<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268674</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.4742"
                        y3="0.73831"
                        z3="-0.44022"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.06662"
                        y3="-2.20653"
                        z3="0.86254"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.64528"
                        y3="-1.16216"
                        z3="-0.31962"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.10369"
                        y3="1.26286"
                        z3="-0.17552"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.3946"
                        y3="0.14341"
                        z3="0.65343"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.04371"
                        y3="-0.06395"
                        z3="0.26057"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.50901"
                        y3="1.50829"
                        z3="-1.54893"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.33228"
                        y3="2.53359"
                        z3="0.62243"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.28452"
                        y3="-1.08289"
                        z3="0.52551"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.61688"
                        y3="-0.5899"
                        z3="-0.11497"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.01448"
                        y3="0.80517"
                        z3="0.78651"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.4300"
                        y3="-1.08578"
                        z3="-0.61801"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.3565"
                        y3="0.65072"
                        z3="0.43226"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.77599"
                        y3="-1.23577"
                        z3="-0.9659"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.74063"
                        y3="-0.36876"
                        z3="-0.44525"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.41722"
                        y3="0.42466"
                        z3="1.74465"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.17812"
                        y3="2.13261"
                        z3="-2.15925"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.46264"
                        y3="2.0154"
                        z3="-1.48933"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.35673"
                        y3="0.57561"
                        z3="-2.10816"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.94663"
                        y3="3.24794"
                        z3="0.05229"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.87972"
                        y3="2.34586"
                        z3="1.55509"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.38923"
                        y3="3.03424"
                        z3="0.86977"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.72687"
                        y3="1.5985"
                        z3="1.47328"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.69338"
                        y3="-1.7791"
                        z3="-1.0225"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.10665"
                        y3="1.32513"
                        z3="0.84376"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.07155"
                        y3="-2.03588"
                        z3="-1.64448"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.78761"
                        y3="-0.48876"
                        z3="-0.71805"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C12H12O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</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/C12H12O3/c1-12(2)9(10(13)11(14)15-12)8-6-4-3-5-7-8/h3-7,9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,15,13,14,11,12,6,5,9,10,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:27OO1O1CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s2s5;s1s3s9;s6;s6;s11;s12;s13s14;s5;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;/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-24972.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=000268674.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268674</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 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="27">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 10 9 10 5 7 8 6 9 16 11 12 17 18 19 20 21 22 10 13 23 14 24 15 25 15 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4911 1.3749 1.1932 1.1946 1.5631 1.5166 1.5178 1.5054 1.5206 1.1271 1.4051 1.4019 1.1 1.0976 1.0981 1.1013 1.0976 1.096 1.5583 1.3966 1.088 1.3983 1.0895 1.3989 1.0894 1.3976 1.09 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">4 1 1 1 5 5 7 4 4 4 6 6 9 5 5 11 4 4 4 17 17 18 4 4 4 20 20 21 2 2 5 1 1 3 6 6 13 6 6 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">10 5 7 8 7 8 8 6 9 16 9 16 16 11 12 12 17 18 19 18 19 19 20 21 22 21 22 22 5 10 10 3 9 9 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">113.1555 105.0199 104.8666 104.4432 114.7262 112.8992 113.5562 113.1851 105.514 109.0045 115.2231 107.8309 105.7204 118.5042 121.8194 119.6738 110.8418 111.8823 112.2162 107.8411 106.4906 107.295 110.7873 112.2492 111.8084 105.82 107.4902 108.3928 128.9645 124.7611 106.2499 120.771 108.3073 130.9139 120.036 120.3086 119.655 119.9579 120.6801 119.3539 120.2376 119.8284 119.9337 120.3421 119.6478 120.0099 119.7522 120.108 120.1393</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">10 10 10 4 4 1 1 1 7 7 7 8 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 4 4 9 9 16 16 4 4 6 6 16 16 5 5 12 12 5 5 11 11 2 2 5 5 6 6 23 23 6 6 24 24 11 11 25 25 12 12 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">4 4 4 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">5 7 8 3 9 6 9 16 6 9 16 6 9 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 12 11 12 11 12 2 10 2 10 2 10 13 23 13 23 14 24 14 24 1 3 1 3 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-10.8439 110.4417 -129.8651 -177.1289 3.7796 140.1244 13.2544 -99.8872 25.5407 -101.3293 145.5292 -106.6923 126.4377 13.2962 52.5553 172.9654 -66.3638 167.2282 -72.3616 48.3091 -60.8511 59.559 -179.7702 -59.0981 58.959 -178.9756 -172.6326 -54.5754 67.4899 54.5626 172.6197 -65.3149 81.5327 -97.8802 -156.9074 23.6797 -39.124 141.4632 170.4943 -11.2628 44.874 -136.8832 -74.0876 104.1553 -179.3232 0.8936 0.1026 -179.6806 179.4317 -1.6138 0.0256 178.98 -176.5524 4.4806 5.1106 -173.8564 -0.0601 -179.8665 179.7245 -0.0819 -0.1975 179.6157 -179.1658 0.6474 -0.1108 -179.8502 179.6954 -0.044 0.24 179.9793 -179.5725 0.1668</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">159</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 33762 LenC2= 6158 LenP2D= 21312.</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= 174 RedAO= T EigKep= 9.25D-04 NBF= 174</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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 10 out of a maximum of 159</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="75">0.00274 0.00514 0.00545 0.00688 0.00716 0.01553 0.02043 0.02082 0.02086 0.02105 0.02112 0.02116 0.02117 0.02122 0.02324 0.03018 0.03745 0.04598 0.04983 0.05633 0.05689 0.05784 0.05815 0.05945 0.06954 0.09230 0.12557 0.15403 0.15681 0.15862 0.15997 0.15998 0.15999 0.16000 0.16002 0.16004 0.16014 0.16060 0.16091 0.18546 0.20074 0.22001 0.22005 0.23452 0.23888 0.24606 0.25196 0.25273 0.26344 0.29422 0.30434 0.30720 0.30897 0.31528 0.32956 0.33574 0.33720 0.33901 0.33974 0.33993 0.34174 0.34822 0.34885 0.34937 0.34988 0.35069 0.41586 0.41752 0.45214 0.45411 0.45923 0.46498 0.46616 0.84667 1.08291</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.95695297D-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">0.00152155 0.00000101 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000128 0.00000113 0.00000113</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="149">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="149">2.90351 2.65082 2.35233 2.34062 2.97820 2.90174 2.88702 2.86757 2.89404 2.10448 2.68135 2.68084 2.08428 2.08494 2.08777 2.08485 2.08576 2.08724 2.93588 2.66834 2.07418 2.66826 2.06892 2.67150 2.07025 2.67186 2.07015 2.07015 1.93041 1.79604 1.86118 1.84811 1.98187 1.98806 1.96931 2.03532 1.78977 1.84002 2.06074 1.89703 1.81768 2.07967 2.13107 2.07235 1.91069 1.92755 1.95165 1.89869 1.88747 1.88659 1.92605 1.93812 1.91865 1.88943 1.89176 1.89885 2.25673 2.16675 1.85936 2.16543 1.87808 2.23914 2.10960 2.08746 2.08610 2.10226 2.09745 2.08319 2.09401 2.09228 2.09686 2.10141 2.08800 2.09373 2.08659 2.09830 2.09824 -0.44276 1.64741 -2.53427 -3.01860 0.15572 2.81582 0.53646 -1.36125 0.81123 -1.46813 2.91735 -1.47544 2.52839 0.63068 0.98490 3.07507 -1.10648 2.95041 -1.24260 0.85903 -1.03687 1.05330 -3.12825 -1.09594 0.99934 3.10155 -3.05674 -0.96145 1.14075 0.93363 3.02891 -1.15207 1.55222 -1.57441 -2.58662 0.56993 -0.52334 2.63321 2.70818 -0.46156 0.44440 -2.72534 -1.66038 1.45307 -3.10934 0.04101 0.01781 -3.11503 3.11127 -0.05597 -0.01543 3.10052 -2.96193 0.21421 0.20598 -2.90107 -0.00748 -3.13965 3.12536 -0.00681 0.00282 3.13478 -3.11334 0.01862 -0.00543 -3.13545 3.12671 -0.00331 0.00775 3.13777 -3.12418 0.00584</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="149">-0.00020 0.00011 0.00009 0.00002 0.00005 0.00001 0.00009 -0.00004 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00005 -0.00004 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="149">-0.00004 0.00009 -0.00001 0.00001 0.00005 0.00002 0.00001 -0.00003 0.00006 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00012 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00016 0.00002 -0.00005 -0.00009 -0.00003 0.00009 -0.00003 -0.00016 0.00008 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00006 -0.00001 0.00000 0.00001 0.00004 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00006 -0.00004 -0.00002 0.00007 -0.00002 -0.00006 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00021 -0.00019 -0.00013 -0.00009 0.00018 0.00028 0.00015 0.00024 0.00011 -0.00002 0.00007 0.00028 0.00014 0.00024 0.00009 0.00006 0.00008 0.00018 0.00015 0.00016 -0.00002 -0.00005 -0.00003 -0.00021 -0.00020 -0.00022 -0.00019 -0.00019 -0.00021 -0.00002 -0.00001 -0.00003 0.00009 0.00012 0.00019 0.00023 0.00022 0.00026 -0.00055 -0.00003 -0.00070 -0.00018 -0.00074 -0.00022 0.00005 0.00003 0.00002 0.00000 -0.00004 -0.00007 -0.00001 -0.00003 0.00041 0.00069 -0.00008 0.00020 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00003 0.00000 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="149">-0.00075 0.00030 -0.00006 -0.00008 0.00030 -0.00001 0.00025 -0.00023 -0.00009 0.00008 