<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000088475</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.1090"
                        y3="-0.0001"
                        z3="-0.0627"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.6572"
                        y3="-1.4355"
                        z3="0.1278"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.8168"
                        y3="-0.5191"
                        z3="-0.2905"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.4985"
                        y3="-0.4928"
                        z3="0.0437"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.4282"
                        y3="0.9064"
                        z3="0.1301"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.9363"
                        y3="0.8368"
                        z3="0.0446"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8512"
                        y3="-0.8004"
                        z3="0.0142"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0335"
                        y3="1.8861"
                        z3="0.0158"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.7687"
                        y3="0.2515"
                        z3="-0.0276"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.3296"
                        y3="1.5851"
                        z3="-0.0269"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3119"
                        y3="-2.2180"
                        z3="0.0315"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.5653"
                        y3="-2.2857"
                        z3="-0.5538"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.7844"
                        y3="-1.7878"
                        z3="1.1566"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.7737"
                        y3="-0.8345"
                        z3="0.1370"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.9248"
                        y3="-0.5534"
                        z3="-1.3837"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.7376"
                        y3="1.1134"
                        z3="1.1597"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.8532"
                        y3="1.6520"
                        z3="-0.5475"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.3703"
                        y3="2.9171"
                        z3="0.0277"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.0480"
                        y3="2.4010"
                        z3="-0.0537"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.6432"
                        y3="-2.8488"
                        z3="0.6267"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.3508"
                        y3="-2.6121"
                        z3="-0.9890"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.3050"
                        y3="-2.3187"
                        z3="0.4818"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.5902"
                        y3="0.8447"
                        z3="-0.0873"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <formula concise="C 10 H 12 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1064</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/C10H12O/c1-7-9-4-2-3-8(9)5-6-10(7)11/h5-6,11H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,3,5,2,8,10,7,6,4,9,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:23OCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s6;s1s7;s8s9;s7;s2;s2;s3;s3;s5;s5;s8;s10;s11;s11;s11;s1;/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-15900.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=000088475.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000088475</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">9 23 3 4 12 13 5 14 15 6 7 6 16 17 8 9 11 10 18 10 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.3642 0.9725 1.536 1.4961 1.0936 1.0949 1.5362 1.0945 1.0991 1.3998 1.3846 1.496 1.0948 1.0935 1.3845 1.3964 1.4907 1.3966 1.0847 1.404 1.0874 1.0951 1.0946 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">9 3 3 3 4 4 12 2 2 2 5 5 14 2 2 6 3 3 3 6 6 16 4 4 5 4 4 9 6 6 10 1 1 7 8 8 9 7 7 7 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">23 4 12 13 12 13 13 5 14 15 14 15 15 6 7 7 6 16 17 16 17 17 5 8 8 9 11 11 10 18 18 7 10 10 9 19 19 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">109.0607 101.154 110.9492 111.1097 112.9395 110.2153 110.1985 106.7427 112.4413 109.0526 112.4343 109.0351 107.074 110.8692 128.0363 121.0569 101.1543 111.1883 111.3917 110.1438 112.5767 110.1206 110.8628 121.0582 128.0407 118.2781 120.8154 120.9061 118.2762 121.1761 120.5475 120.4891 118.8468 120.6632 120.662 118.9366 120.4004 111.4296 110.0316 111.8699 108.7236 106.0989 108.5433</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">23 23 4 4 4 12 12 12 13 13 13 3 3 12 12 13 13 2 2 2 14 14 14 15 15 15 2 2 7 7 2 2 6 6 3 3 16 16 17 17 4 4 5 5 4 4 11 11 4 4 4 9 9 9 6 6 18 18 1 1 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">7 10 5 14 15 5 14 15 5 14 15 6 7 6 7 6 7 6 16 17 6 16 17 6 16 17 5 8 5 8 9 11 9 11 4 8 4 8 4 8 10 18 10 18 1 10 1 10 20 21 22 20 21 22 9 19 9 19 8 19 8 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-179.9017 -0.2447 -29.0987 -152.838 88.5608 -149.1561 87.1045 -31.4966 87.88 -35.8594 -154.4605 18.0739 -164.1669 136.7049 -45.5359 -99.5581 78.2012 29.1165 -87.8128 148.9515 152.8602 35.9309 -87.3049 -88.5545 154.5162 31.2804 0.0295 177.9506 -177.9104 0.0107 -178.1547 1.6336 -0.5989 179.1894 -18.1169 164.1445 99.5754 -78.1632 -137.1032 45.1581 0.5875 -179.3047 178.1207 -1.7715 -179.7624 0.5868 0.4495 -179.2012 -33.5857 87.0881 -152.1753 146.197 -93.1292 27.6074 -0.5947 179.7659 179.2982 -0.3412 -179.6476 -0.0134 0.0088 179.643</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">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4095 NPrTT= 20770 LenC2= 3960 LenP2D= 14238.</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= 134 RedAO= T EigKep= 3.74D-04 NBF= 134</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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 4 out of a maximum of 138</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="63">0.00482 0.00889 0.01128 0.01433 0.01614 0.01743 0.02077 0.02096 0.02109 0.02119 0.02218 0.02226 0.03203 0.03438 0.04959 0.05262 0.05931 0.06022 0.07002 0.07212 0.07327 0.07346 0.08126 0.08215 0.09342 0.10964 0.15834 0.16000 0.16000 0.16032 0.16138 0.16257 0.21474 0.22301 0.23190 0.23695 0.24799 0.25081 0.25260 0.27862 0.28128 0.31029 0.32473 0.33390 0.33833 0.34088 0.34239 0.34260 0.34274 0.34307 0.34357 0.34413 0.34451 0.35110 0.35446 0.39263 0.43131 0.43865 0.45580 0.46947 0.47709 0.50555 0.53002</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.86361824D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00080076 0.00000130 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000127 0.00000026 0.00000026</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="129">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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="129">2.67233 1.86913 2.95038 2.88302 2.08834 2.09839 2.94959 2.08656 2.09069 2.68441 2.67057 2.88051 2.09720 2.08884 2.65931 2.69025 2.86591 2.67387 2.07100 2.67496 2.07610 2.08649 2.09385 2.08228 1.92673 1.80175 1.96466 1.93485 1.97739 1.92309 1.86335 1.83448 1.96791 1.90379 1.96972 1.90490 1.88175 1.92160 2.22935 2.13204 1.79741 1.93039 1.96539 1.92715 1.97791 1.86656 1.92863 2.09636 2.25791 2.03501 2.14023 2.10789 2.07808 2.11270 2.09239 2.03193 2.12184 2.12941 2.09538 2.09642 2.09138 1.94064 1.93971 1.93407 1.87625 1.90300 1.86764 -3.12528 0.01672 -0.47119 -2.62376 1.56949 -2.60967 1.52095 -0.56898 1.58768 -0.56489 -2.65482 0.29221 -2.87068 2.42216 -0.74073 -1.77487 1.34543 0.47570 -1.58344 2.61242 2.62710 0.56797 -1.51936 -1.56423 2.65982 0.57250 0.01025 3.12832 -3.11145 0.00662 -3.13251 0.02058 -0.01454 3.13855 -0.30797 2.85995 1.75344 -1.36183 -2.43626 0.73165 0.00424 3.14088 3.11733 -0.02922 -3.12892 0.01227 0.00140 -3.14059 -0.57618 1.51325 -2.69567 2.57738 -1.61638 0.45789 -0.00642 3.13098 3.14007 -0.00572 3.13910 0.00169 -0.00207 -3.13948</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="129">0.00060 -0.00018 -0.00010 -0.00014 -0.00001 -0.00010 0.00006 -0.00003 -0.00011 0.00024 -0.00011 -0.00025 -0.00007 -0.00005 -0.00021 -0.00020 -0.00006 0.00022 -0.00005 0.00000 -0.00007 -0.00009 -0.00006 -0.00005 -0.00019 0.00001 -0.00005 -0.00002 -0.00001 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00005 0.00000 0.00004 -0.00004 0.00005 -0.00002 -0.00002 0.00000 -0.00005 0.00003 -0.00006 0.00009 -0.00003 -0.00002 0.00005 -0.00003 -0.00012 0.00005 0.00006 0.00001 -0.00012 0.00011 -0.00003 -0.00011 0.00014 0.00010 -0.00001 0.00010 -0.00002 -0.00015 -0.00002 0.00007 0.00008 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00005 0.00002 0.00000 0.00005 0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="129">0.00077 0.00016 -0.00010 -0.00020 0.00001 0.00009 -0.00017 -0.00007 -0.00009 -0.00006 -0.00010 -0.00025 0.00008 0.00003 -0.00019 0.00011 -0.00020 0.00006 -0.00002 -0.00039 -0.00010 -0.00011 0.00003 -0.00009 -0.00022 0.00022 0.00016 0.00004 -0.00009 0.00014 -0.00045 -0.00017 -0.00009 0.00017 -0.00025 0.00008 0.00026 -0.00009 -0.00006 0.00016 0.00020 -0.00011 0.00013 0.00014 0.00010 -0.00045 -0.00002 -0.00005 0.00008 -0.00032 0.00021 0.00011 0.00007 -0.00003 -0.00004 -0.00021 -0.00011 0.00032 -0.00017 0.00014 0.00003 -0.00011 -0.00015 -0.00010 -0.00004 0.00047 -0.00006 0.00057 0.00059 0.00028 0.00075 0.00037 0.00016 0.00063 0.00025 0.00059 0.00107 0.00068 -0.00021 0.00004 0.00008 0.00033 -0.00045 -0.00020 -0.00023 -0.00046 0.00010 -0.00060 -0.00083 -0.00028 -0.00038 -0.00061 -0.00006 0.00010 0.00037 -0.00012 0.00014 -0.00031 -0.00042 -0.00004 -0.00016 0.00004 -0.00025 0.00009 -0.00020 -0.00031 -0.00060 -0.00012 -0.00016 0.00020 0.00016 -0.00005 -0.00007 0.00006 0.00004 0.00032 0.00009 -0.00015 