<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221646</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.85299"
                        y3="-0.73238"
                        z3="-0.73307"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.76841"
                        y3="-2.54462"
                        z3="0.47431"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.3341"
                        y3="-0.80938"
                        z3="1.47525"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.36093"
                        y3="-1.38027"
                        z3="-0.23215"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.36365"
                        y3="-0.25736"
                        z3="-0.10306"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.22228"
                        y3="-0.29327"
                        z3="-0.45255"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.21981"
                        y3="1.21105"
                        z3="-0.19774"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.01016"
                        y3="-0.94378"
                        z3="0.32003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.17577"
                        y3="0.06705"
                        z3="-1.19784"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.50675"
                        y3="0.43813"
                        z3="1.10656"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.64171"
                        y3="1.75539"
                        z3="-0.13483"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.12779"
                        y3="1.08457"
                        z3="-1.08115"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.46047"
                        y3="1.45234"
                        z3="1.21818"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.2719"
                        y3="1.77645"
                        z3="0.12531"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.25676"
                        y3="-1.75484"
                        z3="-1.28321"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.73155"
                        y3="-0.57942"
                        z3="-1.3899"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.61488"
                        y3="-0.8724"
                        z3="0.40079"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.64212"
                        y3="1.72443"
                        z3="-0.99292"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.68247"
                        y3="1.42651"
                        z3="0.7501"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.0725"
                        y3="-0.47252"
                        z3="-2.13884"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.86536"
                        y3="0.19564"
                        z3="1.95782"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.18396"
                        y3="1.59533"
                        z3="-1.07408"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.63925"
                        y3="2.83547"
                        z3="0.05847"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.22189"
                        y3="1.28555"
                        z3="0.66889"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.75897"
                        y3="1.33595"
                        z3="-1.93244"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.57065"
                        y3="1.99189"
                        z3="2.15806"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.01517"
                        y3="2.56747"
                        z3="0.21457"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.93857"
                        y3="-2.33708"
                        z3="1.42655"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C11H14O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</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/C11H14O3/c1-2-8-14-11(13)10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,14,12,13,9,10,6,5,4,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.1/rA:28OOO1CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s1;s6;s1s3s4;s5;s5;s7;s9;s10;s12s13;s4;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s2;/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-31591.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=000221646.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">000221646</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">6 8 4 28 8 5 8 15 9 10 7 16 17 11 18 19 12 20 13 21 22 23 24 14 25 14 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4651 1.3653 1.4216 0.9893 1.2073 1.511 1.5412 1.1207 1.4012 1.4026 1.5257 1.1045 1.1035 1.5238 1.1089 1.1107 1.3983 1.0896 1.3967 1.0931 1.0963 1.0972 1.097 1.3982 1.0892 1.3992 1.0893 1.0891</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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">6 4 2 2 2 5 5 8 4 4 9 1 1 1 7 7 16 6 6 6 11 11 18 1 1 3 5 5 12 5 5 13 7 7 7 22 22 23 9 9 14 10 10 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">8 28 5 8 15 8 15 15 9 10 10 7 16 17 16 17 17 11 18 19 18 19 19 3 4 4 12 20 20 13 21 21 22 23 24 23 24 24 14 25 25 14 26 26 13 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">118.4033 110.8429 112.0881 107.9942 102.6483 110.4442 112.9678 110.3645 119.3373 120.656 119.9914 109.0249 100.9997 108.8618 113.4485 112.8842 110.8708 110.9523 109.728 109.5466 110.5085 110.2985 105.6711 123.7235 108.4625 127.8112 119.8602 120.3425 119.7968 119.9116 120.1157 119.9688 111.963 110.9049 111.7627 107.2037 107.6727 107.081 120.1487 119.8198 120.0314 120.1177 119.8482 120.034 119.9702 120.0299 119.9999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">8 8 8 6 6 28 28 28 2 2 8 8 15 15 2 2 5 5 15 15 4 4 10 10 4 4 9 9 1 1 1 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 5 5 20 20 5 5 21 21 9 9 25 25 10 10 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">6 6 6 8 8 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">7 16 17 3 4 5 8 15 9 10 9 10 9 10 1 3 1 3 1 3 12 20 12 20 13 21 13 21 11 18 19 11 18 19 11 18 19 22 23 24 22 23 24 22 23 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-80.8517 159.4248 42.6856 -1.1862 179.3927 -55.8549 66.0263 -177.366 -106.3616 72.2193 133.1691 -48.25 9.02 -172.3991 130.7816 -48.6091 -106.3285 74.2809 19.3037 -160.0869 178.5914 -1.1369 0.0009 -179.7274 -178.4862 2.2311 0.0854 -179.1972 -170.3989 -47.9969 67.5864 -58.7107 63.6914 179.2747 68.4884 -169.1096 -53.5263 60.8721 -179.4304 -60.0218 -61.0755 58.6221 178.0306 -177.5529 -57.8553 61.5532 -0.1018 -179.9776 179.628 -0.2478 -0.0711 -179.9928 179.2126 -0.7091 0.1164 -179.8958 179.9919 -0.0203 -0.0296 179.9826 179.8919 -0.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">147</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6328 NPrTT= 32214 LenC2= 5817 LenP2D= 19457.</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= 168 RedAO= T EigKep= 9.41D-04 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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 26 out of a maximum of 147</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="78">0.00106 0.00294 0.00306 0.00403 0.00675 0.00984 0.01749 0.02045 0.02099 0.02113 0.02113 0.02118 0.02132 0.02163 0.02313 0.02432 0.03754 0.04762 0.05039 0.05220 0.05491 0.05584 0.05616 0.06106 0.06724 0.07953 0.08049 0.11718 0.11933 0.13781 0.15348 0.15866 0.15906 0.15996 0.16000 0.16032 0.16047 0.16268 0.16582 0.18980 0.20635 0.21223 0.21695 0.22010 0.22094 0.23014 0.23707 0.25482 0.26195 0.27066 0.29836 0.30295 0.31522 0.32183 0.32551 0.32740 0.33183 0.33286 0.33686 0.34006 0.34069 0.34294 0.34625 0.34899 0.34921 0.34994 0.35552 0.38144 0.41537 0.41776 0.42418 0.44184 0.45619 0.46074 0.48531 0.49067 0.50634 0.90529</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.12499668D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00046677 0.00000010</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="137">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="137">2.83976 2.60070 2.74770 1.88575 2.37514 2.91315 2.91310 2.08777 2.67900 2.67168 2.89809 2.08276 2.08783 2.92013 2.09012 2.08862 2.66894 2.07108 2.67161 2.06742 2.09036 2.08635 2.08969 2.67396 2.07111 2.67091 2.07098 2.07092 2.04061 1.87255 1.96409 1.88878 1.87941 1.92680 1.91023 1.89265 2.10471 2.09162 2.08673 1.93501 1.80535 1.89145 1.95510 1.94488 1.92643 1.93539 1.90519 1.90669 1.92287 1.91843 1.87415 2.18128 1.96475 2.13713 2.09726 2.09133 2.09458 2.09753 2.07302 2.11229 1.94586 1.92895 1.94319 1.87990 1.88435 1.87891 2.09836 2.09002 2.09479 2.09919 2.08887 2.09509 2.08724 2.09732 2.09860 -1.47619 2.70841 0.66348 -0.07501 3.07405 -1.78761 0.34630 2.38887 -2.96107 0.16306 1.20982 -1.94924 -0.87215 2.25197 2.80051 -0.33383 -1.32610 1.82273 0.76650 -2.36785 3.13256 -0.01406 0.00838 -3.13824 -3.13611 -0.02268 -0.01180 3.10163 -3.06285 -0.94128 1.10330 -1.05590 1.06568 3.11026 1.11199 -3.04962 -1.00504 1.05200 -3.14089 -1.05359 -1.05916 1.03113 3.11843 -3.12107 -1.03078 1.05652 0.00073 -3.13728 -3.13583 0.00934 0.00614 3.13888 -3.10665 0.02609 -0.00643 -3.14077 3.13157 -0.00277 0.00301 3.13734 -3.12970 0.00463</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="137">0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="137">0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00015 0.00014 0.00016 -0.00003 -0.00003 0.00025 0.00028 0.00029 -0.00038 -0.00036 -0.00040 -0.00038 -0.00040 -0.00038 -0.00013 -0.00013 -0.00012 -0.00012 -0.00014 -0.00014 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00015 0.00014 0.00013 0.00014 0.00013 0.00013 0.00014 0.00013 0.00013 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="137">0.00005 -0.00004 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00006 -0.00002 0.00002 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00005 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00027 0.00028 0.00028 -0.00003 0.00000 -0.00011 -0.00008 -0.00009 -0.00006 -0.00013 -0.00009 -0.00016 -0.00011 -0.00018 0.00003 0.00006 0.00004 0.00007 0.00006 0.00009 -0.00002 -0.00004 0.00005 0.00003 0.00005 0.00006 -0.00002 -0.00001 0.00008 0.00004 0.00009 0.00009 0.00005 