y3="0.636804"
                                 z3="-0.000839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.063483"
                                 y3="1.889216"
                                 z3="-0.000569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.169429"
                                 y3="-1.794528"
                                 z3="0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.570426"
                                 y3="-1.648373"
                                 z3="-0.000211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.199788"
                                 y3="-0.346873"
                                 z3="-0.000292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.843854"
                                 y3="-2.056969"
                                 z3="1.28393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.843308"
                                 y3="-2.060478"
                                 z3="-1.282205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.469427"
                                 y3="-2.874527"
                                 z3="-0.001056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.26468"
                                 y3="-2.763248"
                                 z3="0.002246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.452445"
                                 y3="3.564628"
                                 z3="0.90375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.451495"
                                 y3="3.564497"
                                 z3="-0.90285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.753764"
                                 y3="-2.806944"
                                 z3="-0.000695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.289569"
                                 y3="-0.253129"
                                 z3="-0.001472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.596403"
                                 y3="-1.252781"
                                 z3="1.334302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.370711"
                                 y3="-3.029724"
                                 z3="1.281772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.216941"
                                 y3="-2.006846"
                                 z3="2.193003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.216262"
                                 y3="-2.011746"
                                 z3="-2.191264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.369256"
                                 y3="-3.033723"
                                 z3="-1.278114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.596637"
                                 y3="-1.25714"
                                 z3="-1.334584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.133832"
                                 y3="-2.883397"
                                 z3="-0.886047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.881882"
                                 y3="-3.808228"
                                 z3="-0.010086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.121306"
                                 y3="-2.893125"
                                 z3="0.893128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.439103"
                                 y3="1.687399"
                                 z3="-0.001789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.427901"
                                 y3="3.87225"
                                 z3="0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16O3/c1-7(2)12-9-4-8(3)5-11-13(9)10(6-18-11)14(16)15(12)17/h4-5,7,16-17H,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,13,15,10,8,14,5,7,9,6,4,12,11,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34OOOC3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s4;s1s7;s2s6;s3s7s11;s5;s13;s9s14;s8;s8;s14;s8;s10;s10;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5391378 0.3841403 0.2367849</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= 9870 NPrTT= 50512 LenC2= 9019 LenP2D= 29777.</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= 212 RedAO= T EigKep= 1.04D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34.</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">-805.505873698283</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.565611646769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059737948486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.766246879205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200635232436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.784292581820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018045702615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.826871582107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042579000287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829487284140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002615702033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829763012732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000275728592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829799092428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036079696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829806178589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007086161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829760236160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000045942429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829760492692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829760580048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829760755152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000175104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829760770639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829760771169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829760771301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829760771294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.829760771313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-805.829760771</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.019025284648e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.502429480701e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.583138846461e+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=259882369.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156346 IEndB=      156346 NGot=   402653184 MDV=   147602508</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602508 LenY=   147557123</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=  22578 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652628 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=259736056.</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= 22578 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 9.56D-15 1.00D-09 XBig12= 6.17D+02 1.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 1.81D+02 2.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 8.55D-01 9.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 4.06D-04 1.94D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 7.48D-08 3.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 6.24D-12 4.64D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 3.22D-15 5.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 494 with 105 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 180.40 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">232.881 14.418 212.864 -0.021 -0.001 95.452</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">481.354 46.277 426.832 -0.115 -0.003 148.097</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">PT2397S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-28T12:43:27.