0.00020 -0.00002 -0.00026 0.00000 0.00001 0.00004 0.00005 0.00007 0.00006 0.00009 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="129">0.00101 -0.00038 -0.00033 -0.00026 0.00001 -0.00031 0.00032 -0.00007 -0.00028 0.00069 -0.00020 -0.00069 -0.00020 -0.00013 -0.00030 -0.00047 -0.00006 0.00049 -0.00011 0.00014 -0.00014 -0.00019 -0.00015 -0.00011 -0.00133 -0.00015 -0.00066 -0.00010 -0.00034 0.00066 0.00058 0.00017 0.00015 -0.00009 0.00020 0.00058 -0.00096 0.00023 0.00005 -0.00027 0.00009 0.00003 -0.00008 -0.00013 -0.00035 0.00042 -0.00025 0.00048 -0.00022 -0.00008 0.00018 -0.00010 -0.00046 0.00023 0.00023 -0.00007 -0.00036 0.00043 -0.00010 -0.00075 0.00084 0.00059 0.00020 0.00050 -0.00002 -0.00134 0.00001 0.00300 0.00387 0.00023 -0.00022 0.00095 0.00109 0.00064 0.00181 0.00087 0.00042 0.00159 -0.00026 -0.00001 -0.00134 -0.00109 -0.00037 -0.00012 0.00001 0.00011 -0.00039 0.00044 0.00053 0.00003 -0.00025 -0.00015 -0.00065 0.00024 0.00030 0.00000 0.00006 -0.00016 -0.00046 0.00013 -0.00018 -0.00006 -0.00014 -0.00004 -0.00012 0.00016 0.00009 0.00011 0.00035 0.00018 0.00042 0.00038 -0.00049 0.00068 -0.00019 0.00020 0.00069 0.00116 -0.00012 0.00038 0.00084 -0.00046 -0.00027 -0.00070 -0.00051 -0.00024 -0.00043 0.00067 0.00048</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="129">0.00178 -0.00023 -0.00043 -0.00046 0.00002 -0.00022 0.00015 -0.00014 -0.00037 0.00063 -0.00030 -0.00095 -0.00011 -0.00010 -0.00049 -0.00036 -0.00026 0.00056 -0.00013 -0.00025 -0.00025 -0.00030 -0.00012 -0.00020 -0.00155 0.00007 -0.00050 -0.00006 -0.00043 0.00081 0.00013 0.00000 0.00006 0.00008 -0.00005 0.00067 -0.00070 0.00013 -0.00001 -0.00012 0.00029 -0.00008 0.00005 0.00001 -0.00024 -0.00003 -0.00028 0.00042 -0.00014 -0.00039 0.00039 0.00000 -0.00039 0.00020 0.00019 -0.00028 -0.00047 0.00075 -0.00027 -0.00060 0.00087 0.00048 0.00004 0.00040 -0.00006 -0.00087 -0.00005 0.00357 0.00445 0.00051 0.00053 0.00132 0.00125 0.00127 0.00206 0.00147 0.00149 0.00228 -0.00047 0.00002 -0.00126 -0.00077 -0.00082 -0.00032 -0.00021 -0.00035 -0.00029 -0.00017 -0.00030 -0.00024 -0.00063 -0.00076 -0.00070 0.00034 0.00067 -0.00012 0.00020 -0.00047 -0.00089 0.00008 -0.00033 -0.00002 -0.00039 0.00005 -0.00032 -0.00014 -0.00051 -0.00001 0.00019 0.00038 0.00058 0.00033 -0.00056 0.00074 -0.00015 0.00051 0.00079 0.00101 0.00008 0.00036 0.00058 -0.00046 -0.00025 -0.00066 -0.00045 -0.00017 -0.00037 0.00076 0.00056</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="129">2.67411 1.86890 2.94995 2.88256 2.08836 2.09817 2.94974 2.08643 2.09032 2.68504 2.67028 2.87957 2.09709 2.08874 2.65882 2.68989 2.86565 2.67442 2.07086 2.67471 2.07586 2.08619 2.09373 2.08208 1.92518 1.80182 1.96416 1.93479 1.97696 1.92390 1.86348 1.83448 1.96797 1.90388 1.96967 1.90557 1.88105 1.92173 2.22934 2.13192 1.79771 1.93031 1.96544 1.92716 1.97767 1.86653 1.92835 2.09678 2.25776 2.03461 2.14063 2.10789 2.07769 2.11290 2.09259 2.03165 2.12138 2.13016 2.09511 2.09582 2.09225 1.94112 1.93976 1.93447 1.87619 1.90213 1.86759 -3.12171 0.02117 -0.47068 -2.62323 1.57082 -2.60842 1.52222 -0.56692 1.58915 -0.56340 -2.65254 0.29174 -2.87066 2.42090 -0.74149 -1.77569 1.34510 0.47548 -1.58379 2.61213 2.62694 0.56767 -1.51960 -1.56486 2.65906 0.57179 0.01059 3.12898 -3.11157 0.00682 -3.13298 0.01970 -0.01446 3.13822 -0.30799 2.85956 1.75349 -1.36215 -2.43640 0.73114 0.00423 3.14107 3.11771 -0.02863 -3.12858 0.01171 0.00215 -3.14074 -0.57566 1.51403 -2.69465 2.57747 -1.61602 0.45848 -0.00688 3.13072 3.13941 -0.00617 3.13893 0.00132 -0.00131 -3.13891</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">0.000604 0.000087 0.004452 0.000801</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">-2.154346e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">9 23 3 4 12 13 5 14 15 6 7 6 16 17 8 9 11 10 18 10 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4141 0.9891 1.5613 1.5256 1.1051 1.1104 1.5609 1.1042 1.1063 1.4205 1.4132 1.5243 1.1098 1.1054 1.4072 1.4236 1.5166 1.415 1.0959 1.4155 1.0986 1.1041 1.108 1.1019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0006|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">9 3 3 3 4 4 12 2 2 2 5 5 14 2 2 6 3 3 3 6 6 16 4 4 5 4 4 9 6 6 10 1 1 7 8 8 9 7 7 7 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">23 4 12 13 12 13 13 5 14 15 14 15 15 6 7 7 6 16 17 16 17 17 5 8 8 9 11 11 10 18 18 7 10 10 9 19 19 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">110.3936 103.2327 112.5668 110.8587 113.2961 110.185 106.7623 105.1079 112.7528 109.0793 112.8567 109.143 107.8163 110.0995 127.7323 122.1568 102.9843 110.6031 112.6085 110.4176 113.326 106.9462 110.5023 120.1125 129.3685 116.5973 122.6263 120.7731 119.0654 121.0487 119.8853 116.4211 121.5727 122.0061 120.0564 120.116 119.8272 111.1905 111.1375 110.814 107.5012 109.0339 107.0081</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-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">23 23 4 4 4 12 12 12 13 13 13 3 3 12 12 13 13 2 2 2 14 14 14 15 15 15 2 2 7 7 2 2 6 6 3 3 16 16 17 17 4 4 5 5 4 4 11 11 4 4 4 9 9 9 6 6 18 18 1 1 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">7 10 5 14 15 5 14 15 5 14 15 6 7 6 7 6 7 6 16 17 6 16 17 6 16 17 5 8 5 8 9 11 9 11 4 8 4 8 4 8 10 18 10 18 1 10 1 10 20 21 22 20 21 22 9 19 9 19 8 19 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-179.0651 0.9578 -26.9972 -150.3304 89.9254 -149.523 87.1438 -32.6004 90.9673 -32.3659 -152.1101 16.7423 -164.4779 138.7797 -42.4405 -101.6926 77.0872 27.2554 -90.7244 149.6807 150.522 32.5422 -87.0526 -89.6238 152.3964 32.8016 0.5872 179.2394 -178.273 0.3792 -179.4796 1.1793 -0.8331 179.8258 -17.6453 163.8629 100.4648 -78.0271 -139.5874 41.9207 0.2431 179.959 178.61 -1.674 -179.2737 0.7032 0.0804 -179.9426 -33.0124 86.7026 -154.4504 147.6733 -92.6117 26.2353 -0.3678 179.3917 179.9128 -0.3276 179.8572 0.0969 -0.1185</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.1090"
                                 y3="-0.0001"
                                 z3="-0.0627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.6572"
                                 y3="-1.4355"
                                 z3="0.1278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.8168"
                                 y3="-0.5191"
                                 z3="-0.2905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.4985"
                                 y3="-0.4928"
                                 z3="0.0437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.4282"
                                 y3="0.9064"
                                 z3="0.1301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.9363"
                                 y3="0.8368"
                                 z3="0.0446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.8512"
                                 y3="-0.8004"
                                 z3="0.0142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.0335"
                                 y3="1.8861"
                                 z3="0.0158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.7687"
                                 y3="0.2515"
                                 z3="-0.0276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.3296"
                                 y3="1.5851"
                                 z3="-0.0269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.3119"
                                 y3="-2.2180"
                                 z3="0.0315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.5653"
                                 y3="-2.2857"
                                 z3="-0.5538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.7844"
                                 y3="-1.7878"
                                 z3="1.1566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.7737"
                                 y3="-0.8345"
                                 z3="0.1370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.9248"
                                 y3="-0.5534"
                                 z3="-1.3837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.7376"
                                 y3="1.1134"
                                 z3="1.1597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.8532"
                                 y3="1.6520"
                                 z3="-0.5475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.3703"
                                 y3="2.9171"
                                 z3="0.0277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.0480"
                                 y3="2.4010"
                                 z3="-0.0537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.6432"
                                 y3="-2.8488"
                                 z3="0.6267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.3508"
                                 y3="-2.6121"
                                 z3="-0.9890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.3050"
                                 y3="-2.3187"
                                 z3="0.4818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.5902"
                                 y3="0.8447"