0.00003 0.00005 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00021 -0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00027 0.00023 -0.00016 -0.00021 -0.00005 0.00018 -0.00032 -0.00009 -0.00003 0.00026 -0.00003 0.00016 -0.00011 -0.00005 0.00009 -0.00027 0.00002 -0.00001 0.00005 0.00013 0.00010 -0.00010 -0.00002 -0.00001 0.00000 0.00003 0.00033 -0.00016 -0.00018 0.00012 -0.00016 0.00005 0.00003 -0.00002 -0.00001 0.00002 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00049 -0.00055 -0.00036 0.00037 -0.00023 0.00084 0.00103 0.00121 0.00059 0.00078 0.00096 0.00102 0.00121 0.00139 0.00053 0.00041 0.00040 0.00062 0.00050 0.00049 0.00011 -0.00001 -0.00002 -0.00101 -0.00102 -0.00106 -0.00105 -0.00106 -0.00110 -0.00057 -0.00058 -0.00062 0.00154 0.00159 0.00121 0.00126 0.00134 0.00140 -0.00069 -0.00108 -0.00063 -0.00102 -0.00091 -0.00131 -0.00016 0.00011 -0.00022 0.00006 0.00009 0.00014 0.00014 0.00019 0.00057 -0.00007 0.00093 0.00029 0.00011 0.00014 -0.00016 -0.00013 0.00004 0.00000 -0.00001 -0.00005 0.00007 -0.00013 0.00004 -0.00016 -0.00014 0.00005 -0.00011 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="149">-0.00079 0.00039 -0.00007 -0.00007 0.00035 0.00001 0.00026 -0.00027 -0.00004 0.00006 0.00005 0.00008 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00033 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00004 0.00002 0.00043 0.00025 -0.00021 -0.00030 -0.00008 0.00027 -0.00035 -0.00025 0.00004 0.00027 -0.00006 0.00018 -0.00010 -0.00008 0.00010 -0.00032 0.00001 -0.00001 0.00005 0.00017 0.00012 -0.00012 -0.00003 0.00000 0.00000 0.00003 0.00039 -0.00020 -0.00019 0.00020 -0.00018 0.00000 0.00005 -0.00005 0.00000 0.00004 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00070 -0.00074 -0.00048 0.00028 -0.00005 0.00113 0.00118 0.00145 0.00070 0.00075 0.00103 0.00130 0.00135 0.00163 0.00062 0.00047 0.00048 0.00079 0.00065 0.00065 0.00009 -0.00005 -0.00005 -0.00121 -0.00121 -0.00128 -0.00125 -0.00124 -0.00131 -0.00059 -0.00059 -0.00065 0.00162 0.00171 0.00140 0.00149 0.00156 0.00165 -0.00124 -0.00111 -0.00133 -0.00120 -0.00166 -0.00153 -0.00011 0.00014 -0.00020 0.00005 0.00004 0.00007 0.00013 0.00016 0.00098 0.00062 0.00085 0.00049 0.00011 0.00011 -0.00014 -0.00013 0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00012 0.00004 -0.00012 -0.00011 0.00005 -0.00009 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="149">2.90272 2.65121 2.35227 2.34055 2.97855 2.90175 2.88729 2.86730 2.89400 2.10454 2.68139 2.68092 2.08427 2.08494 2.08775 2.08483 2.08577 2.08726 2.93621 2.66834 2.07420 2.66824 2.06893 2.67152 2.07025 2.67189 2.07015 2.07015 1.93037 1.79606 1.86160 1.84836 1.98166 1.98777 1.96923 2.03559 1.78942 1.83977 2.06078 1.89730 1.81762 2.07985 2.13096 2.07227 1.91079 1.92723 1.95167 1.89868 1.88752 1.88676 1.92618 1.93800 1.91862 1.88943 1.89176 1.89887 2.25712 2.16655 1.85916 2.16562 1.87790 2.23914 2.10965 2.08741 2.08610 2.10231 2.09740 2.08320 2.09400 2.09228 2.09686 2.10141 2.08800 2.09373 2.08659 2.09830 2.09824 -0.44346 1.64667 -2.53475 -3.01832 0.15567 2.81694 0.53763 -1.35980 0.81194 -1.46737 2.91838 -1.47413 2.52974 0.63231 0.98552 3.07555 -1.10600 2.95121 -1.24195 0.85968 -1.03678 1.05325 -3.12830 -1.09716 0.99813 3.10027 -3.05798 -0.96270 1.13944 0.93304 3.02833 -1.15272 1.55385 -1.57270 -2.58522 0.57142 -0.52178 2.63486 2.70693 -0.46267 0.44307 -2.72654 -1.66204 1.45154 -3.10945 0.04115 0.01761 -3.11498 3.11131 -0.05590 -0.01530 3.10067 -2.96095 0.21483 0.20682 -2.90058 -0.00737 -3.13953 3.12522 -0.00694 0.00284 3.13478 -3.11334 0.01860 -0.00539 -3.13557 3.12675 -0.00343 0.00764 3.13782 -3.12427 0.00591</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">0.000196 0.000025 0.005013 0.001522</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">-3.149904e-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 10 9 10 5 7 8 6 9 16 11 12 17 18 19 20 21 22 10 13 23 14 24 15 25 15 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.5365 1.4028 1.2448 1.2386 1.576 1.5355 1.5277 1.5175 1.5315 1.1136 1.4189 1.4186 1.103 1.1033 1.1048 1.1033 1.1037 1.1045 1.5536 1.412 1.0976 1.412 1.0948 1.4137 1.0955 1.4139 1.0955 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">4 1 1 1 5 5 7 4 4 4 6 6 9 5 5 11 4 4 4 17 17 18 4 4 4 20 20 21 2 2 5 1 1 3 6 6 13 6 6 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">10 5 7 8 7 8 8 6 9 16 9 16 16 11 12 12 17 18 19 18 19 19 20 21 22 21 22 22 5 10 10 3 9 9 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">110.6044 102.9053 106.6377 105.8887 113.5529 113.9076 112.8329 116.6153 102.5464 105.4254 118.0718 108.6916 104.1452 119.1564 122.1011 118.737 109.4745 110.4407 111.8215 108.7867 108.1439 108.0936 110.3548 111.0463 109.9304 108.2561 108.3897 108.796 129.3009 124.1455 106.5332 124.0699 107.606 128.2933 120.8709 119.6024 119.5247 120.4509 120.1753 119.3577 119.9779 119.8788 120.1412 120.402 119.6337 119.962 119.553 120.2235 120.2201</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">10 10 10 4 4 1 1 1 7 7 7 8 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 4 4 9 9 16 16 4 4 6 6 16 16 5 5 12 12 5 5 11 11 2 2 5 5 6 6 23 23 6 6 24 24 11 11 25 25 12 12 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">4 4 4 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">5 7 8 3 9 6 9 16 6 9 16 6 9 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 12 11 12 11 12 2 10 2 10 2 10 13 23 13 23 14 24 14 24 1 3 1 3 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-25.368 94.3897 -145.2028 -172.9531 8.9223 161.3346 30.7367 -77.9938 46.4802 -84.1176 167.1519 -84.5363 144.8659 36.1353 56.4307 176.1887 -63.3966 169.0462 -71.1958 49.2189 -59.4083 60.3497 -179.2356 -62.7928 57.2581 177.7055 -175.1381 -55.0871 65.3603 53.4929 173.5439 -66.0087 88.9358 -90.2071 -148.2023 32.6547 -29.9852 150.8718 155.1671 -26.4454 25.4622 -156.1504 -95.1328 83.2546 -178.1519 2.35 1.0202 -178.478 178.2624 -3.2071 -0.8841 177.6465 -169.706 12.2733 11.8017 -166.2189 -0.4286 -179.8885 179.0699 -0.39 0.1614 179.6095 -178.3812 1.067 -0.3113 -179.648 179.1472 -0.1895 0.4441 179.7809 -179.0023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.474198"
                                 y3="0.738306"
                                 z3="-0.440216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.066615"
                                 y3="-2.20653"
                                 z3="0.862543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.645281"
                                 y3="-1.16216"
                                 z3="-0.319618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.103693"
                                 y3="1.262857"
                                 z3="-0.175524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.394604"
                                 y3="0.14341"
                                 z3="0.653429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.043713"
                                 y3="-0.06395"
                                 z3="0.260571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.509011"
                                 y3="1.508294"
                                 z3="-1.548929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.332276"
                                 y3="2.533592"
                                 z3="0.622434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.284517"
                                 y3="-1.082888"
                                 z3="0.52551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.616881"
                                 y3="-0.589902"
                                 z3="-0.114966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.014475"
                                 y3="0.805167"
                                 z3="0.786512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.430003"
                                 y3="-1.085776"
                                 z3="-0.618005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.3565"
                                 y3="0.650715"
                                 z3="0.432259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.775991"
                                 y3="-1.235771"
                                 z3="-0.965899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.740629"
                                 y3="-0.368764"
                                 z3="-0.445253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.41722"
                                 y3="0.424656"
                                 z3="1.744648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.178118"
                                 y3="2.132612"
                                 z3="-2.159254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.462639"
                                 y3="2.015397"
                                 z3="-1.489332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.35673"
                                 y3="0.575608"
                                 z3="-2.10816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.946627"
                                 y3="3.247935"
                                 z3="0.052288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.879717"
                                 y3="2.345863"
                                 z3="1.555089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.389233"
                                 y3="3.03424"
                                 z3="0.869767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.726872"
                                 y3="1.598499"
                                 z3="1.47328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.69338"
                                 y3="-1.779102"
                                 z3="-1.022504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.106655"
                                 y3="1.325127"
                                 z3="0.843756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.071552"
                                 y3="-2.03588"
                                 z3="-1.644477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.787612"
                                 y3="-0.488755"