0.00010 0.00007 0.00003 0.00008 0.00008 0.00008 0.00008 0.00011 0.00011 0.00011 0.00008 0.00008 0.00008 -0.00005 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="137">0.00004 -0.00005 -0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00004 -0.00003 0.00003 -0.00003 0.00004 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00008 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00005 0.00000 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00042 0.00042 0.00044 -0.00007 -0.00003 0.00014 0.00019 0.00020 -0.00044 -0.00050 -0.00049 -0.00054 -0.00051 -0.00056 -0.00009 -0.00006 -0.00008 -0.00005 -0.00008 -0.00005 -0.00003 -0.00004 0.00002 0.00001 0.00005 0.00005 0.00000 0.00000 0.00023 0.00018 0.00022 0.00023 0.00018 0.00022 0.00020 0.00016 0.00020 0.00012 0.00012 0.00012 0.00016 0.00016 0.00016 0.00013 0.00013 0.00013 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00004 -0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="137">2.83980 2.60065 2.74766 1.88574 2.37516 2.91316 2.91309 2.08779 2.67902 2.67165 2.89808 2.08276 2.08783 2.92014 2.09012 2.08861 2.66895 2.07108 2.67163 2.06742 2.09036 2.08635 2.08969 2.67397 2.07111 2.67091 2.07099 2.07091 2.04064 1.87251 1.96406 1.88881 1.87938 1.92684 1.91021 1.89265 2.10468 2.09164 2.08673 1.93508 1.80532 1.89143 1.95508 1.94487 1.92643 1.93534 1.90519 1.90671 1.92285 1.91845 1.87417 2.18127 1.96478 2.13712 2.09726 2.09136 2.09455 2.09753 2.07303 2.11228 1.94584 1.92895 1.94320 1.87991 1.88436 1.87890 2.09836 2.09001 2.09481 2.09920 2.08885 2.09510 2.08723 2.09734 2.09859 -1.47577 2.70883 0.66392 -0.07507 3.07402 -1.78747 0.34649 2.38907 -2.96151 0.16256 1.20933 -1.94978 -0.87266 2.25141 2.80042 -0.33390 -1.32619 1.82269 0.76642 -2.36790 3.13252 -0.01410 0.00840 -3.13822 -3.13605 -0.02263 -0.01180 3.10163 -3.06263 -0.94110 1.10352 -1.05567 1.06586 3.11048 1.11219 -3.04947 -1.00484 1.05213 -3.14077 -1.05347 -1.05900 1.03129 3.11859 -3.12094 -1.03065 1.05664 0.00071 -3.13729 -3.13585 0.00934 0.00612 3.13890 -3.10667 0.02612 -0.00643 -3.14078 3.13156 -0.00279 0.00303 3.13738 -3.12973 0.00462</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">0.000020 0.000004 0.001694 0.000467</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">-6.609656e-09</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 2 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">6 8 4 28 8 5 8 15 9 10 7 16 17 11 18 19 12 20 13 21 22 23 24 14 25 14 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.5027 1.3762 1.454 0.9979 1.2569 1.5416 1.5415 1.1048 1.4177 1.4138 1.5336 1.1021 1.1048 1.5453 1.106 1.1053 1.4123 1.096 1.4138 1.094 1.1062 1.104 1.1058 1.415 1.096 1.4134 1.0959 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">6 4 2 2 2 5 5 8 4 4 9 1 1 1 7 7 16 6 6 6 11 11 18 1 1 3 5 5 12 5 5 13 7 7 7 22 22 23 9 9 14 10 10 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">8 28 5 8 15 8 15 15 9 10 10 7 16 17 16 17 17 11 18 19 18 19 19 3 4 4 12 20 20 13 21 21 22 23 24 23 24 24 14 25 25 14 26 26 13 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">116.9181 107.2889 112.534 108.2192 107.6821 110.3974 109.4483 108.4407 120.591 119.8408 119.5607 110.8677 103.439 108.3723 112.019 111.4332 110.3763 110.8897 109.1593 109.2454 110.1721 109.9181 107.3808 124.978 112.572 122.4486 120.1641 119.8246 120.0107 120.1796 118.7753 121.0251 111.4898 110.5207 111.3364 107.7103 107.9655 107.6534 120.2274 119.7495 120.0227 120.2745 119.6834 120.0401 119.5901 120.1674 120.2412</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">8 8 8 6 6 28 28 28 2 2 8 8 15 15 2 2 5 5 15 15 4 4 10 10 4 4 9 9 1 1 1 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 5 5 20 20 5 5 21 21 9 9 25 25 10 10 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">6 6 6 8 8 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">7 16 17 3 4 5 8 15 9 10 9 10 9 10 1 3 1 3 1 3 12 20 12 20 13 21 13 21 11 18 19 11 18 19 11 18 19 22 23 24 22 23 24 22 23 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-84.5795 155.1807 38.0144 -4.2975 176.1301 -102.4226 19.8415 136.872 -169.6568 9.3426 69.3175 -111.6831 -49.9708 129.0286 160.4575 -19.1273 -75.9802 104.435 43.9171 -135.6677 179.4823 -0.8055 0.4801 -179.8076 -179.6857 -1.2994 -0.676 177.7104 -175.4885 -53.9314 63.2144 -60.4984 61.0587 178.2045 63.7124 -174.7305 -57.5847 60.2753 -179.9596 -60.3664 -60.6856 59.0795 178.6726 -178.8243 -59.0592 60.5339 0.0418 -179.753 -179.6699 0.5352 0.3518 179.8444 -177.9977 1.4949 -0.3683 -179.9527 179.426 -0.1584 0.1723 179.7564 -179.3185</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.852989"
                                 y3="-0.732383"
                                 z3="-0.733074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.768406"
                                 y3="-2.544616"
                                 z3="0.474305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.334101"
                                 y3="-0.809381"
                                 z3="1.475254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.360934"
                                 y3="-1.380266"
                                 z3="-0.232146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.363647"
                                 y3="-0.257361"
                                 z3="-0.103061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.222275"
                                 y3="-0.293268"
                                 z3="-0.452554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.21981"
                                 y3="1.211049"
                                 z3="-0.197742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.010157"
                                 y3="-0.943784"
                                 z3="0.32003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.175772"
                                 y3="0.067052"
                                 z3="-1.197836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.50675"
                                 y3="0.438128"
                                 z3="1.106556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.641707"
                                 y3="1.755394"
                                 z3="-0.134831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.127791"
                                 y3="1.084571"
                                 z3="-1.081151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.46047"
                                 y3="1.452341"
                                 z3="1.218182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.271895"
                                 y3="1.776454"
                                 z3="0.125308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.256764"
                                 y3="-1.754844"
                                 z3="-1.28321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.731548"
                                 y3="-0.579415"
                                 z3="-1.389896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.614884"
                                 y3="-0.872403"
                                 z3="0.400785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.642115"
                                 y3="1.724432"
                                 z3="-0.992915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.682467"
                                 y3="1.426507"
                                 z3="0.750104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.072502"
                                 y3="-0.472521"
                                 z3="-2.138843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.865362"
                                 y3="0.19564"
                                 z3="1.957822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.183955"
                                 y3="1.595326"
                                 z3="-1.074077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.63925"
                                 y3="2.835469"
                                 z3="0.058472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.221889"
                                 y3="1.285547"
                                 z3="0.668887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.758969"
                                 y3="1.335952"
                                 z3="-1.932441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.570649"
                                 y3="1.991892"
                                 z3="2.158056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.015166"
                                 y3="2.567468"
                                 z3="0.214565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.93857"
                                 y3="-2.33708"