                                 z3="-0.0873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12O/c1-7-9-4-2-3-8(9)5-6-10(7)11/h5-6,11H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,3,5,2,8,10,7,6,4,9,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:23OCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s6;s1s7;s8s9;s7;s2;s2;s3;s3;s5;s5;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 4.981298 0.000000 5.952845 1.536046 0.000000 3.642545 1.496109 2.342412 0.000000 5.614223 2.465551 1.536218 2.385156 0.000000 4.132356 2.385365 2.342443 1.399823 1.495968 0.000000 2.396676 2.590044 3.691368 1.384622 3.698792 2.424150 0.000000 3.665954 3.698915 3.691282 2.424081 2.589877 1.384524 2.828423 0.000000 1.364162 3.821899 4.657226 2.387313 4.250616 2.768540 1.396441 2.433460 0.000000 2.383360 4.250756 4.657228 2.768502 3.821825 2.387335 2.433345 1.396591 1.404029 0.000000 2.856138 3.071992 4.476171 2.500802 4.874417 3.792938 1.490682 4.319026 2.512089 3.803590 0.000000 5.226301 1.093556 2.180930 2.170152 3.376658 3.240946 2.892786 4.480488 4.222538 4.862218 2.936910 0.000000 5.350507 1.094863 2.183929 2.137548 2.954132 2.973944 3.037503 4.226655 4.264457 4.740688 3.322348 1.794820 0.000000 6.935969 2.200195 1.094482 3.294298 2.200262 3.294332 4.626656 4.626602 5.650194 5.650221 5.271483 2.731340 2.430160 0.000000 6.201445 2.160912 1.099057 2.815684 2.160837 2.815463 4.034019 4.033531 4.951345 4.951162 4.766897 2.353261 3.045879 1.764136 0.000000 6.075926 2.954484 2.185042 2.973029 1.094830 2.136501 4.225433 3.036071 4.739124 4.262938 5.363722 3.982995 3.053778 2.431817 3.046662 0.000000 6.205827 3.379216 2.186561 3.239490 1.093474 2.165557 4.477985 2.884929 4.857330 4.215604 5.714910 4.142971 3.984785 2.738347 2.359692 1.793874 0.000000 4.541339 4.539962 4.230140 3.412347 2.878950 2.155989 3.913062 1.084683 3.418158 2.160293 5.403616 5.369851 5.040851 5.066516 4.534522 3.184159 2.845369 0.000000 2.625087 5.336683 5.678850 3.855934 4.722709 3.370821 3.418465 2.145366 2.167727 1.087433 4.678062 5.938956 5.805012 6.663109 5.935160 5.102178 4.982630 2.474098 0.000000 3.830213 2.745571 4.270873 2.682183 4.876642 4.051828 2.148107 4.821867 3.362546 4.534072 1.095140 2.566736 2.701806 4.879161 4.694805 5.235736 5.819000 5.884861 5.476934 0.000000 3.282049 3.417557 4.715659 2.996300 5.283282 4.265450 2.130321 4.812454 3.049448 4.306109 1.094645 2.966408 3.887486 5.539697 4.761805 5.933909 6.004256 5.879449 5.147042 1.779666 0.000000 2.513723 4.074848 5.483415 3.374234 5.738305 4.544706 2.153467 4.833847 2.674516 4.055840 1.095061 4.006592 4.178565 6.266764 5.826421 6.137318 6.590368 5.897206 4.756929 1.750309 1.777592 0.000000 0.972546 5.725451 6.553693 4.303898 6.022641 4.528428 3.196682 3.771783 1.916589 2.379528 3.819018 6.049480 6.112583 7.556259 6.788266 6.455096 6.510063 4.471423 2.191251 4.778760 4.216330 3.461606 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0472977 0.9487170 0.6626556</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-9.88880 -9.88656 -9.88413 -9.88367 -9.88352 -9.87380 -0.98320 -0.79479 -0.73578 -0.70388 -0.64049 -0.63385 -0.60857 -0.54714 -0.53537 -0.50448 -0.46979 -0.43765 -0.42378 -0.40574 -0.38317 -0.37718 -0.35979 -0.35926 -0.33864 -0.33391 -0.31497 -0.30793 -0.29841 -0.29745 -0.29396 -0.27311 -0.26441 -0.20595 -0.17767</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.02195 -0.00469 0.04401 0.09079 0.09900 0.10695 0.11554 0.12026 0.14191 0.15156 0.15471 0.16863 0.17515 0.17619 0.18637 0.19473 0.20211 0.20645 0.22208 0.22911 0.23994 0.24946 0.25551 0.26851 0.28817 0.29566 0.30152 0.31036 0.31544 0.33344 0.34631 0.35956 0.36839 0.37376 0.39462 0.39529 0.40538 0.41842 0.41899 0.43499 0.44164 0.45656 0.46644 0.47131 0.49164 0.50212 0.52318 0.54601 0.56273 0.59764 0.60315 0.62794 0.63706 0.68389 0.71835 0.72885 0.74512 0.78010 0.80156 0.81841 0.88931 0.91662 0.94141 0.95616 0.96826 0.98030 0.99601 1.02642 1.07460 1.09219 1.11948 1.13358 1.15859 1.16103 1.18593 1.19920 1.21762 1.26002 1.30241 1.34126 1.41505 1.46192 1.74040 22.31225 22.56257 22.59139 22.61070 22.64493 22.65621 22.70502 22.71467 22.76121 22.86841 41.53431</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="134">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="134">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="134">-18.78406 -9.94923 -9.89432 -9.89150 -9.88901 -9.88880 -9.88656 -9.88413 -9.88367 -9.88352 -9.87380 -0.98320 -0.79479 -0.73578 -0.70388 -0.64049 -0.63385 -0.60857 -0.54714 -0.53537 -0.50448 -0.46979 -0.43765 -0.42378 -0.40574 -0.38317 -0.37718 -0.35979 -0.35926 -0.33864 -0.33391 -0.31497 -0.30793 -0.29841 -0.29745 -0.29396 -0.27311 -0.26441 -0.20595 -0.17767 -0.02195 -0.00469 0.04401 0.09079 0.09900 0.10695 0.11554 0.12026 0.14191 0.15156 0.15471 0.16863 0.17515 0.17619 0.18637 0.19473 0.20211 0.20645 0.22208 0.22911 0.23994 0.24946 0.25551 0.26851 0.28817 0.29566 0.30152 0.31036 0.31544 0.33344 0.34631 0.35956 0.36839 0.37376 0.39462 0.39529 0.40538 0.41842 0.41899 0.43499 0.44164 0.45656 0.46644 0.47131 0.49164 0.50212 0.52318 0.54601 0.56273 0.59764 0.60315 0.62794 0.63706 0.68389 0.71835 0.72885 0.74512 0.78010 0.80156 0.81841 0.88931 0.91662 0.94141 0.95616 0.96826 0.98030 0.99601 1.02642 1.07460 1.09219 1.11948 1.13358 1.15859 1.16103 1.18593 1.19920 1.21762 1.26002 1.30241 1.34126 1.41505 1.46192 1.74040 22.31225 22.56257 22.59139 22.61070 22.64493 22.65621 22.70502 22.71467 22.76121 22.86841 41.53431</array>
                     <matrix cols="134"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="134">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="134">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="134">1.13222 0.85952 0.94474 0.87946 1.01851 1.15330 1.31749 0.24120 0.34859 0.52550 1.17420 0.81418 0.72493 0.62422 0.86440 0.91399 0.92634 0.10785 0.16266 0.24046 1.17428 0.81421 0.72570 0.61593 0.90168 0.84762 0.91954 0.17456 0.06429 0.22473 1.17433 0.81371 0.75449 0.39979 0.92631 0.91604 0.77634 -0.09334 -0.04803 0.20436 1.17421 0.81419 0.72445 0.62535 0.88304 0.89304 0.92652 0.12080 0.14889 0.24614 1.17431 0.81384 0.75418 0.36207 0.90774 0.92919 0.78926 -0.06720 -0.20794 0.20240 1.17425 0.81385 0.74920 0.37964 0.93064 0.90445 0.80640 -0.04159 -0.07018 0.22034 1.17432 0.81404 0.74821 0.53908 0.92231 0.94736 0.77669 0.10101 0.18881 0.24591 1.17435 0.81387 0.77281 0.30137 0.77934 0.96724 0.82814 0.00671 -0.02300 0.19915 1.17428 0.81411 0.74365 0.52704 0.93124 0.90525 0.82011 0.18026 0.07196 0.28800 1.17413 0.81429 0.72340 0.71147 0.94605 0.88467 0.92866 0.23209 0.16698 0.23782 0.51811 0.25354 0.51689 0.24790 0.52037 0.25730 0.51790 0.25988 0.51718 0.25475 0.51823 0.25771 0.52174 0.23355 0.51968 0.26778 0.51543 0.25619 0.51230 0.24989 0.51137 0.23242 0.49325 0.15168</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3062 0.9426 0.0413</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9920</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.3578 -60.1735 -67.3799</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.9766 -0.3607 -0.2441</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.2793 2.4635 -4.7428 5.9766 -0.3607 -0.2441</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">24.9206 15.9113 -0.0850 9.4888 28.1303 0.5616 -1.2851 -1.8481 -0.6847 -0.2758</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1352.0774 -731.7796 -101.6346 91.4170 -4.8798 6.5501 -0.0247 -2.3508 2.2851 -339.5121 -255.3459 -145.9385 -6.3679 -0.0224 -1.9807</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.161129"
                                 y3="-0.053126"
                                 z3="-0.054885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.690696"
                                 y3="-1.433122"
                                 z3="0.110946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.896595"
                                 y3="-0.528739"
                                 z3="-0.295846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.502389"
                                 y3="-0.478156"
                                 z3="0.051737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.47914"
                                 y3="0.916868"
                                 z3="0.119155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.957291"
                                 y3="0.867561"
                                 z3="0.04818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.871668"
                                 y3="-0.807711"
                                 z3="0.029063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.030559"
                                 y3="1.926003"
                                 z3="0.013371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.787619"
                                 y3="0.281176"
                                 z3="-0.016272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.352185"
                                 y3="1.628048"
                                 z3="-0.02304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.369155"
                                 y3="-2.240349"
                                 z3="0.036488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.578227"
                                 y3="-2.31222"
                                 z3="-0.549195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.818651"
                                 y3="-1.822019"
                                 z3="1.143136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.846465"
                                 y3="-0.850195"
                                 z3="0.166308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.024048"
                                 y3="-0.568371"
                                 z3="-1.394112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.811487"
                                 y3="1.13718"
                                 z3="1.154842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.922869"
                                 y3="1.69109"
                                 z3="-0.533165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.364524"
                                 y3="2.969795"
                                 z3="0.00947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.09041"
                                 y3="2.440817"
                                 z3="-0.06061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.695607"
                                 y3="-2.893716"
                                 z3="0.618324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.424115"
                                 y3="-2.649563"
                                 z3="-0.991729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.383852"
                                 y3="-2.300271"