                                 z3="-0.718048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O3/c1-12(2)9(10(13)11(14)15-12)8-6-4-3-5-7-8/h3-7,9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,15,13,14,11,12,6,5,9,10,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:27OO1O1CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s2s5;s1s3s9;s6;s6;s11;s12;s13s14;s5;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1087191 0.4488110 0.3721850</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            size="174">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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="174">1.13241 0.85921 0.95512 0.89542 1.10215 1.08147 1.23770 0.29256 0.21618 0.43721 1.13249 0.85912 0.98421 0.83082 1.28996 1.12015 0.98452 0.38259 0.18030 0.30419 1.13248 0.85916 0.98140 0.82405 1.11288 1.24257 1.04641 0.22702 0.36918 0.34353 1.17453 0.81384 0.75485 0.45401 0.70313 0.88390 0.90999 -0.00276 -0.00474 -0.01403 1.17420 0.81388 0.71731 0.68498 0.89271 0.87936 0.90618 0.07169 0.03428 0.22290 1.17434 0.81391 0.75516 0.37360 0.88645 0.88009 0.84083 -0.16634 -0.09220 -0.00231 1.17419 0.81422 0.72495 0.70377 0.93397 0.93582 0.86892 0.20286 0.22876 0.13664 1.17420 0.81425 0.72731 0.69152 0.93287 0.88726 0.91597 0.22322 0.15655 0.21529 1.17455 0.81371 0.78932 0.40211 0.89289 0.88877 0.71511 0.12999 0.08725 0.15298 1.17453 0.81386 0.80293 0.26919 0.90857 0.80633 0.77974 0.10056 0.09621 0.15508 1.17435 0.81401 0.75141 0.53699 0.92552 0.87132 0.83848 0.05517 0.21815 0.23693 1.17434 0.81398 0.75178 0.55007 0.93722 0.87188 0.82631 0.11497 0.15983 0.18685 1.17438 0.81411 0.75568 0.51910 0.93056 0.86719 0.82417 0.07065 0.12758 0.14957 1.17438 0.81410 0.75607 0.52333 0.92088 0.87151 0.82897 -0.00787 0.16560 0.20216 1.17439 0.81413 0.75579 0.52809 0.94284 0.85647 0.82151 0.13587 0.07501 0.13721 0.49815 0.22314 0.50924 0.24283 0.50949 0.25306 0.51296 0.24735 0.50882 0.24382 0.51192 0.25198 0.51197 0.26585 0.52073 0.24089 0.51864 0.23451 0.51870 0.24884 0.51812 0.24669 0.51847 0.24441</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.7913 4.0358 0.1714</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2668</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.2969 -89.5734 -84.2058</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.5728 -4.4686 6.6504</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.2716 1.4520 6.8196 -6.5728 -4.4686 6.6504</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">107.6249 7.1071 14.2137 11.9775 15.2909 12.3697 -7.7500 -3.9059 -5.7014 9.6478</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2727.5531 -1003.6740 -400.4586 -34.2963 -49.9571 -11.5686 19.2301 22.2124 -1.8812 -623.5832 -504.3557 -221.1266 30.7692 9.3476 3.5777</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.639389"
                                 y3="0.85574"
                                 z3="-0.064975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.054448"
                                 y3="-2.310429"
                                 z3="0.367535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.836701"
                                 y3="-1.137539"
                                 z3="0.139426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.162942"
                                 y3="1.258217"
                                 z3="-0.202307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.411458"
                                 y3="0.109238"
                                 z3="0.571564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.067637"
                                 y3="-0.055436"
                                 z3="0.275211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.853748"
                                 y3="1.289247"
                                 z3="-1.706072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.040672"
                                 y3="2.63117"
                                 z3="0.456524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.329395"
                                 y3="-1.096496"
                                 z3="0.350277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.757966"
                                 y3="-0.529059"
                                 z3="0.12472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.011562"
                                 y3="0.67936"
                                 z3="1.03835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.539651"
                                 y3="-0.909083"
                                 z3="-0.754853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.394101"
                                 y3="0.583346"
                                 z3="0.767839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.922048"
                                 y3="-1.008266"
                                 z3="-1.02473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.854056"
                                 y3="-0.260252"
                                 z3="-0.269139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.534332"
                                 y3="0.35019"
                                 z3="1.651862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.552112"
                                 y3="1.977654"
                                 z3="-2.21094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.178057"
                                 y3="1.639027"
                                 z3="-1.880155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.960253"
                                 y3="0.291278"
                                 z3="-2.167912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.656557"
                                 y3="3.371404"
                                 z3="-0.081906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.37877"
                                 y3="2.598407"
                                 z3="1.506691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.010786"
                                 y3="2.968481"
                                 z3="0.431531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.663771"
                                 y3="1.324804"
                                 z3="1.855166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.835074"
                                 y3="-1.516062"
                                 z3="-1.332602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.108827"
                                 y3="1.156557"
                                 z3="1.368485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.272299"
                                 y3="-1.676498"
                                 z3="-1.818997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.926175"
                                 y3="-0.342201"
                                 z3="-0.478693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O3/c1-12(2)9(10(13)11(14)15-12)8-6-4-3-5-7-8/h3-7,9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,15,13,14,11,12,6,5,9,10,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:27OO1O1CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s2s5;s1s3s9;s6;s6;s11;s12;s13s14;s5;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.567033 0.000000 2.334201 3.027975 0.000000 1.536471 3.615483 3.606302 0.000000 2.434363 2.511941 3.670625 1.575994 0.000000 3.832494 3.097864 5.024133 2.632335 1.517453 0.000000 2.463664 4.159061 4.265344 1.535536 2.603011 3.070077 0.000000 2.445406 4.942419 4.703349 1.527746 2.601785 3.419896 2.551963 0.000000 2.387413 1.244800 2.516491 2.424402 1.531460 2.614422 3.185369 3.740339 0.000000 1.402752 2.476734 1.238601 2.417727 2.472488 3.857746 3.206880 3.611958 1.553601 0.000000 4.783281 4.334656 6.189617 3.457135 2.532578 1.418908 4.014201 3.669361 3.845660 5.004337 0.000000 4.588563 3.154817 5.455005 3.508063 2.569666 1.418642 3.386123 4.545205 3.080237 4.403133 2.441604 0.000000 6.096784 5.322007 7.459278 4.707789 3.839997 2.462348 4.966160 4.894661 5.030669 6.284821 1.412023 2.825760 0.000000 5.943503 4.409824 6.859493 4.743465 3.861247 2.456944 4.472071 5.580569 4.469138 5.814932 2.816623 1.411982 2.443228 0.000000 6.591810 5.357423 7.751406 5.242183 4.363245 2.846471 5.160343 5.731080 5.286884 6.629195 2.446873 2.452218 1.413697 1.413889 0.000000 2.763038 2.999818 3.925104 2.158149 1.113643 2.150814 3.501367 2.624516 2.102177 2.837216 2.639379 3.417521 4.033415 4.577784 4.829164 0.000000 2.654436 5.028306 4.521946 2.168790 3.540395 4.144573 1.102955 2.793567 4.007472 3.632217 4.994319 4.473527 5.939885 5.508259 6.164858 4.313439 0.000000 3.441864 4.708437 5.282642 2.181392 2.949357 2.882388 1.103301 2.815976 3.838010 4.164175 3.577761 3.100501 4.297589 3.907607 4.440225 3.826715 1.793760 0.000000 2.749629 3.634040 3.954653 2.199921 2.799829 3.193962 1.104799 3.516991 2.898872 3.026696 4.388896 3.112414 5.259689 4.250639 5.204526 3.843898 1.787740 1.787451 0.000000 2.700891 5.731296 5.013240 2.173410 3.552326 4.392265 2.760035 1.103253 4.500660 4.058252 4.685847 5.384345 5.831336 6.405782 6.602336 3.659655 2.546808 3.098490 3.784631 0.000000 2.663867 5.049706 4.676337 2.182515 2.829509 3.813703 3.508760 1.103737 3.871956 3.686879 3.923829 5.092569 5.233228 6.157371 6.221574 2.405958 3.773084 3.849007 4.358981 1.788388 0.000000 3.425438 5.385695 5.634526 2.168962 2.893643 3.207092 2.852471 1.104522 4.280972 4.471343 3.100227 4.333641 4.153166 5.139130 5.068174 2.939696 3.225995 2.671951 3.855832 1.790530 1.795492 0.000000 4.735415 4.776681 6.265947 3.496847 2.726135 2.180985 4.361374 3.313126 4.133573 5.097354 1.097609 3.437712 2.173956 3.914113 3.438376 2.413061 5.225068 4.032209 4.913129 4.354928 3.316709 2.731441 0.000000 4.393657 2.663040 4.912803 3.600869 2.796657 2.184623 3.295657 4.890698 2.773634 4.000987 3.438810 1.094826 3.920202 2.169816 3.438352 3.776929 4.321595 3.268955 2.680936 5.626703 5.467317 4.889043 4.349612 0.000000 6.905340 6.299309 8.360914 5.501752 4.707965 3.451523 5.839320 5.433553 5.973881 7.179213 2.176058 3.921238 1.095528 3.438369 2.180383 4.721171 6.747794 5.122245 6.241024 6.344197 5.675540 4.577651 2.498693 5.015598 0.000000 6.666099 4.889123 7.393495 5.558560 4.740642 3.445879 5.082584 6.506590 5.120325 6.438846 3.912027 2.173337 3.437069 1.095477 2.178590 5.535770 6.064766 4.535502 4.680638 7.265839 7.139150 6.105585 5.009456 2.490458 4.345805 0.000000 7.670983 6.352784 8.820579 6.301989 5.458677 3.941944 6.129893 6.731926 6.355179 7.710061 3.440926 3.444730 2.181221 2.181359 1.095475 5.902186 7.095816 5.332352 6.156686 7.568398 7.234726 5.995846 4.343855 4.340992 2.515233 2.512383 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1256978 0.4196636 0.3556957</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= 173 173 173 173 173 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 33762 LenC2= 6148 LenP2D= 21153.</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= 174 RedAO= T EigKep= 1.03D-03 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27.