                                 z3="1.42655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O3/c1-2-8-14-11(13)10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,14,12,13,9,10,6,5,4,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.1/rA:28OOO1CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s1;s6;s1s3s4;s5;s5;s7;s9;s10;s12s13;s4;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.407883 0.000000 2.269777 2.904045 0.000000 2.360537 1.421555 2.472705 0.000000 3.311995 2.432940 3.173901 1.510964 0.000000 1.465079 4.674737 2.747366 3.750937 4.599360 0.000000 2.435510 5.519287 3.230627 4.420161 4.813862 1.525747 0.000000 1.365315 2.397864 1.207289 1.541203 2.507016 2.431774 3.129530 0.000000 4.133523 3.405517 4.498083 2.514145 1.401186 5.461153 5.605464 3.670947 0.000000 4.005269 3.137141 3.124524 2.532109 1.402625 5.032836 4.963766 2.977100 2.428067 0.000000 3.784690 6.937612 4.484496 5.904934 6.333756 2.512519 1.523831 4.547595 7.103415 6.409349 0.000000 5.313252 4.599689 5.480031 3.801543 2.422735 6.528163 6.410027 4.816653 1.398321 2.798522 7.855611 0.000000 5.214053 4.403646 4.424957 3.812501 2.423177 6.175119 5.859065 4.312000 2.799504 1.396664 7.236256 2.422293 0.000000 5.770227 5.006086 5.451981 4.308869 2.798208 6.840462 6.524284 5.076769 2.423685 2.422747 7.917905 1.398217 1.399226 0.000000 2.408139 1.993584 3.321728 1.120667 2.204631 3.863924 4.696949 2.198473 2.647487 3.476000 6.134783 4.043006 4.625940 4.852319 0.000000 1.995945 5.252318 3.742956 4.327835 5.265043 1.104468 2.211079 3.234591 5.945691 5.891301 2.802661 7.065034 7.019344 7.542823 4.159285 0.000000 2.099885 4.692007 2.521989 4.057789 5.041618 1.103507 2.203427 2.606956 6.080285 5.333548 2.871684 7.175622 6.556104 7.383770 4.313259 1.818238 0.000000 2.593487 5.657664 3.771335 4.385912 4.556915 2.167877 1.108870 3.392121 5.099111 4.824462 2.176151 5.805947 5.567707 6.019023 4.537966 2.579180 3.103584 0.000000 2.747482 5.268245 2.709821 4.255006 4.464789 2.166888 1.110663 2.932552 5.407872 4.318969 2.174833 6.101599 5.164258 5.997271 4.784813 3.115107 2.505277 1.768757 0.000000 4.177702 3.580892 4.977963 2.718264 2.166374 5.559709 5.883098 3.971263 1.089632 3.417890 7.352569 2.157981 3.889117 3.409225 2.381883 5.853148 6.241472 5.326102 5.878950 0.000000 3.935934 3.117567 2.465883 2.744793 2.168118 4.770505 4.729286 2.738288 3.419340 1.093084 6.094246 3.891547 2.161188 3.412987 3.831327 5.739295 4.861860 4.831816 3.944706 4.322764 0.000000 4.077971 7.413987 5.206062 6.348920 6.873603 2.793075 2.184834 5.080473 7.517747 7.131606 1.096284 8.327427 7.981988 8.542408 6.392871 2.634146 3.275193 2.546410 3.100577 7.620098 6.909831 0.000000 4.595581 7.639436 5.120177 6.546657 6.754736 3.472457 2.172371 5.246092 7.462370 6.679748 1.097239 8.043091 7.325571 7.981992 6.844124 3.818786 3.861971 2.515624 2.508491 7.798628 6.393511 1.765595 0.000000 4.169775 7.112780 4.489304 6.251906 6.807772 2.783656 2.182869 4.778107 7.726239 6.795900 1.096964 8.533474 7.703777 8.525306 6.562797 3.152426 2.703903 3.099910 2.544628 8.011385 6.316951 1.770685 1.764747 0.000000 6.100046 5.458452 6.492627 4.670705 3.409229 7.319986 7.192228 5.745902 2.157838 3.887683 8.601087 1.089161 3.409703 2.160003 4.715926 7.750537 8.043288 6.481319 6.978277 2.481400 4.980705 8.987767 8.760272 9.350148 0.000000 5.945492 5.163623 4.853908 4.686935 3.410080 6.752422 6.299914 4.981837 3.888823 2.156784 7.571746 3.409707 1.089320 2.161070 5.588775 7.675759 7.039390 6.096972 5.467835 4.978436 2.484878 8.410579 7.556621 7.964935 4.309818 0.000000 6.798697 6.061544 6.450357 5.397922 3.887300 7.810852 7.372567 6.131385 3.410327 3.409089 8.701896 2.159930 2.160517 1.089092 5.920414 8.514032 8.371682 6.818219 6.815195 4.307436 4.311123 9.339673 8.659971 9.336644 2.488354 2.488991 0.000000 3.877090 0.989342 2.738845 2.000107 2.616416 5.002083 5.702602 2.638787 3.768013 2.850790 7.094064 4.773777 4.088925 4.904977 2.854235 5.729900 4.891975 5.930514 5.266315 4.180240 2.588876 7.694301 7.729099 7.186705 5.720895 4.683885 5.915145 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        <scalar dataType="xsd:string" dictRef="x:label">28  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="168">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="168">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  H  1S|2S|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|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="168">1.13235 0.85930 0.95029 0.87612 1.02403 1.23019 1.18886 0.18892 0.44563 0.34194 1.13231 0.85949 0.94457 0.90383 1.32307 1.10853 1.02644 0.50804 0.37247 0.22954 1.13243 0.85923 0.97159 0.83456 1.26214 1.05417 1.10101 0.40689 0.37277 0.22169 1.17435 0.81392 0.73583 0.68958 0.87082 0.80307 0.91316 0.08823 0.08397 0.23018 1.17436 0.81395 0.75923 0.34741 0.84291 0.85032 0.91563 0.03462 -0.02596 -0.21638 1.17443 0.81413 0.75292 0.60671 0.69805 0.91021 0.97784 0.05916 0.08506 0.20509 1.17426 0.81431 0.72703 0.59608 0.88914 0.85076 0.93642 0.10162 0.06885 0.19628 1.17457 0.81386 0.80822 0.23814 0.89080 0.74156 0.84131 0.05206 0.14863 0.06650 1.17437 0.81403 0.75468 0.54452 0.84707 0.85780 0.92155 0.14917 0.17920 0.19377 1.17434 0.81402 0.75178 0.54069 0.86382 0.84886 0.92220 0.17193 0.13449 0.15815 1.17421 0.81437 0.72449 0.68070 0.87601 0.92163 0.92661 0.13476 0.22229 0.22251 1.17439 0.81412 0.75646 0.51205 0.85290 0.84780 0.92071 0.16175 0.09979 0.08563 1.17439 0.81411 0.75611 0.51470 0.84413 0.85302 0.92411 0.08810 0.14034 0.12523 1.17439 0.81414 0.75678 0.52003 0.85570 0.85956 0.90353 0.17767 0.18623 -0.00697 0.50574 0.23348 0.51506 0.26598 0.51147 0.26154 0.51062 0.27234 0.51025 0.25324 0.51847 0.24040 0.51399 0.21306 0.51429 0.27137 0.51323 0.25925 0.51352 0.26806 0.51905 0.24789 0.51878 0.24847 0.51881 0.24644 0.48413 0.16055</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5185 2.4544 -0.7369</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6146</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.3357 -87.3132 -79.5417</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.4371 -2.1869 1.0770</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.3945 -7.5830 0.1885 -3.4371 -2.1869 1.0770</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.1233 -0.7765 -11.7806 -11.8862 13.6280 -16.5847 -28.5247 -10.7365 4.2899 1.5084</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3221.3147 -1004.8639 -434.3981 -75.0928 37.8389 -13.5445 11.9498 12.5391 18.9728 -669.1312 -602.3295 -207.0299 2.7116 -8.2580 6.8406</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="1.546889"
                                 y3="-0.745358"
                                 z3="-0.836777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.815639"
                                 y3="-2.439421"
                                 z3="1.343087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.640977"
                                 y3="-1.276458"
                                 z3="1.436108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.47383"
                                 y3="-1.577792"
                                 z3="0.222847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.358553"
                                 y3="-0.317156"
                                 z3="0.155707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.966075"
                                 y3="-0.252452"
                                 z3="-0.802528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.022808"
                                 y3="1.220198"
                                 z3="-0.37823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.011375"
                                 y3="-1.185589"
                                 z3="0.352104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.324524"
                                 y3="0.528387"
                                 z3="-0.981689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.228179"
                                 y3="-0.010129"
                                 z3="1.227292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.46914"
                                 y3="1.759309"
                                 z3="-0.451215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.146966"
                                 y3="1.675163"
                                 z3="-1.038321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.047566"
                                 y3="1.140552"
                                 z3="1.170319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.008854"
                                 y3="1.987588"
                                 z3="0.039527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.600604"
                                 y3="-2.165939"
                                 z3="-0.703759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.312722"
                                 y3="-0.3976"
                                 z3="-1.838627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.541034"
                                 y3="-0.894265"
                                 z3="-0.111046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.360975"
                                 y3="1.813403"
                                 z3="-1.036578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.636288"
                                 y3="1.317459"
                                 z3="0.652655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.654324"
                                 y3="0.292725"
                                 z3="-1.816218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.271866"
                                 y3="-0.691719"
                                 z3="2.081946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.874789"
                                 y3="1.693517"
                                 z3="-1.478221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.503069"
                                 y3="2.819201"
                                 z3="-0.143966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.143451"
                                 y3="1.194201"
                                 z3="0.218704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.118188"
                                 y3="2.321907"
                                 z3="-1.92267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.720543"
                                 y3="1.369414"
                                 z3="2.004441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.647159"
                                 y3="2.877233"
                                 z3="-0.005787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.129297"
                                 y3="-2.290478"