                                 z3="0.4619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.715003"
                                 y3="0.766221"
                                 z3="-0.069565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12O/c1-7-9-4-2-3-8(9)5-6-10(7)11/h5-6,11H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,3,5,2,8,10,7,6,4,9,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:23OCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s6;s1s7;s8s9;s7;s2;s2;s3;s3;s5;s5;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 5.046989 0.000000 6.081142 1.561275 0.000000 3.689632 1.525628 2.419834 0.000000 5.725715 2.478743 1.560857 2.420368 0.000000 4.221335 2.415568 2.414314 1.420529 1.524302 0.000000 2.412069 2.638855 3.792519 1.413207 3.769643 2.480322 0.000000 3.756126 3.748239 3.786230 2.450322 2.650489 1.407246 2.878794 0.000000 1.414135 3.879907 4.761931 2.413576 4.315980 2.807585 1.423621 2.451960 0.000000 2.469745 4.318315 4.772660 2.807335 3.899365 2.432507 2.483251 1.414950 1.415526 0.000000 2.829039 3.165415 4.608327 2.570648 4.978376 3.882215 1.516575 4.395250 2.556557 3.868892 0.000000 5.273457 1.105101 2.232282 2.209601 3.418383 3.294454 2.932562 4.546899 4.282363 4.938610 3.005870 0.000000 5.418712 1.110419 2.214770 2.174779 2.997713 3.028979 3.083472 4.303639 4.332763 4.828781 3.400261 1.778226 0.000000 7.056246 2.233877 1.104161 3.366657 2.234795 3.363327 4.720320 4.721419 5.749455 5.762247 5.399266 2.791839 2.451666 0.000000 6.349442 2.188795 1.106347 2.908158 2.189255 2.900619 4.154433 4.142932 5.076644 5.084831 4.913488 2.417704 3.076076 1.786254 0.000000 6.209058 2.992046 2.210661 3.026233 1.109792 2.176106 4.314581 3.107854 4.822450 4.354827 5.489643 4.040177 3.121332 2.449089 3.074289 0.000000 6.347131 3.419624 2.232633 3.302493 1.105367 2.208995 4.578058 2.952853 4.944061 4.305843 5.848263 4.223127 4.046136 2.792923 2.420047 1.780054 0.000000 4.644612 4.599425 4.329473 3.450965 2.949261 2.184549 3.974683 1.095924 3.443989 2.179089 5.491081 5.448381 5.134312 5.171153 4.643460 3.264656 2.911128 0.000000 2.714079 5.416050 5.808943 3.905846 4.820324 3.431537 3.470779 2.183808 2.181215 1.098627 4.737399 6.024033 5.907751 6.791813 6.082032 5.215878 5.091008 2.512256 0.000000 3.821120 2.843450 4.396900 2.755203 4.984850 4.147811 2.174774 4.911514 3.416890 4.613978 1.104123 2.621366 2.783065 5.001071 4.826278 5.369886 5.953128 5.989602 5.555508 0.000000 3.261346 3.521032 4.863197 3.084679 5.402674 4.372947 2.177069 4.905314 3.110125 4.386512 1.108019 3.053472 3.969636 5.688390 4.927416 6.073508 6.160179 5.981539 5.217557 1.783986 0.000000 2.433287 4.180557 5.620998 3.437837 5.840903 4.622722 2.168359 4.887939 2.692212 4.090378 1.101896 4.089074 4.284138 6.403666 5.974080 6.267996 6.714343 5.960860 4.778812 1.796334 1.776552 0.000000 0.989101 5.838774 6.741020 4.398816 6.198848 4.674875 3.251390 3.921888 1.988194 2.515516 3.814933 6.142078 6.228238 7.735905 6.996454 6.650703 6.718009 4.637297 2.333164 4.794276 4.214989 3.384936 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9915858 0.9091439 0.6373453</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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4095 NPrTT= 20770 LenC2= 3956 LenP2D= 14115.</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= 134 RedAO= T EigKep= 4.26D-04 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23.</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">-462.623436168836</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.699396878768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075960709933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.848702884796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149306006028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.855301638303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006598753507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.864297572422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008995934119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.864590333031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000292760609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.864600368571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010035540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.864603880132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003511561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.864699237693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095357560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.864699134333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000103360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.864699428446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000294114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.864699471787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.864699478822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.864699478926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.864699478947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.864699478956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-462.864699479</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.612971654576e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.278962056178e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.542143241325e+02</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=42214727.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74072 IEndB=       74072 NGot=   939524096 MDV=   898539490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   898539490 LenY=   898521093</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=   9045 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.20469432e-01 3.70864917e-01 1.62421332e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026351972 -0.023839072 -0.000765247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002971604 0.001769524 -0.005838366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018930116 -0.005075709 -0.001901947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001639180 0.004989715 0.001361394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001634359 -0.002545650 -0.004302970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006756287 0.005901071 0.001185624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009568747 -0.015482949 0.002892160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002875218 0.007725065 -0.000316096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018475144 0.021002575 -0.000156010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001127359 0.007724859 0.000072741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005733984 -0.008078543 0.005246357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000932034 -0.008576994 0.000224446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001105493 -0.006599412 0.006810309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006832025 -0.002465282 0.001879785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000147154 -0.000133282 -0.004810704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005346093 0.003938924 0.006704685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004900391 0.007110410 -0.000268149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002048232 0.007086692 -0.000156267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007098260 0.005089349 -0.000446889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005713924 -0.003935358 0.000440910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001828767 -0.006297767 -0.006070476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006500445 0.000767656 -0.001532626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011204857 0.009924177 -0.000252667</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026351972</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007755365</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">-462.875043116196</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.875075088441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031972245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.875071448968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003639473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.875083071035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011622067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.875083258002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.875083288802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.875083292783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.875083292839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.875083292862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.875083292867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-462.875083293</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.604717171510e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.257178448983e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.438531208902e+02</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=42214727.