</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">-688.901996891790</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.001895947740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099899055950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.070547322277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068651374537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.596422940753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.474124381524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.213449640200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.617026699447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.245282557277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031832917077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.249011196937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003728639660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.249227628534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000216431597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.249240982632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013354098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.249242487417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001504784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.249356045348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113557931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.249356222546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.249356168721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.249356273813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.249356288118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.249356289015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.249356289072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.249356289079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-689.249356289</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">6.868148141654e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.577520932827e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.216716842921e+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=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   939524096 MDV=   823504652</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504652 LenY=   823473935</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=  15225 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">1.88503197e+00 1.58780225e+00 6.74373966e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005823899 0.011817948 -0.003218332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014108985 -0.077985948 0.022942621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061147568 -0.047613063 -0.008617797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000982070 0.003727753 0.004396022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004094110 0.004920285 0.010127965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003451152 -0.000762023 0.007971024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005828463 0.003973619 -0.010410922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002140057 0.011511510 0.000939232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020385292 0.073357275 -0.022998925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044496820 0.024602265 0.009892953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000191341 0.001309864 0.001774808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002848089 -0.004273425 -0.003181357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007733234 0.007871819 0.003901111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001890575 -0.007853828 -0.007404236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010043101 -0.001008219 -0.002615305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001944698 -0.001117410 -0.009745409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003328270 0.002350170 0.001921518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003440376 0.001436572 0.001248298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000802335 -0.004406686 -0.000244099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000030593 0.000576404 -0.003432891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000589226 -0.004122154 0.004170722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005810445 0.001379211 0.000971141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002154738 0.003651117 0.004340947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002139112 -0.002542950 -0.000976967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003116817 0.002587696 0.001653239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001228023 -0.002751946 -0.002394154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004562823 -0.000635858 -0.001011207</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077985948</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016990121</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264542999674</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264562704928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019705255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264556033089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006671840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264563459380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007426291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264563716251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264563733356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264563738307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264563738450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264563738475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264563738477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-689.264563738</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.859412650643e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.546233614275e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.201618502187e+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=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   939524096 MDV=   823504652</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504652 LenY=   823473935</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=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="174">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="174">-18.822738 -18.800979 -18.781394 -10.041976 -10.026041 -10.003907 -9.952884 -9.939871 -9.924947 -9.923421 -9.922493 -9.921970 -9.921666 -9.913330 -9.912290 -1.025262 -0.992477 -0.958166 -0.802802 -0.767521 -0.722095 -0.692231 -0.682879 -0.654594 -0.607760 -0.571160 -0.564611 -0.535292 -0.503226 -0.480310 -0.466505 -0.441557 -0.432522 -0.420904 -0.413682 -0.406176 -0.393465 -0.391782 -0.388592 -0.380820 -0.372492 -0.364071 -0.352907 -0.347940 -0.340009 -0.337758 -0.327162 -0.316977 -0.314180 -0.273405 -0.267011 -0.243564 -0.240484 -0.219177 -0.135019 -0.058664 -0.054624 -0.018085 0.023491 0.066710 0.072697 0.079775 0.084277 0.092995 0.107177 0.112001 0.117722 0.119976 0.120279 0.131014 0.139894 0.151681 0.153392 0.169093 0.174219 0.178152 0.184287 0.192371 0.203336 0.214203 0.220301 0.236139 0.240615 0.252897 0.259928 0.264125 0.273574 0.285731 0.293749 0.307598 0.313003 0.319741 0.333003 0.334838 0.345436 0.353801 0.355416 0.368048 0.370210 0.385578 0.388895 0.389210 0.396165 0.403365 0.422100 0.423627 0.441428 0.448275 0.471457 0.480977 0.491861 0.497904 0.525483 0.533947 0.547754 0.551678 0.568415 0.587564 0.603115 0.623490 0.650396 0.668437 0.679577 0.727378 0.746841 0.757166 0.768285 0.803654 0.815863 0.845912 0.856839 0.873976 0.897227 0.907189 0.911259 0.926948 0.937747 0.966085 0.989529 0.993815 1.013194 1.031843 1.055125 1.087807 1.092145 1.106223 1.125085 1.132333 1.146728 1.177554 1.234011 1.279762 1.283195 1.352392 1.426222 1.492011 1.637613 1.655613 1.734674 22.285899 22.413941 22.480594 22.498039 22.536190 22.542897 22.607593 22.621954 22.637654 22.671030 22.691904 22.763842 41.490547 41.504543 41.535344</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="174">29.115525 29.116306 29.116715 15.955118 15.954196 15.960987 15.954093 15.955236 15.954578 15.955689 15.956002 15.954938 15.955134 15.955216 15.955289 2.448357 2.726838 2.724499 1.512366 1.597610 1.556524 1.601982 1.687570 1.351008 1.762009 1.643182 1.439077 1.500827 1.649055 1.061018 1.272310 1.419566 1.417516 1.376256 1.994829 1.705077 1.483338 1.454790 1.540343 1.433651 1.666374 1.179857 1.427330 1.193760 1.758521 1.513761 1.392464 1.472000 1.609922 2.365434 2.393328 1.194389 1.290631 2.338243 2.195945 1.466891 1.395030 2.297108 2.413726 1.218258 1.530887 1.263269 1.251144 1.163764 1.167361 1.234654 1.524368 1.511373 1.876863 1.322926 1.434111 1.082412 1.121707 1.693051 1.699123 1.337399 1.396746 1.509217 1.748575 1.178136 1.410116 1.411736 1.246229 1.604535 1.513872 1.303839 1.399932 1.739572 2.135910 1.385040 1.565616 1.603405 1.571036 1.783765 2.202129 1.933060 1.921568 1.572767 2.050513 1.870544 2.037582 1.871432 1.984770 1.907452 2.007799 1.706813 2.291402 2.368863 2.191819 2.302653 1.822841 1.991244 2.625935 2.513665 1.753842 1.846801 2.344638 2.437694 2.678112 2.598836 1.952625 2.367095 2.283742 2.555757 2.548983 2.626085 2.569450 2.597861 2.697768 2.707786 2.616047 2.853870 2.703191 2.802441 2.864068 2.895913 2.808005 3.015231 2.928549 2.917348 2.930840 2.971412 2.869691 2.769605 2.669033 2.772467 2.627577 2.864844 2.765544 2.608913 2.778074 2.781442 2.938910 2.864481 3.059329 2.947702 5.073130 5.135544 5.367848 57.412343 57.410037 57.420354 57.389497 57.408003 57.405892 57.385259 57.392392 57.394582 57.397720 57.394044 57.381763 105.848375 105.843973 105.840056</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.859412650643D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1800.