                                 z3="2.051991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O3/c1-2-8-14-11(13)10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,14,12,13,9,10,6,5,4,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.1/rA:28OOO1CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s1;s6;s1s3s4;s5;s5;s7;s9;s10;s12s13;s4;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.633620 0.000000 2.336007 2.719576 0.000000 2.428797 1.454021 2.456666 0.000000 3.099997 2.491713 3.399539 1.541572 0.000000 1.502737 4.867018 2.795706 3.826339 4.429990 0.000000 2.500403 5.575789 3.381505 4.518465 4.673850 1.533606 0.000000 1.376233 2.427370 1.256869 1.541546 2.531661 2.454541 3.219792 0.000000 3.144590 3.804134 4.230533 2.571105 1.417664 4.364751 4.443204 3.189537 0.000000 4.364869 2.812497 4.076464 2.558167 1.413792 5.582040 5.627101 3.555611 2.446669 0.000000 3.868018 6.984107 4.558112 6.001962 6.216275 2.535706 1.545264 4.612362 5.946689 7.127578 0.000000 4.420873 4.936937 5.402164 3.869322 2.452883 5.469414 5.231566 4.482444 1.412343 2.824855 6.642638 0.000000 5.356689 4.222269 5.281573 3.861504 2.450942 6.480468 6.265285 4.749254 2.823961 1.413757 7.714474 2.444377 0.000000 5.384394 5.109586 5.850244 4.378572 2.837047 6.436351 6.094617 5.131179 2.451350 2.451757 7.497555 1.414997 1.413386 0.000000 2.578269 2.076201 3.224111 1.104802 2.175125 4.048752 4.970012 2.162039 2.803694 3.320463 6.416670 4.154183 4.520252 4.858388 0.000000 2.059806 5.597829 3.780345 4.469955 5.079827 1.102148 2.198654 3.273594 4.805814 6.344412 2.813267 5.894491 7.202286 7.012767 4.441741 0.000000 2.127315 4.845885 2.479914 4.086297 4.940664 1.104830 2.193377 2.588155 5.143502 5.988043 2.831705 6.309924 7.013702 7.157428 4.372828 1.811998 0.000000 2.692567 5.817232 4.022414 4.595919 4.449237 2.165336 1.106046 3.569847 3.903483 5.432375 2.188592 4.510060 5.880088 5.479361 4.971608 2.537250 3.095257 0.000000 2.767745 5.148460 2.886667 4.270836 4.344845 2.165858 1.105252 2.999320 4.356804 5.075010 2.184745 5.085948 5.710120 5.717746 4.944835 3.099270 2.508690 1.781928 0.000000 2.623406 4.179935 4.278828 2.772940 2.180914 3.798957 4.055776 3.108309 1.095968 3.439723 5.501271 2.178128 3.919927 3.443859 2.699163 4.026723 4.681622 3.465880 4.239521 0.000000 4.806737 2.391856 4.008661 2.733919 2.164448 5.995764 6.143409 3.743787 3.431031 1.094032 7.606945 3.918392 2.188604 3.448668 3.567436 6.829716 6.216112 6.120788 5.492690 4.333735 0.000000 4.175461 7.577725 5.269877 6.496369 6.750339 2.808298 2.205412 5.154154 6.327365 7.789374 1.106173 7.035545 8.371633 8.033794 6.743524 2.634903 3.216315 2.555128 3.113349 5.713803 8.332995 0.000000 4.682421 7.625817 5.240480 6.651137 6.654709 3.497300 2.191543 5.336324 6.317472 7.429344 1.104049 6.806737 7.845846 7.560042 7.156289 3.825783 3.836199 2.529220 2.524818 5.981489 7.948647 1.784818 0.000000 4.220330 7.069526 4.455733 6.264009 6.675644 2.806543 2.203209 4.770246 6.612031 7.537147 1.105818 7.413610 8.246285 8.192780 6.718307 3.180882 2.652954 3.114694 2.547425 6.210295 7.874979 1.789148 1.783884 0.000000 4.901028 5.918788 6.193621 4.744978 3.444032 5.807907 5.479863 5.222192 2.175330 3.920810 6.773078 1.095984 3.438885 2.180659 4.891786 6.074337 6.756666 4.594196 5.499660 2.504359 5.014231 7.035207 6.874019 7.654319 0.000000 6.347490 4.835606 6.005792 4.732996 3.441124 7.431043 7.153473 5.625772 3.919848 2.175834 8.558807 3.439190 1.095918 2.179341 5.437563 8.207212 7.894937 6.813940 6.499178 5.015815 2.520504 9.279747 8.622374 9.043779 4.347067 0.000000 6.386851 6.172826 6.877252 5.474445 3.932928 7.359660 6.882801 6.191652 3.444430 3.445410 8.205028 2.182127 2.181468 1.095881 5.933149 7.907198 8.118214 6.188048 6.507546 4.349070 4.357462 8.728851 8.151607 8.953090 2.514077 2.513945 0.000000 3.679943 0.997895 2.131060 1.993087 3.000160 4.677945 5.307221 2.326270 4.310196 3.207090 6.619097 5.417318 4.589728 5.535676 2.798535 5.528778 4.483243 5.708113 4.756449 4.680987 2.673487 7.305853 7.238085 6.580715 6.405289 5.127780 6.581417 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9507395 0.4202254 0.3306561</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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6328 NPrTT= 32214 LenC2= 5844 LenP2D= 19563.</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= 168 RedAO= T EigKep= 1.08D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 165 165 165 165 166 MxSgAt= 28 MxSgA2= 28.</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">-652.096537244588</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.099821562112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003284317524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.299397984296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199576422184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.293744613347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005653370950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.383076164476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089331551129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.394888685808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011812521331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.395180347344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000291661536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.395276159230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095811886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.395283875536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007716306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.395431987818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148112282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.395432100089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.395432192623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.395432238305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.395432246028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.395432246701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.395432246765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.395432246790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-652.395432247</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.499231488115e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.274220371113e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.096533346030e+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=103288920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105294 IEndB=      105294 NGot=   939524096 MDV=   838648497</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648497 LenY=   838619832</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=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.04002953e-01 9.65652628e-01 -2.89912717e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004555420 -0.005352093 -0.018515637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011684845 -0.029883667 0.015881339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012536236 0.003806100 0.070314609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009832499 0.004633354 -0.010229110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006190814 -0.004589761 -0.010097578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001865769 -0.000122843 -0.005491384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004472193 0.004054634 0.003283240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019402048 -0.006985728 -0.063547756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001154359 -0.001073499 -0.005502709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004678472 -0.001642969 0.009184712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004296100 0.005895722 0.001796884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006146016 0.001579929 -0.008909363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001351928 0.004357034 0.008965810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007421906 0.008195006 0.001224233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001240125 0.011559100 0.009909172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005898611 0.003672287 0.003321141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002660581 0.001391289 0.001355985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001906890 -0.002652969 -0.001162691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002317130 -0.002172322 -0.001701038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001444275 -0.002705169 -0.003291362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001672812 0.000039107 0.001613820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002628595 -0.001561494 -0.005745460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000054585 0.004949999 0.000905982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002825926 -0.003081339 0.004329903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002762102 0.001251320 -0.003374958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000530149 0.002251658 0.003695066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003074472 0.003411107 0.000251139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000506018 0.000776206 0.001536013</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070314609</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012336130</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">-652.408251815443</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408270689321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018873878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408270285624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000403697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408270803843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000518220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408270821747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408270826183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408270826229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408270826248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408270826261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-652.408270826</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.492044801384e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.265208901680e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.092420708500e+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=103288920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105294 IEndB=      105294 NGot=   939524096 MDV=   838648497</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648497 LenY=   838619832</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=  14196 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="168">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="168">-18.824479 -18.780816 -18.762965 -10.043994 -9.975841 -9.966338 -9.919598 -9.909919 -9.907772 -9.906572 -9.906322 -9.906150 -9.902702 -9.898945 -1.027977 -0.955795 -0.931779 -0.778417 -0.734337 -0.704523 -0.673942 -0.659224 -0.622683 -0.561041 -0.546152 -0.535484 -0.513882 -0.489319 -0.469407 -0.443756 -0.431700 -0.424222 -0.409655 -0.407287 -0.386602 -0.384793 -0.373922 -0.372824 -0.364894 -0.341452 -0.325609 -0.323071 -0.321411 -0.305858 -0.302142 -0.300951 -0.287033 -0.271799 -0.256748 -0.229304 -0.225807 -0.218664 -0.065072 -0.038246 -0.032966 0.029677 0.051677 0.087120 0.090604 0.098074 0.100617 0.106748 0.125491 0.131077 0.132492 0.141061 0.146122 0.154045 0.164847 0.166572 0.171994 0.176360 0.180314 0.192814 0.196096 0.206466 0.211043 0.222604 0.231157 0.254650 0.261594 0.263613 0.267003 0.272732 0.279151 0.288209 0.300584 0.312082 0.316752 0.326447 0.341907 0.344403 0.351829 0.358466 0.367850 0.381221 0.394400 0.398472 0.401741 0.404234 0.409002 0.417839 0.432189 0.444943 0.467325 0.483836 0.486341 0.490951 0.508924 0.519029 0.546977 0.569122 0.592041 0.608905 0.624307 0.637140 0.660376 0.701139 0.710127 0.723529 0.778617 0.805111 0.818621 0.831193 0.840797 0.859308 0.872653 0.896698 0.916733 0.930155 0.947319 0.958037 0.963567 0.986639 1.008869 1.021799 1.037372 1.046053 1.066488 1.080535 1.085674 1.110314 1.141877 1.154691 1.183440 1.198572 1.277607 1.290548 1.323264 1.383552 1.495013 1.653160 1.716635 1.726915 22.280966 22.427003 22.470530 22.545755 22.555063 22.577020 22.607739 22.638671 22.653134 22.679621 22.778117 41.493125 41.514212 41.529061</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="168">29.115509 29.117235 29.118071 15.956248 15.957838 15.958993 15.955032 15.958014 15.956033 15.955949 15.955051 15.956178 15.954881 15.957744 2.479146 2.670371 2.682683 1.514149 1.491424 1.623134 1.611298 1.645085 1.672571 1.542294 1.450799 1.512988 1.643093 1.523751 1.060418 1.654912 1.299113 1.540332 1.680586 1.412825 1.252269 1.455975 1.472755 1.200719 1.378461 1.474422 1.183595 1.406134 1.454298 1.475678 1.425204 1.424040 2.135848 2.247768 2.249376 2.189866 1.155822 1.436265 2.181952 1.412306 1.580182 2.189629 1.704918 1.289746 1.403092 1.381659 1.238909 1.113880 1.755151 1.538302 1.188888 1.231942 1.328444 1.156580 1.305619 1.181543 1.470648 1.830258 1.548484 1.435533 1.083139 1.400412 1.412435 1.435663 1.355963 1.323797 1.441142 1.451649 1.319841 1.354916 1.655080 1.395474 1.539937 1.729723 1.610631 1.796572 1.499905 1.352815 1.700297 2.054954 1.711231 1.888711 2.021563 1.739108 1.640579 1.923805 2.222369 1.725869 2.179615 2.207870 2.179441 2.153830 2.227579 1.887375 2.182476 1.899809 2.053388 2.300578 2.278313 2.172199 3.267758 2.097117 2.007409 2.516080 2.423173 2.802378 2.504476 2.751065 2.753142 2.971696 2.676371 2.823042 2.749119 2.748362 2.934683 2.720464 2.796768 3.009218 2.972620 3.005733 2.874997 2.814566 2.524021 3.064541 2.745611 2.746490 2.807593 2.643010 2.701446 2.655038 2.601433 2.706581 2.775973 2.965618 2.722645 3.022581 2.961094 5.070445 4.914931 5.199582 57.410112 57.401374 57.409554 57.407043 57.406305 57.397228 57.396126 57.376417 57.389859 57.396053 57.382260 105.849747 105.845138 105.843918</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.492044801384D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3943.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 18:45:53 2017</scalar>
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                           <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">10  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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">28  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="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="168">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  H  1S|2S|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|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="168">1.13240 0.85928 0.95127 0.89376 1.06522 1.21215 1.14134 0.26427 0.42386 0.30586 1.13234 0.85947 0.94461 0.91584 1.20757 1.22005 1.01536 0.44365 0.46135 0.25316 1.13254 0.85916 0.97482 0.86086 1.21939 1.06472 1.09107 0.38299 0.39445 0.27543 1.17438 0.81396 0.73739 0.65258 0.85916 0.86560 0.84912 0.06379 0.12355 0.15527 1.17441 0.81396 0.75597 0.40707 0.83184 0.84973 0.89822 0.06151 -0.05344 -0.11800 1.17447 0.81412 0.75264 0.61940 0.67874 0.90791 0.98132 0.06315 0.08404 0.19501 1.17427 0.81431 0.72765 0.60191 0.88371 0.84928 0.93507 0.09815 0.07149 0.20215 1.17465 0.81393 0.80854 0.25432 0.90116 0.73086 0.80194 0.05252 0.16424 0.08193 1.17438 0.81407 0.75150 0.55078 0.84647 0.87034 0.89875 0.19021 0.09056 0.17806 1.17439 0.81406 0.75274 0.55474 0.82457 0.88364 0.90220 0.13211 0.13728 0.20537 1.17424 0.81440 0.72347 0.69041 0.86513 0.91800 0.92192 0.13205 0.22251 0.21567 1.17442 0.81416 0.75561 0.51819 0.82811 0.87434 0.90061 0.10700 0.12530 0.12684 1.17442 0.81415 0.75597 0.52078 0.83820 0.86636 0.89772 0.18945 0.05352 0.10823 1.17443 0.81418 0.75581 0.53226 0.83667 0.88313 0.88166 0.17563 0.16416 0.02183 0.50993 0.22626 0.51517 0.26166 0.50983 0.25753 0.51179 0.27137 0.51184 0.25032 0.51399 0.23720 0.51117 0.22149 0.51028 0.27967 0.50982 0.26078 0.50973 0.27224 0.51622 0.25839 0.51592 0.25722 0.51593 0.25595 0.47262 0.16129</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.249413 -0.453380 -0.255429 -0.294815 0.378726 -0.270799 -0.358012 0.215909 -0.365132 -0.381107 -0.677802 -0.224572 -0.218803 -0.239756 0.263816 0.223171 0.232634 0.216837 0.237837 0.248804 0.267342 0.210054 0.229401 0.218030 0.225389 0.226862 0.228119 0.366090</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">8.40670775e-01 9.64199557e-01 -7.00934876e-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">2.1368 2.4508 -1.7816</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7076</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.0690 -85.4188 -80.7688</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7138 -5.6017 1.1497</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.6832 -4.6666 -0.0166 -3.7138 -5.6017 1.1497</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.4093 1.7220 -19.1082 -8.3878 19.1169 -10.5291 -18.7386 -5.2680 -18.5229 -0.7267</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2946.3008 -1094.2401 -491.6099 -14.8385 90.8907 -11.9290 146.7323 136.4591 112.1948 -647.6915 -574.2080 -252.6176 69.2532 77.6006 9.3750</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">-652.4082708</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.645E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.855E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.4818604,-3.4694839,-0.0123765,-2.761124,-4.1647638,0.854776</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8406708 0.9641996 -0.7009349</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="1.54688943"
                        y3="-0.74535849"
                        z3="-0.8367772">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000013608 -0.000020358 0.000017087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001007 0.000004431 -0.000007843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010686 -0.000003937 0.000012684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006339 0.000006752 0.000007776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011628 -0.000005097 0.000025552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012923 0.000016002 0.000003002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010289 -0.000003046 0.000006465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010663 0.000009617 -0.000036855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003333 -0.000001543 -0.000005780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009210 -0.000007620 -0.000006463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008311 -0.000002556 -0.000001351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003576 0.000001556 -0.000001714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004697 0.000008263 -0.000008809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003097 -0.000000343 0.000006617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001118 -0.000003332 -0.000006301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000812 0.000002445 -0.000001888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001096 -0.000001143 -0.000000764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002493 0.000000020 0.000000417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002686 -0.000001226 -0.000001890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000400 0.000003903 -0.000001784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000233 -0.000000959 -0.000003417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001727 0.000000195 0.000003153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000790 -0.000001400 0.000003901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000330 -0.000000610 0.000001057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001666 0.000001328 0.000000593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000332 -0.000001248 0.000001365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000881 0.000000495 0.000003421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004449 -0.000000592 -0.000008233</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.81563892"
                        y3="-2.43942131"
                        z3="1.34308686"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.64097658"
                        y3="-1.27645834"
                        z3="1.4361082"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.47382962"
                        y3="-1.57779199"
                        z3="0.22284688"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.35855299"
                        y3="-0.31715634"
                        z3="0.15570748"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.96607549"
                        y3="-0.25245185"
                        z3="-0.80252835"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.02280842"
                        y3="1.22019843"
                        z3="-0.37823003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.01137543"
                        y3="-1.18558882"
                        z3="0.35210395"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.32452422"
                        y3="0.52838743"
                        z3="-0.98168882"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.2281785"