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74072 IEndB=       74072 NGot=   939524096 MDV=   898539490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   898539490 LenY=   898521093</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=   9045 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="134">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="134">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="134">-18.784229 -9.955007 -9.903900 -9.899493 -9.897814 -9.897135 -9.893814 -9.893263 -9.892374 -9.891815 -9.879595 -0.960169 -0.783205 -0.727119 -0.696140 -0.637744 -0.628763 -0.604237 -0.540237 -0.531448 -0.503158 -0.463705 -0.428616 -0.415906 -0.402407 -0.382555 -0.367902 -0.357845 -0.350409 -0.336751 -0.327332 -0.315046 -0.307257 -0.299601 -0.296990 -0.295636 -0.275620 -0.261555 -0.204600 -0.180028 -0.027403 -0.011947 0.037460 0.087236 0.095075 0.102895 0.104345 0.112843 0.137430 0.146451 0.152316 0.159023 0.164222 0.171270 0.178593 0.190111 0.195626 0.200161 0.216618 0.221363 0.229059 0.244864 0.253486 0.264689 0.279956 0.288921 0.298524 0.304561 0.311928 0.318963 0.335613 0.357173 0.358875 0.362935 0.379222 0.383625 0.397757 0.402456 0.413421 0.422332 0.431500 0.446556 0.455109 0.463177 0.479669 0.491403 0.515585 0.532923 0.549438 0.585793 0.593116 0.609913 0.623033 0.657201 0.711123 0.720824 0.740253 0.764853 0.786738 0.809006 0.877843 0.911660 0.935748 0.953268 0.968314 0.976015 0.989492 1.015245 1.068550 1.081338 1.112277 1.132943 1.146398 1.154719 1.172395 1.185824 1.196022 1.253637 1.291425 1.338995 1.404661 1.454543 1.727551 22.305876 22.558663 22.585016 22.601031 22.640213 22.645523 22.686331 22.694090 22.739628 22.834851 41.527246</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="134">29.117084 15.956344 15.954591 15.954965 15.953422 15.955089 15.953940 15.957267 15.957463 15.958429 15.956025 2.575860 1.463802 1.483918 1.518920 1.649234 1.477186 1.512847 1.506316 1.594993 1.364018 1.440186 1.306793 1.108100 1.229153 1.325191 1.001884 1.269960 1.016835 1.211966 1.287130 1.929713 1.364164 1.296787 1.422723 1.374235 1.647502 1.395833 1.188681 1.597306 1.389832 1.626619 1.479234 1.207872 1.169325 1.124323 1.629644 1.118723 1.111536 1.199488 1.013955 1.741889 1.372313 1.199743 1.193447 1.178011 1.421411 1.118739 1.238570 1.140802 1.341628 1.249481 1.171047 1.453253 1.275143 1.229920 1.415938 1.534737 1.412001 1.582337 1.939732 1.374953 2.120750 1.692709 2.150427 1.876062 2.104711 1.516813 1.595886 2.216817 1.822323 1.838428 2.542545 1.678929 2.384437 1.824894 2.013207 2.143662 1.992223 2.245517 1.922323 2.102225 2.631053 2.717257 2.436266 2.650469 2.443284 2.229302 2.740250 2.181514 3.103144 3.109785 3.020353 2.886703 3.044003 2.975870 3.122591 2.588902 2.543346 2.589952 2.663099 2.774883 2.840935 2.772015 2.879024 2.691966 2.687977 2.991670 2.637202 2.684520 2.818272 2.843246 5.049829 57.411599 57.416486 57.408002 57.409942 57.405735 57.395645 57.376806 57.388987 57.395697 57.389953 105.845772</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.604717171510D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT438.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T03:41:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.420533 -0.553240 -0.462537 0.176019 -0.556626 0.342134 0.132998 -0.457724 0.180011 -0.455902 -0.819566 0.228352 0.235206 0.222331 0.222222 0.228076 0.224058 0.244703 0.212550 0.228383 0.237803 0.256210 0.355070</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-9.89713 -9.89381 -9.89326 -9.89237 -9.89182 -9.87960 -0.96017 -0.78320 -0.72712 -0.69614 -0.63774 -0.62876 -0.60424 -0.54024 -0.53145 -0.50316 -0.46371 -0.42862 -0.41591 -0.40241 -0.38256 -0.36790 -0.35784 -0.35041 -0.33675 -0.32733 -0.31505 -0.30726 -0.29960 -0.29699 -0.29564 -0.27562 -0.26156 -0.20460 -0.18003</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.02740 -0.01195 0.03746 0.08724 0.09507 0.10289 0.10434 0.11284 0.13743 0.14645 0.15232 0.15902 0.16422 0.17127 0.17859 0.19011 0.19563 0.20016 0.21662 0.22136 0.22906 0.24486 0.25349 0.26469 0.27996 0.28892 0.29852 0.30456 0.31193 0.31896 0.33561 0.35717 0.35887 0.36294 0.37922 0.38362 0.39776 0.40246 0.41342 0.42233 0.43150 0.44656 0.45511 0.46318 0.47967 0.49140 0.51558 0.53292 0.54944 0.58579 0.59312 0.60991 0.62303 0.65720 0.71112 0.72082 0.74025 0.76485 0.78674 0.80901 0.87784 0.91166 0.93575 0.95327 0.96831 0.97601 0.98949 1.01524 1.06855 1.08134 1.11228 1.13294 1.14640 1.15472 1.17239 1.18582 1.19602 1.25364 1.29142 1.33899 1.40466 1.45454 1.72755 22.30588 22.55866 22.58502 22.60103 22.64021 22.64552 22.68633 22.69409 22.73963 22.83485 41.52725</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="134">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="134">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="134">-18.78423 -9.95501 -9.90390 -9.89949 -9.89781 -9.89713 -9.89381 -9.89326 -9.89237 -9.89182 -9.87960 -0.96017 -0.78320 -0.72712 -0.69614 -0.63774 -0.62876 -0.60424 -0.54024 -0.53145 -0.50316 -0.46371 -0.42862 -0.41591 -0.40241 -0.38256 -0.36790 -0.35784 -0.35041 -0.33675 -0.32733 -0.31505 -0.30726 -0.29960 -0.29699 -0.29564 -0.27562 -0.26156 -0.20460 -0.18003 -0.02740 -0.01195 0.03746 0.08724 0.09507 0.10289 0.10434 0.11284 0.13743 0.14645 0.15232 0.15902 0.16422 0.17127 0.17859 0.19011 0.19563 0.20016 0.21662 0.22136 0.22906 0.24486 0.25349 0.26469 0.27996 0.28892 0.29852 0.30456 0.31193 0.31896 0.33561 0.35717 0.35887 0.36294 0.37922 0.38362 0.39776 0.40246 0.41342 0.42233 0.43150 0.44656 0.45511 0.46318 0.47967 0.49140 0.51558 0.53292 0.54944 0.58579 0.59312 0.60991 0.62303 0.65720 0.71112 0.72082 0.74025 0.76485 0.78674 0.80901 0.87784 0.91166 0.93575 0.95327 0.96831 0.97601 0.98949 1.01524 1.06855 1.08134 1.11228 1.13294 1.14640 1.15472 1.17239 1.18582 1.19602 1.25364 1.29142 1.33899 1.40466 1.45454 1.72755 22.30588 22.55866 22.58502 22.60103 22.64021 22.64552 22.68633 22.69409 22.73963 22.83485 41.52725</array>
                        <matrix cols="134"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                     <module cmlx:templateRef="l601.grossorbpop">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.446318 -0.546825 -0.448633 0.168125 -0.544527 0.318180 0.143977 -0.431805 0.159497 -0.411477 -0.806463 0.224339 0.225095 0.216238 0.220140 0.220795 0.221532 0.237122 0.211824 0.222699 0.234593 0.259657 0.352237</array>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.29418759e-01 3.60044726e-01 1.11981612e-02</array>
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               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3289 0.9151 0.0285</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9729</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.0061 -60.0809 -68.1742</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.9468 -0.4239 -0.2040</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4143 2.3395 -5.7538 5.9468 -0.4239 -0.2040</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">28.2535 14.3646 -0.6247 8.8857 28.0561 0.8012 -1.4861 -2.1631 -1.0759 0.0024</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1376.7812 -747.9198 -103.0295 98.6854 -7.4341 9.9679 -0.2247 -4.1519 2.2887 -353.6989 -267.9306 -151.0399 -5.6550 -1.9209 -0.3967</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">-462.8750833</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.893E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.896E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.5384804,1.7393584,-4.2778388,4.4213313,-0.315134,-0.1516709</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1294188 0.3600447 0.0111982</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.16112888"
                        y3="-0.053126"
                        z3="-0.05488488">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000759950 -0.000075837 -0.000148798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000069289 0.000050353 0.000198454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000120431 -0.000052433 -0.000063056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010498 -0.000381212 -0.000014322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000189165 0.000082931 0.000087270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000031570 0.000391303 -0.000000266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000043862 0.000097737 -0.000047939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000430905 0.000106011 -0.000005288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000880116 -0.000012238 0.000121824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000472120 -0.000121285 -0.000072136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000061726 0.000148060 -0.000074204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013029 0.000070653 -0.000077551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000037513 0.000042809 -0.000103069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003612 0.000006267 -0.000085247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000066760 -0.000059708 0.000123634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000039848 -0.000038970 -0.000048230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000052910 -0.000047248 -0.000001196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000013726 -0.000051096 0.000030832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000132546 0.000026209 -0.000000318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000151653 -0.000005081 -0.000006422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000204 0.000017567 0.000051369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000086899 -0.000101737 0.000044615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000178982 -0.000093054 0.000090042</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.69069639"
                        y3="-1.43312232"
                        z3="0.11094601"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.89659516"
                        y3="-0.52873906"
                        z3="-0.29584596"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.50238894"
                        y3="-0.47815614"
                        z3="0.05173652"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.47914048"
                        y3="0.91686769"
                        z3="0.11915541"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.95729064"
                        y3="0.86756136"
                        z3="0.04817973"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.87166844"
                        y3="-0.80771127"
                        z3="0.0290627"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.03055934"
                        y3="1.92600296"
                        z3="0.01337066"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.78761932"
                        y3="0.28117553"