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 07:40:03 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.209447 -0.068342 -0.138674 0.327281 -0.397502 0.536477 -0.724083 -0.738444 -0.046686 0.093015 -0.422328 -0.387237 -0.232986 -0.249137 -0.241323 0.278708 0.247936 0.237450 0.239688 0.247352 0.236101 0.222183 0.238382 0.246845 0.232458 0.235196 0.237117</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="49">-10.00391 -9.95288 -9.93987 -9.92495 -9.92342 -9.92249 -9.92197 -9.92167 -9.91333 -9.91229 -1.02526 -0.99248 -0.95817 -0.80280 -0.76752 -0.72209 -0.69223 -0.68288 -0.65459 -0.60776 -0.57116 -0.56461 -0.53529 -0.50323 -0.48031 -0.46650 -0.44156 -0.43252 -0.42090 -0.41368 -0.40618 -0.39347 -0.39178 -0.38859 -0.38082 -0.37249 -0.36407 -0.35291 -0.34794 -0.34001 -0.33776 -0.32716 -0.31698 -0.31418 -0.27340 -0.26701 -0.24356 -0.24048 -0.21918</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.13502 -0.05866 -0.05462 -0.01808 0.02349 0.06671 0.07270 0.07977 0.08428 0.09300 0.10718 0.11200 0.11772 0.11998 0.12028 0.13101 0.13989 0.15168 0.15339 0.16909 0.17422 0.17815 0.18429 0.19237 0.20334 0.21420 0.22030 0.23614 0.24062 0.25290 0.25993 0.26413 0.27357 0.28573 0.29375 0.30760 0.31300 0.31974 0.33300 0.33484 0.34544 0.35380 0.35542 0.36805 0.37021 0.38558 0.38889 0.38921 0.39616 0.40336 0.42210 0.42363 0.44143 0.44827 0.47146 0.48098 0.49186 0.49790 0.52548 0.53395 0.54775 0.55168 0.56841 0.58756 0.60312 0.62349 0.65040 0.66844 0.67958 0.72738 0.74684 0.75717 0.76829 0.80365 0.81586 0.84591 0.85684 0.87398 0.89723 0.90719 0.91126 0.92695 0.93775 0.96608 0.98953 0.99382 1.01319 1.03184 1.05513 1.08781 1.09215 1.10622 1.12509 1.13233 1.14673 1.17755 1.23401 1.27976 1.28319 1.35239 1.42622 1.49201 1.63761 1.65561 1.73467 22.28590 22.41394 22.48059 22.49804 22.53619 22.54290 22.60759 22.62195 22.63765 22.67103 22.69190 22.76384 41.49055 41.50454 41.53534</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   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">7   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">8   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">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="174">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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="174">1.13250 0.85915 0.95974 0.90981 1.07856 1.06956 1.23661 0.29178 0.23665 0.44520 1.13259 0.85905 0.98748 0.85531 1.33028 1.08652 0.93547 0.40760 0.19295 0.32195 1.13258 0.85907 0.98577 0.84948 1.12598 1.23574 0.99909 0.24792 0.37879 0.34948 1.17461 0.81383 0.75237 0.49047 0.65792 0.89306 0.90836 0.01192 0.01183 -0.01452 1.17424 0.81389 0.71788 0.68910 0.88773 0.86886 0.90626 0.07143 0.04309 0.21144 1.17437 0.81397 0.75272 0.39832 0.88001 0.84810 0.86301 -0.15855 0.00217 -0.08548 1.17421 0.81427 0.72535 0.70138 0.93951 0.93315 0.85160 0.21176 0.22414 0.11739 1.17421 0.81427 0.72585 0.70085 0.93547 0.87173 0.91987 0.21688 0.14035 0.21702 1.17464 0.81375 0.78911 0.41771 0.90593 0.88031 0.66959 0.11388 0.07623 0.17112 1.17461 0.81388 0.80035 0.28393 0.91210 0.79801 0.74162 0.08794 0.09979 0.16069 1.17439 0.81403 0.75183 0.55839 0.92133 0.83123 0.86086 0.06074 0.22898 0.22001 1.17438 0.81400 0.75256 0.56342 0.93275 0.83386 0.84782 0.08344 0.18549 0.17830 1.17441 0.81413 0.75520 0.52788 0.92327 0.82780 0.85416 0.05941 0.16874 0.12586 1.17441 0.81412 0.75540 0.53445 0.91571 0.83104 0.85818 -0.00261 0.18870 0.17961 1.17443 0.81416 0.75613 0.53898 0.93982 0.81837 0.84262 0.13719 0.12655 0.08861 0.50285 0.21861 0.50769 0.24604 0.50636 0.25548 0.51030 0.26689 0.50758 0.24957 0.50888 0.26064 0.50745 0.25929 0.51630 0.25257 0.51517 0.24081 0.51558 0.25419 0.51538 0.25273 0.51528 0.25026</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.219570 -0.109197 -0.163900 0.300147 -0.383920 0.511358 -0.692755 -0.716507 -0.012267 0.127064 -0.421784 -0.366029 -0.230861 -0.249005 -0.236869 0.278542 0.246266 0.238156 0.222816 0.242849 0.230477 0.233265 0.231130 0.244016 0.230227 0.231888 0.234461</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.99697036e+00 1.67343010e+00 -1.53853505e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.0758 4.2534 -0.3911</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6339</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.2311 -92.3654 -81.3939</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.3991 -0.2020 5.2675</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.5677 -0.7019 10.2695 -6.3991 -0.2020 5.2675</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">130.2275 9.1439 6.8063 10.3138 11.3555 -2.3417 -5.4799 -6.3864 -5.5847 11.0326</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2957.4498 -979.5054 -419.3519 -48.4993 5.1560 -26.3678 -4.8746 7.3871 -3.1963 -668.2096 -518.8995 -211.3509 36.6661 6.9652 3.2451</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">-689.2645637</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.686E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.042E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.113325,-0.5218333,7.6351583,-4.7575816,-0.1501848,3.9162628</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H12O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.9969704 1.6734301 -0.1538535</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="-2.63938918"
                        y3="0.85573975"
                        z3="-0.06497476">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000229012 0.000160630 -0.000034822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000019393 -0.000098524 0.000000036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009526 -0.000027164 -0.000023506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000324647 -0.000135570 -0.000052792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000085838 -0.000016262 0.000000484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000058784 -0.000016180 0.000049881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000012208 -0.000017995 -0.000052851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000014128 0.000104315 0.000043198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000069549 0.000130352 -0.000047477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000036209 -0.000093502 0.000093171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000026396 0.000003740 -0.000023523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000017897 0.000006714 -0.000022462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002361 0.000003013 0.000001989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000015002 0.000000545 -0.000006391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004911 -0.000007667 0.000005130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012135 0.000010276 0.000010362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004481 0.000005464 0.000016143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002519 0.000006487 0.000027831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003813 0.000008785 0.000015356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000013937 -0.000004155 0.000005557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001641 -0.000012752 0.000002828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000013340 -0.000009887 0.000002884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001369 -0.000004566 0.000009188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006248 0.000003420 -0.000005741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000680 -0.000004057 -0.000001224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003062 0.000001348 -0.000004872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002085 0.000003193 -0.000008379</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.05444768"
                        y3="-2.31042859"
                        z3="0.36753522"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.83670064"
                        y3="-1.13753909"
                        z3="0.13942643"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.16294214"
                        y3="1.25821651"
                        z3="-0.20230742"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.41145761"
                        y3="0.10923784"
                        z3="0.57156372"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.06763666"
                        y3="-0.05543553"
                        z3="0.27521097"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.85374787"
                        y3="1.28924718"
                        z3="-1.7060715"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0406722"
                        y3="2.63116966"
                        z3="0.45652397"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.32939478"
                        y3="-1.09649555"
                        z3="0.35027683"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.75796613"
                        y3="-0.52905934"
                        z3="0.12471975"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.01156159"
                        y3="0.67936036"
                        z3="1.03835001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.53965062"
                        y3="-0.90908343"
                        z3="-0.75485335"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.39410066"
                        y3="0.58334575"
                        z3="0.76783854"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.92204756"
                        y3="-1.0082656"
                        z3="-1.02473035"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.85405609"
                        y3="-0.26025228"
                        z3="-0.26913893"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.53433153"
                        y3="0.35018962"
                        z3="1.65186196"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.55211223"
                        y3="1.97765428"
                        z3="-2.21093976"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.17805743"
                        y3="1.63902695"
                        z3="-1.88015532"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.96025268"
                        y3="0.29127835"
                        z3="-2.167912"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.65655722"
                        y3="3.37140359"
                        z3="-0.08190596"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.37877033"
                        y3="2.59840746"
                        z3="1.50669142"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.01078604"
                        y3="2.9684812"
                        z3="0.43153142"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.66377102"
                        y3="1.32480436"
                        z3="1.85516634"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.83507425"
                        y3="-1.51606175"
                        z3="-1.33260245"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.10882715"
                        y3="1.15655705"
                        z3="1.36848528"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.27229857"
                        y3="-1.6764981"
                        z3="-1.81899654"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.9261746"
                        y3="-0.34220066"
                        z3="-0.47869252"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12O3/c1-12(2)9(10(13)11(14)15-12)8-6-4-3-5-7-8/h3-7,9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,15,13,14,11,12,6,5,9,10,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:27OO1O1CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s2s5;s1s3s9;s6;s6;s11;s12;s13s14;s5;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268674</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H12O3)]</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="-2.63939"
                        y3="0.85574"
                        z3="-0.06498"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.05445"
                        y3="-2.31043"
                        z3="0.36754"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.8367"