                        y3="-0.01012897"
                        z3="1.22729201"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.46914007"
                        y3="1.75930887"
                        z3="-0.45121529"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.14696621"
                        y3="1.67516343"
                        z3="-1.0383208"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.04756611"
                        y3="1.14055156"
                        z3="1.17031933"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.00885364"
                        y3="1.98758816"
                        z3="0.03952712"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.60060419"
                        y3="-2.16593935"
                        z3="-0.70375891"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.31272155"
                        y3="-0.3976004"
                        z3="-1.83862662"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.5410337"
                        y3="-0.89426507"
                        z3="-0.11104564"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.36097477"
                        y3="1.81340293"
                        z3="-1.03657791"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.63628759"
                        y3="1.31745875"
                        z3="0.65265537"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.6543238"
                        y3="0.2927246"
                        z3="-1.81621834"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.2718661"
                        y3="-0.6917185"
                        z3="2.08194636"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.87478858"
                        y3="1.69351671"
                        z3="-1.47822087"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.50306933"
                        y3="2.8192008"
                        z3="-0.14396569"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.14345089"
                        y3="1.19420107"
                        z3="0.21870406"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.11818797"
                        y3="2.3219074"
                        z3="-1.92267025"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.72054297"
                        y3="1.36941447"
                        z3="2.00444132"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.64715938"
                        y3="2.87723333"
                        z3="-0.00578663"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.12929723"
                        y3="-2.2904785"
                        z3="2.0519914"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14O3/c1-2-8-14-11(13)10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,14,12,13,9,10,6,5,4,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.1/rA:28OOO1CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s1;s6;s1s3s4;s5;s5;s7;s9;s10;s12s13;s4;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s2;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221646</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14O3)]</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="1.54689"
                        y3="-0.74536"
                        z3="-0.83678"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.81564"
                        y3="-2.43942"
                        z3="1.34309"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.64098"
                        y3="-1.27646"
                        z3="1.43611"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.47383"
                        y3="-1.57779"
                        z3="0.22285"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.35855"
                        y3="-0.31716"
                        z3="0.15571"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.96608"
                        y3="-0.25245"
                        z3="-0.80253"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.02281"
                        y3="1.2202"
                        z3="-0.37823"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.01137"
                        y3="-1.18559"
                        z3="0.3521"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.32452"
                        y3="0.52839"
                        z3="-0.98169"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.22818"
                        y3="-0.01013"
                        z3="1.22729"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.46914"
                        y3="1.75931"
                        z3="-0.45122"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.14697"
                        y3="1.67516"
                        z3="-1.03832"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.04757"
                        y3="1.14055"
                        z3="1.17032"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.00885"
                        y3="1.98759"
                        z3="0.03953"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.6006"
                        y3="-2.16594"
                        z3="-0.70376"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.31272"
                        y3="-0.3976"
                        z3="-1.83863"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.54103"
                        y3="-0.89427"
                        z3="-0.11105"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.36098"
                        y3="1.8134"
                        z3="-1.03658"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.63629"
                        y3="1.31746"
                        z3="0.65266"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.65432"
                        y3="0.29273"
                        z3="-1.81622"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.27187"
                        y3="-0.69172"
                        z3="2.08195"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.87479"
                        y3="1.69352"
                        z3="-1.47822"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.50307"
                        y3="2.8192"
                        z3="-0.14397"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.14345"
                        y3="1.1942"
                        z3="0.2187"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.11819"
                        y3="2.32191"
                        z3="-1.92267"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.72054"
                        y3="1.36941"
                        z3="2.00444"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.64716"
                        y3="2.87723"
                        z3="-0.00579"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.1293"
                        y3="-2.29048"
                        z3="2.05199"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C11H14O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</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/C11H14O3/c1-2-8-14-11(13)10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,14,12,13,9,10,6,5,4,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.1/rA:28OOO1CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s1;s6;s1s3s4;s5;s5;s7;s9;s10;s12s13;s4;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s2;/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-26452.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=000221646-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">000221646</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000122 0.000049 0.039424 0.011290</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">-3.665544e-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">871.1754778716</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="1.546889"
                                 y3="-0.745358"
                                 z3="-0.836777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.815639"
                                 y3="-2.439421"
                                 z3="1.343087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.640977"
                                 y3="-1.276458"
                                 z3="1.436108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.47383"
                                 y3="-1.577792"
                                 z3="0.222847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.358553"
                                 y3="-0.317156"
                                 z3="0.155707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.966075"
                                 y3="-0.252452"
                                 z3="-0.802528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.022808"
                                 y3="1.220198"
                                 z3="-0.37823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.011375"
                                 y3="-1.185589"
                                 z3="0.352104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.324524"
                                 y3="0.528387"
                                 z3="-0.981689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.228179"
                                 y3="-0.010129"
                                 z3="1.227292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.46914"
                                 y3="1.759309"
                                 z3="-0.451215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.146966"
                                 y3="1.675163"
                                 z3="-1.038321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.047566"
                                 y3="1.140552"
                                 z3="1.170319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.008854"
                                 y3="1.987588"
                                 z3="0.039527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.600604"
                                 y3="-2.165939"
                                 z3="-0.703759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.312722"