                        z3="-0.01627188"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.35218464"
                        y3="1.62804819"
                        z3="-0.02303958"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.36915504"
                        y3="-2.24034906"
                        z3="0.03648814"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.57822716"
                        y3="-2.31222001"
                        z3="-0.54919547"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.81865093"
                        y3="-1.82201856"
                        z3="1.14313633"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.84646462"
                        y3="-0.85019457"
                        z3="0.16630761"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.02404794"
                        y3="-0.56837067"
                        z3="-1.39411225"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.81148669"
                        y3="1.13717957"
                        z3="1.15484204"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.92286886"
                        y3="1.69108952"
                        z3="-0.5331655"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.36452433"
                        y3="2.96979455"
                        z3="0.00947008"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.0904095"
                        y3="2.44081701"
                        z3="-0.0606097"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.69560653"
                        y3="-2.89371562"
                        z3="0.61832377"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.42411474"
                        y3="-2.64956273"
                        z3="-0.99172905"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.3838516"
                        y3="-2.30027112"
                        z3="0.4618999"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.71500277"
                        y3="0.76622075"
                        z3="-0.06956465"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1064</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12O/c1-7-9-4-2-3-8(9)5-6-10(7)11/h5-6,11H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,3,5,2,8,10,7,6,4,9,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:23OCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s6;s1s7;s8s9;s7;s2;s2;s3;s3;s5;s5;s8;s10;s11;s11;s11;s1;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000088475</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.16113"
                        y3="-0.05313"
                        z3="-0.05489"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.6907"
                        y3="-1.43312"
                        z3="0.11095"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.8966"
                        y3="-0.52874"
                        z3="-0.29585"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.50239"
                        y3="-0.47816"
                        z3="0.05174"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.47914"
                        y3="0.91687"
                        z3="0.11916"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.95729"
                        y3="0.86756"
                        z3="0.04818"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.87167"
                        y3="-0.80771"
                        z3="0.02906"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.03056"
                        y3="1.9260"
                        z3="0.01337"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.78762"
                        y3="0.28118"
                        z3="-0.01627"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.35219"
                        y3="1.62805"
                        z3="-0.02304"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.36916"
                        y3="-2.24035"
                        z3="0.03649"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.57823"
                        y3="-2.31222"
                        z3="-0.5492"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.81865"
                        y3="-1.82202"
                        z3="1.14314"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.84647"
                        y3="-0.8502"
                        z3="0.16631"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.02405"
                        y3="-0.56837"
                        z3="-1.39411"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.81149"
                        y3="1.13718"
                        z3="1.15484"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.92287"
                        y3="1.69109"
                        z3="-0.53317"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.36452"
                        y3="2.9698"
                        z3="0.00947"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.09041"
                        y3="2.44082"
                        z3="-0.06061"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.69561"
                        y3="-2.89372"
                        z3="0.61832"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.42412"
                        y3="-2.64956"
                        z3="-0.99173"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.38385"
                        y3="-2.30027"
                        z3="0.4619"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.7150"
                        y3="0.76622"
                        z3="-0.06957"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <formula concise="C 10 H 12 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1064</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/C10H12O/c1-7-9-4-2-3-8(9)5-6-10(7)11/h5-6,11H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,3,5,2,8,10,7,6,4,9,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:23OCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s6;s1s7;s8s9;s7;s2;s2;s3;s3;s5;s5;s8;s10;s11;s11;s11;s1;/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-2018.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=000088475-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000088475</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000870 0.000191 0.106401 0.021763</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.572747e-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">589.9785351579</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.161129"
                                 y3="-0.053126"
                                 z3="-0.054885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.690696"
                                 y3="-1.433122"
                                 z3="0.110946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.896595"
                                 y3="-0.528739"
                                 z3="-0.295846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.502389"
                                 y3="-0.478156"
                                 z3="0.051737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.47914"
                                 y3="0.916868"
                                 z3="0.119155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.957291"
                                 y3="0.867561"
                                 z3="0.04818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.871668"
                                 y3="-0.807711"
                                 z3="0.029063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.030559"
                                 y3="1.926003"
                                 z3="0.013371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.787619"
                                 y3="0.281176"
                                 z3="-0.016272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.352185"
                                 y3="1.628048"
                                 z3="-0.02304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.369155"
                                 y3="-2.240349"
                                 z3="0.036488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.578227"
                                 y3="-2.31222"
                                 z3="-0.549195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.818651"
                                 y3="-1.822019"
                                 z3="1.143136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.846465"
                                 y3="-0.850195"
                                 z3="0.166308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.024048"
                                 y3="-0.568371"
                                 z3="-1.394112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.811487"
                                 y3="1.13718"
                                 z3="1.154842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.922869"
                                 y3="1.69109"
                                 z3="-0.533165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.364524"
                                 y3="2.969795"
                                 z3="0.00947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.09041"
                                 y3="2.440817"
                                 z3="-0.06061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.695607"
                                 y3="-2.893716"
                                 z3="0.618324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.424115"
                                 y3="-2.649563"
                                 z3="-0.991729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.383852"
                                 y3="-2.300271"
                                 z3="0.4619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.715003"
                                 y3="0.766221"