                        y3="-1.13754"
                        z3="0.13943"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.16294"
                        y3="1.25822"
                        z3="-0.20231"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.41146"
                        y3="0.10924"
                        z3="0.57156"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.06764"
                        y3="-0.05544"
                        z3="0.27521"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.85375"
                        y3="1.28925"
                        z3="-1.70607"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.04067"
                        y3="2.63117"
                        z3="0.45652"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3294"
                        y3="-1.0965"
                        z3="0.35028"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.75797"
                        y3="-0.52906"
                        z3="0.12472"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.01156"
                        y3="0.67936"
                        z3="1.03835"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.53965"
                        y3="-0.90908"
                        z3="-0.75485"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.3941"
                        y3="0.58335"
                        z3="0.76784"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.92205"
                        y3="-1.00827"
                        z3="-1.02473"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.85406"
                        y3="-0.26025"
                        z3="-0.26914"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.53433"
                        y3="0.35019"
                        z3="1.65186"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.55211"
                        y3="1.97765"
                        z3="-2.21094"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.17806"
                        y3="1.63903"
                        z3="-1.88016"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.96025"
                        y3="0.29128"
                        z3="-2.16791"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.65656"
                        y3="3.3714"
                        z3="-0.08191"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.37877"
                        y3="2.59841"
                        z3="1.50669"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.01079"
                        y3="2.96848"
                        z3="0.43153"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.66377"
                        y3="1.3248"
                        z3="1.85517"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.83507"
                        y3="-1.51606"
                        z3="-1.3326"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.10883"
                        y3="1.15656"
                        z3="1.36849"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.2723"
                        y3="-1.6765"
                        z3="-1.8190"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.92618"
                        y3="-0.3422"
                        z3="-0.47869"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C12H12O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</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/C12H12O3/c1-12(2)9(10(13)11(14)15-12)8-6-4-3-5-7-8/h3-7,9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,15,13,14,11,12,6,5,9,10,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:27OO1O1CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s2s5;s1s3s9;s6;s6;s11;s12;s13s14;s5;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;/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-25569.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=000268674-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268674</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 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="27">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000355 0.000077 0.024589 0.006623</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">-2.551526e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">969.4092284052</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="-2.639389"
                                 y3="0.85574"
                                 z3="-0.064975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.054448"
                                 y3="-2.310429"
                                 z3="0.367535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.836701"
                                 y3="-1.137539"
                                 z3="0.139426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.162942"
                                 y3="1.258217"
                                 z3="-0.202307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.411458"
                                 y3="0.109238"
                                 z3="0.571564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.067637"
                                 y3="-0.055436"
                                 z3="0.275211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.853748"
                                 y3="1.289247"
                                 z3="-1.706072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.040672"
                                 y3="2.63117"
                                 z3="0.456524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.329395"
                                 y3="-1.096496"
                                 z3="0.350277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.757966"
                                 y3="-0.529059"
                                 z3="0.12472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.011562"
                                 y3="0.67936"
                                 z3="1.03835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.539651"
                                 y3="-0.909083"
                                 z3="-0.754853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.394101"
                                 y3="0.583346"
                                 z3="0.767839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.922048"
                                 y3="-1.008266"
                                 z3="-1.02473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.854056"
                                 y3="-0.260252"
                                 z3="-0.269139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.534332"
                                 y3="0.35019"
                                 z3="1.651862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.552112"
                                 y3="1.977654"
                                 z3="-2.21094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.178057"
                                 y3="1.639027"
                                 z3="-1.880155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.960253"
                                 y3="0.291278"
                                 z3="-2.167912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.656557"
                                 y3="3.371404"
                                 z3="-0.081906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.37877"
                                 y3="2.598407"
                                 z3="1.506691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.010786"
                                 y3="2.968481"
                                 z3="0.431531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.663771"
                                 y3="1.324804"
                                 z3="1.855166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.835074"
                                 y3="-1.516062"
                                 z3="-1.332602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.108827"
                                 y3="1.156557"
                                 z3="1.368485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.272299"
                                 y3="-1.676498"
                                 z3="-1.818997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.926175"
                                 y3="-0.342201"
                                 z3="-0.478693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O3/c1-12(2)9(10(13)11(14)15-12)8-6-4-3-5-7-8/h3-7,9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,15,13,14,11,12,6,5,9,10,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:27OO1O1CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s2s5;s1s3s9;s6;s6;s11;s12;s13s14;s5;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.567034 0.000000 2.334202 3.027976 0.000000 1.536471 3.615484 3.606302 0.000000 2.434363 2.511942 3.670625 1.575994 0.000000 3.832494 3.097864 5.024133 2.632336 1.517453 0.000000 2.463664 4.159062 4.265344 1.535537 2.603011 3.070077 0.000000 2.445406 4.942419 4.703350 1.527746 2.601785 3.419897 2.551964 0.000000 2.387414 1.244800 2.516491 2.424403 1.531460 2.614422 3.185370 3.740340 0.000000 1.402752 2.476734 1.238601 2.417727 2.472487 3.857746 3.206880 3.611958 1.553601 0.000000 4.783281 4.334657 6.189618 3.457135 2.532579 1.418908 4.014202 3.669362 3.845660 5.004337 0.000000 4.588563 3.154818 5.455006 3.508063 2.569667 1.418641 3.386123 4.545205 3.080237 4.403133 2.441604 0.000000 6.096784 5.322008 7.459279 4.707789 3.839998 2.462348 4.966161 4.894662 5.030670 6.284821 1.412023 2.825760 0.000000 5.943503 4.409824 6.859494 4.743466 3.861247 2.456944 4.472072 5.580570 4.469138 5.814932 2.816623 1.411982 2.443229 0.000000 6.591809 5.357424 7.751406 5.242183 4.363246 2.846471 5.160343 5.731079 5.286884 6.629194 2.446872 2.452217 1.413697 1.413889 0.000000 2.763037 2.999818 3.925104 2.158149 1.113643 2.150815 3.501368 2.624516 2.102177 2.837215 2.639380 3.417521 4.033416 4.577784 4.829165 0.000000 2.654436 5.028306 4.521946 2.168790 3.540395 4.144573 1.102954 2.793567 4.007472 3.632217 4.994319 4.473526 5.939886 5.508259 6.164857 4.313439 0.000000 3.441863 4.708437 5.282642 2.181391 2.949357 2.882388 1.103301 2.815975 3.838010 4.164175 3.577761 3.100501 4.297589 3.907608 4.440225 3.826714 1.793759 0.000000 2.749629 3.634040 3.954653 2.199922 2.799829 3.193963 1.104799 3.516991 2.898872 3.026696 4.388896 3.112414 5.259690 4.250640 5.204526 3.843898 1.787739 1.787451 0.000000 2.700891 5.731296 5.013241 2.173410 3.552326 4.392266 2.760035 1.103253 4.500661 4.058252 4.685848 5.384345 5.831336 6.405783 6.602336 3.659655 2.546809 3.098490 3.784632 0.000000 2.663866 5.049706 4.676337 2.182513 2.829508 3.813703 3.508760 1.103737 3.871956 3.686878 3.923829 5.092568 5.233228 6.157371 6.221573 2.405957 3.773084 3.849006 4.358980 1.788388 0.000000 3.425437 5.385695 5.634526 2.168961 2.893643 3.207093 2.852471 1.104521 4.280972 4.471343 3.100227 4.333640 4.153167 5.139130 5.068173 2.939695 3.225995 2.671951 3.855831 1.790530 1.795491 0.000000 4.735414 4.776681 6.265947 3.496846 2.726135 2.180985 4.361374 3.313126 4.133573 5.097353 1.097609 3.437711 2.173955 3.914113 3.438375 2.413061 5.225068 4.032208 4.913129 4.354928 3.316708 2.731441 0.000000 4.393656 2.663039 4.912802 3.600869 2.796657 2.184623 3.295657 4.890698 2.773634 4.000987 3.438810 1.094827 3.920202 2.169816 3.438352 3.776929 4.321595 3.268956 2.680936 5.626703 5.467316 4.889043 4.349612 0.000000 6.905340 6.299310 8.360914 5.501752 4.707965 3.451523 5.839320 5.433553 5.973881 7.179213 2.176058 3.921237 1.095527 3.438369 2.180383 4.721171 6.747793 5.122245 6.241024 6.344197 5.675540 4.577651 2.498693 5.015598 0.000000 6.666099 4.889124 7.393496 5.558561 4.740643 3.445879 5.082584 6.506590 5.120326 6.438847 3.912027 2.173338 3.437070 1.095477 2.178590 5.535771 6.064766 4.535502 4.680639 7.265839 7.139150 6.105585 5.009456 2.490459 4.345805 0.000000 7.670983 6.352785 8.820580 6.301990 5.458678 3.941944 6.129893 6.731926 6.355180 7.710061 3.440927 3.444730 2.181222 2.181358 1.095476 5.902187 7.095816 5.332353 6.156687 7.568399 7.234726 5.995846 4.343856 4.340993 2.515234 2.512383 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H12O3</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="2.573244"