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.81885 -18.79750 -18.78707 -9.97959 -9.97659 -9.96764 -9.95712 -9.92777 -9.91589 -9.91415 -9.91156 -9.90784 -9.90038 -9.89670 -9.89173 -9.88739 -9.86777 -9.86774 -0.99669 -0.97430 -0.96100 -0.79897 -0.75617 -0.73128 -0.69152 -0.68584 -0.67749 -0.62371 -0.62241 -0.59891 -0.56978 -0.56504 -0.54555 -0.51641 -0.48759 -0.48228 -0.46931 -0.43778 -0.43448 -0.42822 -0.40536 -0.39468 -0.38655 -0.38245 -0.36841 -0.36683 -0.36417 -0.34940 -0.34066 -0.33496 -0.33445 -0.32831 -0.32497 -0.31980 -0.31022 -0.30545 -0.29544 -0.28918 -0.28284 -0.27812 -0.26480 -0.24906 -0.22270 -0.19045 -0.16851</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.05513 -0.03243 -0.01592 0.00142 0.03393 0.05448 0.07173 0.09124 0.09594 0.10410 0.11053 0.12311 0.12423 0.12960 0.13717 0.14578 0.15033 0.15448 0.16013 0.16167 0.16633 0.17719 0.18199 0.18981 0.19056 0.19641 0.20004 0.20318 0.20999 0.21903 0.22753 0.23257 0.23697 0.24611 0.25422 0.25694 0.26039 0.26727 0.28490 0.28882 0.29046 0.29982 0.31108 0.31165 0.31934 0.32071 0.32849 0.34807 0.35132 0.35686 0.37048 0.37646 0.38020 0.38069 0.38974 0.39956 0.40694 0.41340 0.41421 0.42784 0.43624 0.44112 0.44281 0.45137 0.46153 0.47023 0.48585 0.49727 0.52309 0.53026 0.53846 0.54260 0.55329 0.57044 0.57159 0.59927 0.61544 0.62157 0.63061 0.65603 0.67214 0.69380 0.69409 0.72472 0.73446 0.76640 0.79356 0.79655 0.82190 0.82326 0.83216 0.84948 0.88485 0.89141 0.90083 0.91778 0.93675 0.97629 0.98096 0.98922 1.00952 1.03177 1.04152 1.06659 1.07086 1.08002 1.08659 1.08731 1.10637 1.12352 1.12720 1.13420 1.15074 1.15994 1.18088 1.19942 1.22504 1.23776 1.24942 1.24972 1.27984 1.31052 1.32286 1.33584 1.39905 1.46975 1.70192 1.77866 1.78334 22.28429 22.49114 22.54370 22.56153 22.58870 22.61824 22.62850 22.64193 22.64323 22.69507 22.70771 22.72796 22.76366 22.78523 22.84745 41.49066 41.54205 41.55242</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O 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="34">-0.266477 -0.445070 -0.478818 -0.125548 0.392703 0.270017 0.239297 -0.188019 0.241368 -0.424039 -0.087848 -0.139097 -0.704080 0.533815 -0.535263 -0.720311 -0.720284 -0.825935 0.208337 0.239615 0.239639 0.236671 0.253972 0.254357 0.206153 0.217098 0.217128 0.206162 0.254240 0.227267 0.225055 0.227569 0.387853 0.382472</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.266477 -0.057217 -0.096347 -0.125548 0.392703 0.270017 0.239297 0.020318 0.241368 0.055215 -0.087848 -0.139097 -0.467410 0.533815 -0.281291 -0.042703 -0.042753 -0.146044</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.66922148e-02 9.71028062e-01 1.16755216e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.32881365e+02 1.44175275e+01 2.12864487e+02 -2.10484743e-02 -1.33217172e-03 9.54520849e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
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                     <module cmlx:templateRef="lowfreq">
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                               dictRef="g:1716.lowfreq"
                               size="9">-9.2692 -0.0007 -0.0005 0.0006 5.0808 8.9938 50.7441 62.5613 86.7555</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="96">72.55 89.98 124.82 156.59 192.61 207.67 237.09 250.57 318.85 325.73 326.95 342.97 365.63 372.44 387.95 438.39 490.23 533.46 566.25 603.55 606.19 635.46 693.23 720.13 724.92 782.77 823.48 841.50 914.69 922.90 1028.99 1039.44 1085.81 1143.95 1156.83 1230.45 1237.69 1259.56 1288.33 1324.95 1356.08 1377.09 1379.04 1419.75 1420.58 1452.61 1507.82 1557.44 1585.31 1603.46 1604.87 1626.60 1650.45 1671.58 1750.63 1789.47 1837.11 1868.08 1876.67 1883.42 1927.83 1965.09 1969.71 1994.52 2009.10 2014.66 2073.65 2084.40 2104.81 2106.62 2112.18 2122.20 2129.14 2132.23 2149.07 2157.81 2182.04 2335.16 2351.36 2359.99 4277.82 4285.28 4288.24 4295.18 4327.98 4367.76 4388.02 4413.03 4418.97 4437.68 4456.92 4464.88 4528.93 4549.95 5032.83 5231.75</array>
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               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
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                     <scalar dataType="xsd:string"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-805.557208</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-805.540051</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-805.539107</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-805.600840</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.378</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.149</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">180.018</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">60.923</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">54.399</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.801</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.375</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.958</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.732</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.942</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.290</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.920</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.890</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.909</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.746</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.886</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.494</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.390</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.946</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.801</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.907</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.799</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.901</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.782</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.815</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.665</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.756</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.702</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.669</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.674</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.729</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.599</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.696</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.665</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.391</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.720</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.209</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.532</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.761</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.484</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.987</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.428</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.894</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.784</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.424</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.887</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.379</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.821</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.838</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.290</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.705</scalar>
                        </list>
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.249</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.657</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.859</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.241</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.649</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.899</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.153</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.557</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.929</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.091</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.500</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.942</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.064</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.476</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.117253e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.069122</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">46.210862</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.199568e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.300092</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">12.203912</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.149911e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.175833</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.825552</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.593197</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.181397</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000119497</scalar>
                  </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">0.1441 2.4681 0.0030</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4723</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.9122 -83.7046 -109.8131</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.0240 0.0072 0.0090</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.4356 17.7721 -8.3365 8.0240 0.0072 0.0090</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.8872 87.7194 0.0038 18.1443 -13.4452 -0.0197 4.2379 10.8752 0.0302 0.0216</array>
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-805.8297608</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.848E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.805E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2725527</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2897094</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H16O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0377242 -0.9719213 -0.0075338</array>
                  <array dataType="xsd:double"
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