                                 z3="-0.069565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12O/c1-7-9-4-2-3-8(9)5-6-10(7)11/h5-6,11H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,3,5,2,8,10,7,6,4,9,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:23OCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s6;s1s7;s8s9;s7;s2;s2;s3;s3;s5;s5;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 5.046989 0.000000 6.081142 1.561275 0.000000 3.689632 1.525628 2.419834 0.000000 5.725715 2.478742 1.560857 2.420368 0.000000 4.221335 2.415567 2.414313 1.420529 1.524301 0.000000 2.412069 2.638854 3.792519 1.413207 3.769642 2.480321 0.000000 3.756126 3.748239 3.786230 2.450322 2.650489 1.407247 2.878794 0.000000 1.414135 3.879907 4.761931 2.413576 4.315979 2.807585 1.423621 2.451960 0.000000 2.469745 4.318314 4.772660 2.807335 3.899365 2.432507 2.483251 1.414950 1.415526 0.000000 2.829039 3.165414 4.608327 2.570648 4.978376 3.882215 1.516575 4.395250 2.556557 3.868892 0.000000 5.273456 1.105101 2.232282 2.209601 3.418383 3.294454 2.932561 4.546899 4.282363 4.938610 3.005869 0.000000 5.418713 1.110419 2.214770 2.174779 2.997713 3.028978 3.083471 4.303639 4.332763 4.828781 3.400261 1.778225 0.000000 7.056247 2.233878 1.104162 3.366658 2.234796 3.363327 4.720320 4.721420 5.749455 5.762248 5.399266 2.791839 2.451666 0.000000 6.349443 2.188795 1.106347 2.908158 2.189255 2.900619 4.154433 4.142932 5.076644 5.084831 4.913487 2.417704 3.076076 1.786254 0.000000 6.209059 2.992047 2.210662 3.026233 1.109793 2.176106 4.314581 3.107854 4.822450 4.354827 5.489643 4.040177 3.121333 2.449089 3.074289 0.000000 6.347131 3.419624 2.232633 3.302493 1.105367 2.208995 4.578058 2.952853 4.944060 4.305844 5.848264 4.223128 4.046136 2.792923 2.420048 1.780053 0.000000 4.644612 4.599425 4.329474 3.450965 2.949261 2.184550 3.974683 1.095924 3.443988 2.179090 5.491081 5.448382 5.134313 5.171154 4.643461 3.264657 2.911128 0.000000 2.714079 5.416050 5.808943 3.905846 4.820324 3.431538 3.470779 2.183808 2.181215 1.098627 4.737399 6.024033 5.907752 6.791814 6.082033 5.215878 5.091008 2.512256 0.000000 3.821120 2.843450 4.396901 2.755203 4.984851 4.147812 2.174774 4.911515 3.416891 4.613978 1.104123 2.621366 2.783066 5.001071 4.826278 5.369887 5.953129 5.989603 5.555508 0.000000 3.261346 3.521032 4.863197 3.084679 5.402675 4.372947 2.177070 4.905314 3.110126 4.386512 1.108019 3.053472 3.969636 5.688391 4.927416 6.073509 6.160180 5.981539 5.217557 1.783986 0.000000 2.433287 4.180557 5.620999 3.437837 5.840903 4.622722 2.168360 4.887939 2.692213 4.090378 1.101897 4.089074 4.284138 6.403667 5.974081 6.267997 6.714343 5.960861 4.778812 1.796334 1.776552 0.000000 0.989101 5.838773 6.741020 4.398816 6.198848 4.674876 3.251391 3.921888 1.988195 2.515516 3.814933 6.142078 6.228239 7.735906 6.996454 6.650703 6.718010 4.637297 2.333164 4.794276 4.214989 3.384936 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.15852"
                                 y3="-0.038751"
                                 z3="0.063937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.674233"
                                 y3="1.404989"
                                 z3="-0.115523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.893138"
                                 y3="0.516233"
                                 z3="0.286927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.498758"
                                 y3="0.434451"
                                 z3="-0.053447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.49345"
                                 y3="-0.934433"
                                 z3="-0.127912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.971307"
                                 y3="-0.905175"
                                 z3="-0.052294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.879434"
                                 y3="0.745909"
                                 z3="-0.026363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.058668"
                                 y3="-1.975726"
                                 z3="-0.015489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.780861"
                                 y3="-0.35495"
                                 z3="0.020912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.327753"
                                 y3="-1.69599"
                                 z3="0.025334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.395717"
                                 y3="2.171892"
                                 z3="-0.031189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.552231"
                                 y3="2.282056"
                                 z3="0.545627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.793935"
                                 y3="1.796281"
                                 z3="-1.147798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.837296"
                                 y3="0.850475"
                                 z3="-0.177853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.023393"
                                 y3="0.556742"
                                 z3="1.384833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.825516"
                                 y3="-1.14961"
                                 z3="-1.164768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.949289"
                                 y3="-1.70323"
                                 z3="0.522471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.406326"
                                 y3="-3.015043"
                                 z3="-0.013395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.055121"
                                 y3="-2.518415"
                                 z3="0.064518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.732579"
                                 y3="2.834473"
                                 z3="-0.614562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.452926"
                                 y3="2.579605"
                                 z3="0.997502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.4124"
                                 y3="2.218786"
                                 z3="-0.453482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.701536"
                                 y3="-0.865314"
                                 z3="0.079667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12O/c1-7-9-4-2-3-8(9)5-6-10(7)11/h5-6,11H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,3,5,2,8,10,7,6,4,9,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:23OCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s6;s1s7;s8s9;s7;s2;s2;s3;s3;s5;s5;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9915859 0.9091439 0.6373454</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= 4095 NPrTT= 20770 LenC2= 3956 LenP2D= 14115.</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= 134 RedAO= T EigKep= 4.26D-04 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23.</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">-462.655937228959</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.722429844553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066492615594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.859887076956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137457232403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.866420939001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006533862045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.874536925257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008115986256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.874947746246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000410820990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.874960290620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012544374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.874964367432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004076812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.875082717742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118350310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.875082584998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000132744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.875082889467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000304470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.875082926211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.875082934125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.875082934254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.875082934272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.875082934269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-462.875082934</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.604717418668e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.257178509026e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.438531490670e+02</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=42214951.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74296 IEndB=       74296 NGot=   402653184 MDV=   361668354</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   361668354 LenY=   361649957</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=   9045 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 402652816 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=42147478.</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= 9045 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 2.40D+02 9.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 6.57D+01 1.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 1.81D-01 4.91D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 4.41D-05 5.88D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 4.21D-09 6.73D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 1.95D-13 4.37D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 2.85D-16 2.