                                 y3="-0.3976"
                                 z3="-1.838627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.541034"
                                 y3="-0.894265"
                                 z3="-0.111046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.360975"
                                 y3="1.813403"
                                 z3="-1.036578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.636288"
                                 y3="1.317459"
                                 z3="0.652655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.654324"
                                 y3="0.292725"
                                 z3="-1.816218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.271866"
                                 y3="-0.691719"
                                 z3="2.081946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.874789"
                                 y3="1.693517"
                                 z3="-1.478221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.503069"
                                 y3="2.819201"
                                 z3="-0.143966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.143451"
                                 y3="1.194201"
                                 z3="0.218704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.118188"
                                 y3="2.321907"
                                 z3="-1.92267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.720543"
                                 y3="1.369414"
                                 z3="2.004441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.647159"
                                 y3="2.877233"
                                 z3="-0.005787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.129297"
                                 y3="-2.290478"
                                 z3="2.051991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O3/c1-2-8-14-11(13)10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,14,12,13,9,10,6,5,4,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.1/rA:28OOO1CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s1;s6;s1s3s4;s5;s5;s7;s9;s10;s12s13;s4;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.633620 0.000000 2.336006 2.719577 0.000000 2.428797 1.454020 2.456667 0.000000 3.099996 2.491713 3.399539 1.541572 0.000000 1.502737 4.867017 2.795705 3.826339 4.429990 0.000000 2.500402 5.575789 3.381504 4.518464 4.673850 1.533605 0.000000 1.376233 2.427369 1.256869 1.541546 2.531661 2.454541 3.219792 0.000000 3.144589 3.804134 4.230532 2.571104 1.417664 4.364751 4.443204 3.189536 0.000000 4.364869 2.812497 4.076464 2.558167 1.413793 5.582039 5.627101 3.555611 2.446669 0.000000 3.868018 6.984106 4.558111 6.001963 6.216274 2.535707 1.545265 4.612362 5.946689 7.127579 0.000000 4.420872 4.936936 5.402164 3.869321 2.452883 5.469414 5.231565 4.482444 1.412343 2.824855 6.642637 0.000000 5.356688 4.222269 5.281573 3.861504 2.450942 6.480468 6.265284 4.749254 2.823961 1.413757 7.714474 2.444377 0.000000 5.384394 5.109586 5.850245 4.378571 2.837047 6.436351 6.094617 5.131179 2.451350 2.451757 7.497555 1.414997 1.413386 0.000000 2.578269 2.076201 3.224111 1.104802 2.175125 4.048751 4.970011 2.162038 2.803694 3.320463 6.416670 4.154182 4.520252 4.858387 0.000000 2.059807 5.597830 3.780345 4.469956 5.079828 1.102149 2.198654 3.273595 4.805814 6.344413 2.813267 5.894491 7.202287 7.012767 4.441742 0.000000 2.127316 4.845886 2.479914 4.086297 4.940664 1.104830 2.193376 2.588156 5.143502 5.988043 2.831705 6.309924 7.013703 7.157428 4.372828 1.811999 0.000000 2.692566 5.817233 4.022414 4.595919 4.449237 2.165337 1.106046 3.569847 3.903483 5.432376 2.188592 4.510060 5.880088 5.479362 4.971608 2.537250 3.095257 0.000000 2.767745 5.148460 2.886667 4.270837 4.344845 2.165857 1.105252 2.999320 4.356805 5.075011 2.184744 5.085948 5.710120 5.717747 4.944835 3.099270 2.508690 1.781928 0.000000 2.623406 4.179934 4.278828 2.772940 2.180913 3.798957 4.055776 3.108309 1.095967 3.439723 5.501271 2.178127 3.919926 3.443859 2.699163 4.026724 4.681622 3.465881 4.239521 0.000000 4.806736 2.391855 4.008661 2.733918 2.164448 5.995763 6.143408 3.743786 3.431031 1.094032 7.606945 3.918392 2.188605 3.448668 3.567435 6.829716 6.216112 6.120788 5.492690 4.333734 0.000000 4.175462 7.577726 5.269877 6.496370 6.750339 2.808299 2.205413 5.154155 6.327365 7.789375 1.106174 7.035545 8.371633 8.033795 6.743524 2.634903 3.216316 2.555129 3.113348 5.713804 8.332996 0.000000 4.682421 7.625817 5.240480 6.651137 6.654709 3.497300 2.191543 5.336324 6.317472 7.429344 1.104049 6.806736 7.845846 7.560042 7.156289 3.825782 3.836199 2.529220 2.524818 5.981489 7.948647 1.784818 0.000000 4.220330 7.069526 4.455733 6.264009 6.675644 2.806543 2.203210 4.770246 6.612031 7.537147 1.105818 7.413610 8.246285 8.192780 6.718307 3.180882 2.652954 3.114694 2.547425 6.210295 7.874979 1.789148 1.783884 0.000000 4.901027 5.918788 6.193621 4.744977 3.444031 5.807906 5.479863 5.222192 2.175330 3.920810 6.773078 1.095983 3.438884 2.180659 4.891786 6.074337 6.756666 4.594196 5.499660 2.504358 5.014231 7.035207 6.874019 7.654319 0.000000 6.347489 4.835605 6.005792 4.732995 3.441124 7.431042 7.153473 5.625772 3.919848 2.175833 8.558807 3.439190 1.095918 2.179341 5.437563 8.207212 7.894937 6.813940 6.499179 5.015814 2.520504 9.279747 8.622374 9.043779 4.347066 0.000000 6.386849 6.172826 6.877252 5.474444 3.932928 7.359660 6.882800 6.191651 3.444430 3.445410 8.205027 2.182127 2.181467 1.095881 5.933148 7.907198 8.118214 6.188048 6.507545 4.349069 4.357462 8.728851 8.151606 8.953090 2.514076 2.513945 0.000000 3.679942 0.997895 2.131060 1.993086 3.000161 4.677944 5.307220 2.326269 4.310195 3.207090 6.619096 5.417317 4.589728 5.535676 2.798535 5.528778 4.483243 5.708113 4.756449 4.680986 2.673486 7.305853 7.238084 6.580714 6.405288 5.127779 6.581416 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14O3</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="1.488157"
                                 y3="0.400076"
                                 z3="0.979481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.122352"
                                 y3="2.719739"
                                 z3="-0.024314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.278484"
                                 y3="1.782164"
                                 z3="-0.892095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.644587"
                                 y3="1.502122"
                                 z3="0.610765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.532707"
                                 y3="0.282683"
                                 z3="0.293498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.880785"
                                 y3="0.015302"
                                 z3="0.566258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.854139"
                                 y3="-1.170116"
                                 z3="-0.406377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.802081"
                                 y3="1.249691"
                                 z3="0.141942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.357148"
                                 y3="-0.938779"
                                 z3="0.991336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.546105"
                                 y3="0.386474"
                                 z3="-0.686839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.287588"
                                 y3="-1.638315"
                                 z3="-0.743806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.183121"
                                 y3="-2.047021"
                                 z3="0.701019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.369071"
                                 y3="-0.725372"
                                 z3="-0.978786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.189805"
                                 y3="-1.94544"
                                 z3="-0.288165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.633213"
                                 y3="1.674975"
                                 z3="1.701902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.368645"
                                 y3="-0.243649"
                                 z3="1.520024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.366125"
                                 y3="0.898403"
                                 z3="0.113237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.279027"
                                 y3="-1.998917"
                                 z3="0.047134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.328305"
                                 y3="-0.870728"
                                 z3="-1.331281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.574972"
                                 y3="-1.023049"
                                 z3="1.754384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.695192"
                                 y3="1.346102"
                                 z3="-1.190619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.831309"
                                 y3="-1.964372"
                                 z3="0.162657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.261316"
                                 y3="-2.491014"
                                 z3="-1.444618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.873001"
                                 y3="-0.830328"
                                 z3="-1.220548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.044144"
                                 y3="-2.986823"
                                 z3="1.247496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.153829"
                                 y3="-0.635118"
                                 z3="-1.738421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.830657"
                                 y3="-2.805741"
                                 z3="-0.512095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.542317"