                                 y3="0.754744"
                                 z3="0.11163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.960234"
                                 y3="-2.36742"
                                 z3="-0.499939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.752031"
                                 y3="-1.237825"
                                 z3="-0.186064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.099749"
                                 y3="1.165255"
                                 z3="0.256679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.343922"
                                 y3="0.066329"
                                 z3="-0.582872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.139509"
                                 y3="-0.097778"
                                 z3="-0.308707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.776701"
                                 y3="1.121052"
                                 z3="1.757199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.997722"
                                 y3="2.571953"
                                 z3="-0.330517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.247378"
                                 y3="-1.159049"
                                 z3="-0.41678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.679471"
                                 y3="-0.619453"
                                 z3="-0.149157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.068638"
                                 y3="0.685892"
                                 z3="-1.040746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.629915"
                                 y3="-0.998936"
                                 z3="0.671068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.454578"
                                 y3="0.590664"
                                 z3="-0.787937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.015739"
                                 y3="-1.097296"
                                 z3="0.923079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.932889"
                                 y3="-0.300949"
                                 z3="0.199374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.479444"
                                 y3="0.362014"
                                 z3="-1.647956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.477254"
                                 y3="1.774668"
                                 z3="2.303568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.253079"
                                 y3="1.472272"
                                 z3="1.940147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.868652"
                                 y3="0.099256"
                                 z3="2.16715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.616016"
                                 y3="3.276451"
                                 z3="0.251343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.34537"
                                 y3="2.590439"
                                 z3="-1.377911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.050429"
                                 y3="2.918713"
                                 z3="-0.297276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.706582"
                                 y3="1.369339"
                                 z3="-1.819566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.937055"
                                 y3="-1.642736"
                                 z3="1.222532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.157714"
                                 y3="1.202048"
                                 z3="-1.364122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.380275"
                                 y3="-1.802296"
                                 z3="1.678168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.007719"
                                 y3="-0.382266"
                                 z3="0.394809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O3/c1-12(2)9(10(13)11(14)15-12)8-6-4-3-5-7-8/h3-7,9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,15,13,14,11,12,6,5,9,10,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:27OO1O1CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s2s5;s1s3s9;s6;s6;s11;s12;s13s14;s5;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1256976 0.4196636 0.3556957</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= 6555 NPrTT= 33762 LenC2= 6148 LenP2D= 21153.</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= 174 RedAO= T EigKep= 1.03D-03 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27.</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">-688.918827023392</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.002820584760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083993561368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.047377217449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044556632688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.588525008695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.458852208754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.236410509095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.647885500400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.255586605766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019176096671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.263647312981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008060707216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264445913532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000798600551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264466190855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020277323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264468119272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001928418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264542787155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074667883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264542754301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000032854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264542931072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264543027866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264543077692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264543078083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264543078126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.264543078123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-689.264543078</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">6.859414151910e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.546233767084e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.201618580410e+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=118699333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111808 IEndB=      111808 NGot=   939524096 MDV=   823504364</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504364 LenY=   823473647</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=  15225 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523648 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=118595578.</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= 15225 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 2.84D+02 7.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 1.24D+02 2.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 3.14D-01 7.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 1.99D-04 1.10D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 2.58D-08 1.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 3.44D-12 1.56D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 1.08D-15 3.