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 319 with 72 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 106.96 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">138.399 -1.050 120.725 1.912 -0.027 61.741</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">247.542 3.049 228.733 6.179 -0.746 99.939</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">PT737.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T03:44:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.78423 -9.95501 -9.90390 -9.89949 -9.89781 -9.89713 -9.89381 -9.89326 -9.89237 -9.89182 -9.87959 -0.96017 -0.78320 -0.72712 -0.69614 -0.63774 -0.62876 -0.60424 -0.54024 -0.53145 -0.50316 -0.46370 -0.42862 -0.41591 -0.40241 -0.38256 -0.36790 -0.35784 -0.35041 -0.33675 -0.32733 -0.31505 -0.30726 -0.29960 -0.29699 -0.29564 -0.27562 -0.26155 -0.20460 -0.18003</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.02740 -0.01195 0.03746 0.08724 0.09507 0.10290 0.10434 0.11284 0.13743 0.14645 0.15232 0.15902 0.16422 0.17127 0.17859 0.19011 0.19563 0.20016 0.21662 0.22136 0.22906 0.24487 0.25349 0.26469 0.27996 0.28893 0.29853 0.30456 0.31194 0.31896 0.33562 0.35718 0.35888 0.36293 0.37922 0.38363 0.39776 0.40246 0.41343 0.42233 0.43154 0.44655 0.45511 0.46317 0.47967 0.49140 0.51558 0.53292 0.54944 0.58579 0.59312 0.60992 0.62303 0.65720 0.71112 0.72082 0.74025 0.76484 0.78674 0.80901 0.87784 0.91166 0.93575 0.95327 0.96831 0.97601 0.98949 1.01524 1.06855 1.08134 1.11228 1.13294 1.14640 1.15472 1.17239 1.18583 1.19602 1.25364 1.29142 1.33900 1.40466 1.45454 1.72755 22.30588 22.55866 22.58502 22.60103 22.64021 22.64552 22.68633 22.69409 22.73963 22.83485 41.52725</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.446320 -0.546814 -0.448654 0.168143 -0.544502 0.318162 0.143974 -0.431815 0.159520 -0.411492 -0.806466 0.224340 0.225099 0.216242 0.220142 0.220787 0.221525 0.237117 0.211822 0.222702 0.234595 0.259658 0.352235</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.094085 -0.097375 -0.012270 0.168143 -0.102190 0.318162 0.143974 -0.194698 0.159520 -0.199671 -0.089511</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.34092018e-01 -3.58330862e-01 -1.18518799e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.38399189e+02 -1.05042801e+00 1.20725409e+02 1.91155162e+00 -2.74596301e-02 6.17411298e+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">-13.6154 -4.2404 -0.0007 -0.0005 -0.0003 9.5545 43.1088 113.6862 146.7541</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">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="63">42.3144 113.6751 146.7464 172.3803 247.5097 262.7095 313.2344 326.6965 347.9941 438.4051 473.8432 490.0833 549.4348 578.5903 585.4479 665.1418 709.4261 741.8965 791.2504 837.2910 870.3648 882.2720 913.1487 919.7358 983.2843 1016.4516 1029.8556 1048.9538 1055.1734 1126.9173 1151.6669 1154.9409 1174.5358 1210.0430 1227.4610 1241.6836 1259.7575 1283.4502 1289.5492 1317.0281 1392.1568 1398.1076 1434.8403 1459.7596 1463.8130 1468.4949 1478.1131 1481.5615 1491.2165 1609.0370 1618.9987 2962.3930 2965.8536 2975.6853 3000.3055 3037.4603 3041.0125 3057.3586 3073.1401 3102.9478 3104.8040 3138.9826 3584.2749</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">1.0391 3.4810 2.4066 2.3025 2.3408 2.8256 3.9750 2.1946 1.4413 6.0632 3.8279 3.0330 3.7055 3.6171 3.0438 2.5200 3.1433 5.5904 1.4831 2.1430 2.7826 1.5101 1.6901 1.6643 3.4266 2.2558 1.5058 1.6539 1.6671 1.2147 1.3287 1.7764 1.4456 1.2727 2.3619 1.5854 2.7626 1.6152 1.6771 1.4846 4.9644 1.2518 2.6856 1.0868 1.0971 1.0887 1.1941 1.2513 2.4615 8.0023 7.0201 1.0669 1.0658 1.0411 1.0646 1.0954 1.0921 1.0924 1.1041 1.0986 1.0884 1.0958 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0011 0.0265 0.0305 0.0403 0.0845 0.1149 0.2298 0.1380 0.1028 0.6866 0.5064 0.4292 0.6591 0.7134 0.6147 0.6569 0.9321 1.8129 0.5471 0.8852 1.2420 0.6926 0.8303 0.8295 1.9520 1.3732 0.9409 1.0722 1.0936 0.9089 1.0383 1.3961 1.1750 1.0980 2.0966 1.4401 2.5831 1.5676 1.6432 1.5173 5.6688 1.4417 3.2575 1.3644 1.3851 1.3833 1.5371 1.6183 3.2249 12.2067 10.8415 5.5166 5.5234 5.4315 5.6465 5.9546 5.9504 6.0161 6.1435 6.2322 6.1816 6.3612 8.0681</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.4231 0.6180 0.6152 0.9117 21.9520 0.6903 10.3796 20.8698 102.5935 4.5387 0.7103 0.0778 2.5800 4.0175 2.1954 2.4336 3.7873 9.0370 49.7320 9.3884 4.9572 1.0405 0.9692 1.6119 27.9734 2.5530 5.0167 57.7021 55.1616 0.6448 52.4438 10.5374 11.7507 3.7591 1.6924 48.9022 52.8405 0.3392 2.6230 4.2337 33.8813 15.3915 7.5214 10.8766 6.7276 6.9135 7.7378 4.1533 50.3566 8.7515 13.8077 34.3412 47.4796 27.0639 35.3869 27.9534 45.2423 22.9365 56.6053 4.3975 23.3616 21.1435 28.5371</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.25" size="3">0.000118873 -0.000043189 -0.000057298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000014970 -0.000372276 -0.000026357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000203818 0.000060421 0.000098255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000029402 0.000442301 0.000004646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000055779 0.000083070 -0.000049897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000454678 0.000116327 -0.000003076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000870086 -0.000026010 0.000121149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000444116 -0.000123323 -0.000070416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000047349 0.000136565 -0.000070480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000018878 0.000074030 -0.000075511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000037315 0.000043397 -0.000104179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000005841 0.000001672 -0.000087164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000068673 -0.000060560 0.000122934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000043367 -0.000047308 -0.000049977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000052908 -0.000047184 -0.000001417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000015817 -0.000054765 0.000031245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000130795 0.000031422 -0.000000325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000145888 -0.000006462 -0.000011133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000003803 0.000018140 0.000052050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000088611 -0.000096429 0.000043241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000192853 -0.000091985 0.000088736</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.690696"
                        y3="-1.433122"
                        z3="0.110946"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.896595"
                        y3="-0.528739"
                        z3="-0.295846"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.502389"
                        y3="-0.478156"
                        z3="0.051737"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.47914"
                        y3="0.916868"
                        z3="0.119155"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.957291"
                        y3="0.867561"
                        z3="0.04818"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.871668"
                        y3="-0.807711"
                        z3="0.029063"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.030559"
                        y3="1.926003"
                        z3="0.013371"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.787619"
                        y3="0.281176"
                        z3="-0.016272"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.352185"
                        y3="1.628048"
                        z3="-0.02304"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.369155"
                        y3="-2.240349"
                        z3="0.036488"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.578227"
                        y3="-2.31222"
                        z3="-0.549195"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.818651"
                        y3="-1.822019"
                        z3="1.143136"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.846465"
                        y3="-0.850195"
                        z3="0.166308"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.024048"
                        y3="-0.568371"
                        z3="-1.394112"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.811487"
                        y3="1.13718"
                        z3="1.154842"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.922869"
                        y3="1.69109"
                        z3="-0.533165"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.364524"
                        y3="2.969795"
                        z3="0.00947"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.09041"
                        y3="2.440817"
                        z3="-0.06061"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.695607"
                        y3="-2.893716"
                        z3="0.618324"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.424115"
                        y3="-2.649563"
                        z3="-0.991729"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.383852"
                        y3="-2.300271"
                        z3="0.4619"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.715003"
                        y3="0.766221"
                        z3="-0.069565"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1064</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12O/c1-7-9-4-2-3-8(9)5-6-10(7)11/h5-6,11H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,3,5,2,8,10,7,6,4,9,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:23OCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s6;s1s7;s8s9;s7;s2;s2;s3;s3;s5;s5;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