                                 y3="2.887038"
                                 z3="-0.818899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O3/c1-2-8-14-11(13)10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,14,12,13,9,10,6,5,4,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.1/rA:28OOO1CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s1;s6;s1s3s4;s5;s5;s7;s9;s10;s12s13;s4;s6;s6;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9507397 0.4202254 0.3306561</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= 6328 NPrTT= 32214 LenC2= 5844 LenP2D= 19563.</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= 168 RedAO= T EigKep= 1.08D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28.</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">-652.113713001110</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.062639090714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.051073910396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.278057467781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.215418377067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.288022152016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009964684234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.403350764101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115328612085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.407622588688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004271824587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408030240920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000407652232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408135679414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105438494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408146168126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010488712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408278789814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132621689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408278953889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408279040250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408279088820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408279102025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408279102782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408279102851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.408279102864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-652.408279103</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.492043472775e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.265208530631e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.092420426379e+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=103289200.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105574 IEndB=      105574 NGot=   939524096 MDV=   838648217</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648217 LenY=   838619552</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=  14196 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523644 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=103191923.</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= 14196 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.00D+02 5.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 6.05D+01 2.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 2.52D-01 5.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 8.36D-05 7.58D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.81D-08 1.54D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 1.50D-12 1.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 4.94D-16 2.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.74D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 394 with 87 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 123.15 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">140.187 7.773 129.845 17.290 -11.296 99.430</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">210.684 19.571 240.112 45.035 -42.935 199.860</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">PT1267.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 18:51:24 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.82448 -18.78082 -18.76297 -10.04400 -9.97585 -9.96634 -9.91961 -9.90991 -9.90778 -9.90658 -9.90633 -9.90616 -9.90272 -9.89894 -1.02798 -0.95580 -0.93178 -0.77841 -0.73434 -0.70453 -0.67395 -0.65923 -0.62269 -0.56104 -0.54616 -0.53549 -0.51388 -0.48932 -0.46940 -0.44376 -0.43170 -0.42422 -0.40966 -0.40729 -0.38661 -0.38480 -0.37392 -0.37283 -0.36489 -0.34145 -0.32562 -0.32307 -0.32142 -0.30586 -0.30215 -0.30095 -0.28704 -0.27180 -0.25675 -0.22931 -0.22581 -0.21867</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.06508 -0.03824 -0.03297 0.02968 0.05166 0.08712 0.09060 0.09810 0.10061 0.10675 0.12549 0.13108 0.13249 0.14106 0.14612 0.15405 0.16484 0.16657 0.17198 0.17635 0.18032 0.19282 0.19608 0.20646 0.21103 0.22261 0.23116 0.25464 0.26159 0.26360 0.26700 0.27271 0.27913 0.28812 0.30060 0.31206 0.31672 0.32644 0.34191 0.34437 0.35183 0.35845 0.36786 0.38121 0.39436 0.39848 0.40171 0.40426 0.40900 0.41780 0.43216 0.44491 0.46731 0.48379 0.48631 0.49089 0.50888 0.51905 0.54698 0.56911 0.59203 0.60886 0.62430 0.63711 0.66033 0.70111 0.71012 0.72353 0.77857 0.80510 0.81862 0.83119 0.84079 0.85931 0.87266 0.89672 0.91673 0.93014 0.94735 0.95803 0.96357 0.98660 1.00882 1.02177 1.03737 1.04601 1.06647 1.08052 1.08567 1.11030 1.14188 1.15470 1.18344 1.19857 1.27758 1.29054 1.32326 1.38355 1.49499 1.65316 1.71664 1.72694 22.28096 22.42700 22.47053 22.54575 22.55506 22.57702 22.60773 22.63868 22.65312 22.67961 22.77811 41.49312 41.51420 41.52905</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.249423 -0.453385 -0.255367 -0.294563 0.378204 -0.270997 -0.357892 0.215811 -0.364508 -0.381185 -0.677777 -0.224562 -0.218773 -0.239712 0.263830 0.223202 0.232678 0.216810 0.237830 0.248568 0.267381 0.210040 0.229386 0.218016 0.225376 0.226835 0.228083 0.366091</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.249423 -0.087294 -0.255367 -0.030733 0.378204 0.184883 0.096748 0.215811 -0.115939 -0.113804 -0.020334 0.000815 0.008062 -0.011628</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">9.12553781e-01 -1.12830880e+00 1.47279723e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.40186767e+02 7.77298201e+00 1.29844831e+02 1.72900442e+01 -1.12962772e+01 9.94302700e+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">-4.1202 0.0007 0.0007 0.0008 6.3087 11.9047 26.8516 32.3195 54.4777</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">26.1346 32.2759 54.3917 69.1056 85.3534 113.5203 180.8459 218.4486 228.3819 243.4646 283.6692 301.2152 333.4965 381.3337 404.3921 432.9198 477.8876 517.7479 586.9610 615.3400 646.6262 695.2644 710.1444 748.9331 765.5408 833.1509 845.1423 856.4641 879.5438 902.5730 930.1179 937.8846 980.5597 989.4672 998.7305 1017.5517 1028.6721 1045.7367 1084.7836 1121.1229 1157.0456 1164.4154 1170.1321 1174.0578 1188.6713 1225.6398 1248.0820 1268.8327 1291.7534 1308.9734 1318.5626 1363.6148 1370.7159 1388.3305 1395.3509 1436.5673 1455.1206 1476.1178 1478.0221 1480.5238 1488.1336 1594.5001 1608.6855 1618.9188 2980.7056 3004.5380 3026.8069 3029.9893 3052.5807 3078.4947 3086.3216 3110.5358 3122.8675 3132.6763 3145.2931 3158.5083 3170.5673 3453.2849</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">3.9316 3.6802 3.5490 3.9240 2.3248 4.9186 4.3806 1.1892 4.5543 3.2995 3.6814 4.2919 6.3947 2.3512 3.1522 1.4428 3.4072 5.2441 6.7339 6.4311 5.2022 4.1129 1.7878 1.6992 1.2658 4.0633 3.3072 1.2530 1.6607 1.6023 2.0220 2.2943 1.4393 4.5774 1.3591 4.4337 2.2573 3.0351 1.5970 2.2394 2.1241 2.0816 1.2669 1.4613 1.3194 1.7419 1.2401 1.3558 1.1076 1.3012 1.3128 1.3690 1.5525 4.1118 1.2053 2.1831 1.1048 1.0549 2.2043 1.0448 1.0839 6.3180 6.3129 8.0298 1.0361 1.0604 1.0582 1.0843 1.1009 1.1020 1.0990 1.1087 1.0846 1.0884 1.0937 1.0971 1.0978 1.0649</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0016 0.0023 0.0062 0.0110 0.0100 0.0373 0.0844 0.0334 0.1400 0.1152 0.1745 0.2294 0.4190 0.2014 0.3037 0.1593 0.4585 0.8282 1.3669 1.4347 1.2816 1.1714 0.5312 0.5615 0.4371 1.6618 1.3918 0.5415 0.7569 0.7691 1.0307 1.1890 0.8154 2.6404 0.7987 2.7047 1.4073 1.9556 1.1072 1.6584 1.6754 1.6629 1.0221 1.1867 1.0984 1.5417 1.1381 1.2860 1.0889 1.3136 1.3448 1.4998 1.7186 4.6694 1.3827 2.6545 1.3782 1.3543 2.8372 1.3493 1.4142 9.4640 9.6255 12.3995 5.4234 5.6400 5.7120 5.8651 6.0443 6.1535 6.1676 6.3200 6.2321 6.2929 6.3746 6.4487 6.5021 7.4819</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.1830 0.4769 0.2279 1.0253 0.4220 0.5280 3.4410 0.5910 3.3919 0.4680 4.3028 6.3026 29.3331 58.5914 1.4194 74.7038 6.6891 22.5796 7.8554 0.5376 19.0239 5.6212 75.1467 27.1399 8.9306 1.4914 15.9197 0.7570 15.9656 8.9435 22.2957 7.8276 0.6444 0.4083 0.8675 132.3816 24.9372 6.6689 9.0460 20.4275 121.8253 104.9958 4.4217 6.6405 3.5326 148.3853 6.7034 3.0395 6.1955 6.2514 3.9566 24.4786 15.2150 7.0120 10.5050 12.8353 13.6089 5.7021 19.7255 13.5505 18.6376 1.5207 38.5979 114.9551 33.9686 10.6711 46.7735 9.6229 0.8707 32.5409 33.9334 28.7563 0.4462 7.4054 26.5816 21.8209 13.5104 41.2120</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">-0.03 -0.01 0.00 -0.02 0.02 0.03 0.01 0.08 0.06 -0.01 0.03 0.03 0.02 0.01 0.03 -0.04 -0.04 -0.03 -0.10 0.00 -0.07 -0.01 0.04 0.04 -0.08 0.08 0.16 0.16 -0.07 -0.13 -0.12 -0.04 -0.11 -0.04 0.05 0.14 0.20 -0.10 -0.15 0.10 -0.04 -0.01 -0.01 0.02 0.03 -0.04 -0.10 -0.04 -0.01 -0.04 0.01 -0.12 0.00 -0.10 -0.09 0.06 -0.06 -0.19 0.15 0.28 0.22 -0.12 -0.23 -0.12 -0.11 -0.13 -0.16 -0.01 -0.15 -0.09 -0.05 -0.07 -0.12 0.10 0.25 0.31 -0.17 -0.27 0.14 -0.06 -0.03 0.03 0.06 0.07 -0.03 -0.12 -0.01 0.05 -0.04 -0.07 0.07 -0.04 0.04 0.01 -0.04 -0.03 -0.03 -0.01 -0.01 0.01 -0.05 0.06 0.13 0.08 -0.10 0.01 -0.07 0.00 -0.11 0.02 0.06 0.00 -0.02 -0.04 0.18 0.19 -0.05 -0.16 0.04 0.10 -0.05 0.01 -0.01 -0.13 0.04 0.07 0.00 -0.01 -0.04 -0.08 -0.17 0.07 0.04 0.02 0.23 0.13 0.00 -0.26 0.19 0.19 -0.10 -0.14 0.02 0.09 0.07 -0.03 -0.10 0.12 0.09 -0.06 0.27 0.28 -0.17 0.18 0.28 0.10 -0.23 0.07 0.16 -0.02 0.01 -0.03 -0.17 0.06 0.10 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