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 391 with 84 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 130.70 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">170.759 -7.000 123.882 -2.978 -14.068 97.463</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">299.798 -23.765 252.284 -7.928 -43.879 176.409</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">PT1456S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 07:46:14 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.82274 -18.80098 -18.78139 -10.04198 -10.02604 -10.00390 -9.95288 -9.93986 -9.92494 -9.92341 -9.92249 -9.92196 -9.92166 -9.91333 -9.91228 -1.02526 -0.99248 -0.95817 -0.80280 -0.76752 -0.72210 -0.69223 -0.68288 -0.65459 -0.60776 -0.57116 -0.56461 -0.53529 -0.50323 -0.48031 -0.46650 -0.44156 -0.43252 -0.42090 -0.41368 -0.40618 -0.39346 -0.39178 -0.38859 -0.38082 -0.37249 -0.36407 -0.35291 -0.34794 -0.34001 -0.33776 -0.32716 -0.31697 -0.31418 -0.27341 -0.26701 -0.24356 -0.24048 -0.21918</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.13502 -0.05866 -0.05462 -0.01809 0.02349 0.06672 0.07270 0.07978 0.08428 0.09299 0.10718 0.11201 0.11773 0.11997 0.12028 0.13102 0.13990 0.15169 0.15340 0.16909 0.17422 0.17816 0.18430 0.19237 0.20334 0.21422 0.22031 0.23615 0.24062 0.25292 0.25993 0.26414 0.27358 0.28577 0.29376 0.30760 0.31301 0.31975 0.33300 0.33484 0.34544 0.35381 0.35541 0.36805 0.37020 0.38559 0.38890 0.38925 0.39618 0.40340 0.42210 0.42363 0.44144 0.44829 0.47147 0.48099 0.49187 0.49792 0.52548 0.53395 0.54776 0.55168 0.56842 0.58757 0.60312 0.62349 0.65035 0.66844 0.67958 0.72738 0.74684 0.75717 0.76829 0.80366 0.81586 0.84591 0.85684 0.87398 0.89724 0.90719 0.91127 0.92694 0.93775 0.96609 0.98952 0.99382 1.01320 1.03185 1.05513 1.08782 1.09216 1.10622 1.12509 1.13233 1.14673 1.17756 1.23402 1.27977 1.28319 1.35240 1.42624 1.49201 1.63762 1.65561 1.73468 22.28590 22.41394 22.48060 22.49804 22.53619 22.54290 22.60760 22.62196 22.63766 22.67104 22.69191 22.76385 41.49055 41.50454 41.53534</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.219594 -0.109176 -0.163902 0.300266 -0.383879 0.511373 -0.692739 -0.716600 -0.012322 0.127069 -0.421746 -0.366031 -0.230893 -0.248973 -0.236875 0.278522 0.246256 0.238136 0.222797 0.242865 0.230489 0.233285 0.231089 0.244006 0.230237 0.231876 0.234462</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.219594 -0.109176 -0.163902 0.300266 -0.105356 0.511373 0.014451 -0.009962 -0.012322 0.127069 -0.190657 -0.122025 -0.000656 -0.017096 -0.002413</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.98113743e+00 1.68436905e+00 2.23329239e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.70758871e+02 -7.00030950e+00 1.23881819e+02 -2.97777724e+00 -1.40678604e+01 9.74631632e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.6336 0.0005 0.0009 0.0010 3.5132 5.6809 40.4834 54.5559 81.4857</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">40.2572 54.5194 81.4854 106.2540 142.9996 198.5600 227.5444 241.5006 251.6271 279.2613 306.9702 330.0979 350.0633 380.9787 404.2832 418.1314 482.8772 543.0440 568.8523 605.9393 616.2727 625.4500 658.5349 704.9327 755.9770 787.8461 826.9109 846.2531 852.8084 867.3660 920.4402 935.8691 967.8254 977.5072 991.6766 996.0621 1000.8062 1003.9040 1029.5791 1085.0438 1091.6815 1140.3079 1150.3916 1175.3291 1192.9320 1197.2636 1239.5235 1286.4485 1294.9700 1336.5577 1381.5169 1384.6644 1399.5611 1441.1600 1453.7919 1461.6447 1471.9765 1481.7139 1487.9498 1592.3482 1614.8571 1676.8411 1687.7035 2943.6145 2992.7299 2995.8232 3090.3676 3094.3244 3100.2554 3107.2876 3115.0454 3131.7700 3143.6822 3155.8657 3169.1316</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">4.0713 6.3562 4.7164 5.3785 4.6940 1.0819 2.4836 2.6005 1.3630 4.2437 5.4444 3.8743 4.9054 5.3678 2.8120 3.7011 3.9628 3.9330 5.6582 6.1590 5.4034 5.8432 6.4851 1.7429 2.0037 7.5993 3.5736 7.9553 1.2484 3.8182 1.4294 1.4574 2.6924 1.4025 4.6232 1.7656 1.4757 1.7589 2.2329 1.8580 3.1912 1.6812 2.2748 1.0602 1.4006 1.2415 2.9680 2.5379 2.4987 1.3128 7.7391 1.2589 1.2060 2.1427 1.0624 1.0498 1.0592 1.0754 2.1987 5.9900 6.0365 12.8682 13.0079 1.0798 1.0358 1.0367 1.0994 1.0995 1.1003 1.0998 1.0883 1.0863 1.0916 1.0956 1.1012</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0039 0.0111 0.0185 0.0358 0.0566 0.0251 0.0758 0.0894 0.0508 0.1950 0.3023 0.2487 0.3542 0.4590 0.2708 0.3812 0.5444 0.6834 1.0788 1.3324 1.2091 1.3468 1.6570 0.5103 0.6747 2.7791 1.4397 3.3567 0.5350 1.6924 0.7135 0.7521 1.4859 0.7896 2.6788 1.0321 0.8709 1.0444 1.3946 1.2888 2.2408 1.2880 1.7737 0.8629 1.1743 1.0486 2.6868 2.4746 2.4688 1.3818 8.7027 1.4221 1.3918 2.6220 1.3230 1.3214 1.3521 1.3911 2.8681 8.9485 9.2747 21.3182 21.8299 5.5125 5.4658 5.4821 6.1862 6.2026 6.2310 6.2567 6.2221 6.2776 6.3563 6.4291 6.5162</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.7021 0.3582 0.6892 0.3545 2.1095 0.1891 0.2295 3.8303 0.2042 0.5500 5.0905 1.8675 4.0230 7.1021 0.0307 1.3550 15.8636 4.9704 1.6288 4.2992 5.2213 4.1166 4.4850 50.1651 43.1763 47.0232 8.6900 29.1923 0.0602 0.9040 1.8508 1.5566 29.4647 0.0525 1.1304 3.2061 0.6937 19.1989 5.0123 52.1012 116.5892 13.6513 33.3937 0.4182 7.5959 0.5878 61.8870 48.8688 8.7894 3.5206 0.3139 38.9018 18.0321 8.5520 0.3279 4.6385 12.4166 21.3819 14.2009 1.6106 4.0140 83.5161 302.3694 12.7186 13.1766 3.7401 15.2653 15.5686 16.7727 28.3365 9.0688 0.1772 18.0317 28.8045 12.7942</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6075">0.02 0.00 -0.03 -0.04 0.02 0.06 0.00 0.01 -0.16 0.02 -0.01 0.07 0.00 0.03 0.05 0.00 0.03 0.02 0.10 -0.09 0.09 -0.02 0.02 0.15 -0.02 0.01 0.02 0.00 0.01 -0.07 -0.01 -0.12 -0.14 -0.01 0.15 0.13 -0.01 -0.15 -0.19 -0.02 0.13 0.08 -0.02 -0.02 -0.08 0.01 0.06 0.06 0.11 -0.10 0.08 0.10 -0.13 0.16 0.15 -0.11 0.04 -0.02 0.00 0.17 -0.05 0.08 0.14 -0.03 -0.01 0.20 0.00 -0.22 -0.23 -0.01 0.26 0.25 -0.02 -0.27 -0.32 -0.02 0.23 0.17 -0.02 -0.04 -0.12 -0.01 0.05 -0.13 0.06 -0.07 0.36 0.07 0.11 -0.18 -0.02 -0.04 0.00 0.00 -0.08 0.03 -0.01 -0.04 0.00 0.08 -0.11 0.02 -0.16 -0.03 0.04 0.03 -0.05 0.13 0.04 0.04 -0.07 0.06 0.09 0.06 -0.08 -0.10 -0.09 0.05 0.17 0.02 -0.10 -0.04 -0.14 -0.03 0.10 -0.07 0.04 -0.13 0.02 0.07 -0.09 0.00 0.07 -0.17 0.09 0.15 -0.12 -0.03 -0.14 -0.01 0.00 -0.25 0.02 0.01 -0.17 -0.09 0.15 0.12 0.14 0.13 -0.14 -0.20 -0.14 0.10 0.27 0.07 -0.16 -0.08 -0.21 -0.04 0.15 -0.10 0.05 -0.03 -0.01 -0.13 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                        <array dataType="xsd:double" id="a1.33" size="3">0.000043373 -0.000035024 -0.000156584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000038289 0.000129682 0.000079355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000051516 0.000137607 0.000000502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000034913 -0.000106150 0.000097487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000042591 0.000046902 -0.000010326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000020460 -0.000030146 -0.000046453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000008335 0.000010402 0.000005809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000024212 0.000001513 -0.000008727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000020817 -0.000030774 -0.000037378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000004328 -0.000031042 -0.000006114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000008350 0.000039738 0.000037615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000019864 0.000018002 0.000062216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000019884 -0.000021941 0.000125693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000000680 -0.000002764 0.000008530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000010801 -0.000001390 -0.000006926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000013478 -0.000024346 0.000041219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000025309 0.000048851 -0.000016243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000073646 0.000074320 -0.000044336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000000734 -0.000005206 -0.000000196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000004292 -0.000002586 -0.000003528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000001050 0.000002521 -0.000008275</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.054448"
                        y3="-2.310429"
                        z3="0.367535"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.836701"
                        y3="-1.137539"
                        z3="0.139426"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.162942"
                        y3="1.258217"
                        z3="-0.202307"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.411458"
                        y3="0.109238"
                        z3="0.571564"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.067637"
                        y3="-0.055436"
                        z3="0.275211"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.853748"
                        y3="1.289247"
                        z3="-1.706072"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.040672"
                        y3="2.63117"
                        z3="0.456524"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.329395"
                        y3="-1.096496"
                        z3="0.350277"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.757966"
                        y3="-0.529059"
                        z3="0.12472"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.011562"
                        y3="0.67936"
                        z3="1.03835"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.539651"
                        y3="-0.909083"
                        z3="-0.754853"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.394101"
                        y3="0.583346"
                        z3="0.767839"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.922048"
                        y3="-1.008266"
                        z3="-1.02473"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.854056"
                        y3="-0.260252"
                        z3="-0.269139"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.534332"
                        y3="0.35019"
                        z3="1.651862"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.552112"
                        y3="1.977654"
                        z3="-2.21094"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.178057"
                        y3="1.639027"
                        z3="-1.880155"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.960253"
                        y3="0.291278"
                        z3="-2.167912"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.656557"
                        y3="3.371404"
                        z3="-0.081906"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.37877"
                        y3="2.598407"
                        z3="1.506691"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.010786"
                        y3="2.968481"
                        z3="0.431531"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.663771"
                        y3="1.324804"
                        z3="1.855166"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.835074"
                        y3="-1.516062"
                        z3="-1.332602"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.108827"
                        y3="1.156557"
                        z3="1.368485"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.272299"
                        y3="-1.676498"
                        z3="-1.818997"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.926175"
                        y3="-0.342201"
                        z3="-0.478693"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12O3/c1-12(2)9(10(13)11(14)15-12)8-6-4-3-5-7-8/h3-7,9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,15,13,14,11,12,6,5,9,10,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:27OO1O1CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s2s5;s1s3s9;s6;s6;s11;s12;s13s14;s5;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
