<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250171</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.18941"
                        y3="-2.99643"
                        z3="0.00075"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.41245"
                        y3="0.89431"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.09301"
                        y3="0.63889"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.23495"
                        y3="-0.38145"
                        z3="-0.00081"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.78799"
                        y3="1.68218"
                        z3="1.26999"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.78795"
                        y3="1.68377"
                        z3="-1.26904"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.62157"
                        y3="-0.6628"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.97906"
                        y3="1.72973"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.72012"
                        y3="-1.61196"
                        z3="-0.00071"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.25917"
                        y3="-1.86647"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.01292"
                        y3="-0.8624"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3597"
                        y3="1.52527"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.88252"
                        y3="0.22661"
                        z3="0.00006"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.31598"
                        y3="-0.22026"
                        z3="-0.00142"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.27142"
                        y3="2.64741"
                        z3="1.3154"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.86258"
                        y3="1.88877"
                        z3="1.31652"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.51622"
                        y3="1.12496"
                        z3="2.17542"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.2716"
                        y3="2.64919"
                        z3="-1.3131"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.51592"
                        y3="1.1278"
                        z3="-2.17516"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.86257"
                        y3="1.8902"
                        z3="-1.31548"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.58883"
                        y3="2.74629"
                        z3="-0.00021"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.33817"
                        y3="-2.5120"
                        z3="-0.00124"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.39809"
                        y3="-1.88745"
                        z3="0.00026"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.03437"
                        y3="2.3814"
                        z3="-0.00014"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.9592"
                        y3="0.06893"
                        z3="0.00011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
               </bondArray>
               <formula concise="C12H12O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</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/C12H12O/c1-12(2)8-7-11(13)9-5-3-4-6-10(9)12/h3-8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,13,12,11,8,9,4,7,3,10,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25O1CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s1s7s9;s7;s8;s11s12;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;/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-22848.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=000250171.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250171</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 3 4 5 6 7 8 9 14 15 16 17 18 19 20 10 11 12 21 10 22 13 23 13 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2157 1.527 1.5179 1.541 1.541 1.4049 1.4054 1.3339 1.093 1.0957 1.0953 1.0973 1.0957 1.0973 1.0953 1.4915 1.4056 1.3957 1.0889 1.483 1.0918 1.3936 1.095 1.4 1.09 1.0882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">3 3 3 4 4 5 2 2 7 2 2 9 2 2 2 15 15 16 2 2 2 18 18 19 3 3 10 3 3 12 4 4 10 1 1 7 7 7 13 8 8 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">4 5 6 5 6 6 7 8 8 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 10 11 11 12 21 21 10 22 22 7 9 9 13 23 23 13 24 24 12 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">113.1808 109.0142 109.0209 107.3424 107.3446 110.94 121.7294 119.4559 118.8147 124.4862 114.3298 121.184 111.6939 111.7492 111.1029 107.1352 107.2402 107.6807 111.6952 111.1027 111.7499 107.2406 107.133 107.6806 121.7066 120.2638 118.0296 120.6616 119.9139 119.4245 122.586 122.8197 114.5943 122.1539 121.5351 116.3111 120.4442 118.7577 120.7981 120.3526 119.8162 119.8312 119.4631 120.2762 120.2607</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">4 4 5 5 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 2 2 14 14 3 3 11 11 3 3 10 10 3 3 21 21 4 4 22 22 7 7 23 23 8 8 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">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 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">7 8 7 8 7 8 9 14 9 14 9 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 11 10 11 12 21 12 21 10 22 10 22 1 9 1 9 13 23 13 23 13 24 13 24 1 7 1 7 12 25 12 25 11 25 11 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-0.0399 179.9652 119.3357 -60.6591 -119.4229 60.5823 0.0393 -179.9639 -120.2929 59.7039 120.3812 -59.6219 60.1024 -179.8911 -59.5958 -176.9555 -56.949 63.3463 -59.9615 60.045 -179.6597 -60.1143 59.5851 179.8806 176.9383 -63.3623 56.9333 59.9456 179.645 -60.0595 0.0049 -179.9953 179.9997 -0.0004 179.9962 -0.0044 0.0012 -179.9994 -0.0016 179.9968 -179.9982 0.0002 -179.9733 0.0341 0.0269 -179.9658 -0.0004 179.9986 179.9995 -0.0015 -0.0012 179.999 179.9994 -0.0004 179.971 -0.0363 -0.0275 179.9652 0.0004 -179.9998 -179.9986 0.0013 0.0004 -179.9994 -179.9998 0.0004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">147</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5253 NPrTT= 26874 LenC2= 5043 LenP2D= 17889.</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= 154 RedAO= T EigKep= 3.77D-04 NBF= 154</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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 147</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="69">0.00230 0.00231 0.00565 0.00934 0.01250 0.01306 0.01593 0.01677 0.01802 0.02068 0.02075 0.02093 0.02117 0.02121 0.02141 0.02169 0.05202 0.05355 0.05457 0.05461 0.05535 0.05543 0.07279 0.13475 0.14465 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16023 0.16108 0.17364 0.22003 0.22059 0.22606 0.23967 0.24629 0.25022 0.27381 0.28431 0.29267 0.29979 0.31235 0.33330 0.33978 0.34016 0.34161 0.34197 0.34212 0.34238 0.34273 0.34472 0.34620 0.34818 0.34955 0.35039 0.40338 0.41431 0.44364 0.45754 0.45806 0.46733 0.57285 0.77704</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.01221647D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00113754 0.00000118 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000115 0.00000027 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="137">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="137">2.40870 2.90365 2.86610 2.95971 2.95966 2.69483 2.68167 2.57529 2.07939 2.08693 2.08979 2.08576 2.08693 2.08576 2.08979 2.83023 2.68578 2.66372 2.07096 2.79256 2.07096 2.65487 2.06959 2.67954 2.07090 2.06967 1.96269 1.92239 1.92248 1.87716 1.87720 1.90009 2.12983 2.09165 2.06170 2.18782 2.00722 2.08815 1.93271 1.92502 1.93593 1.88440 1.89081 1.89356 1.93275 1.93594 1.92501 1.89080 1.88438 1.89355 2.12000 2.10168 2.06150 2.11678 2.08986 2.07655 2.12883 2.12583 2.02852 2.13029 2.11569 2.03721 2.10599 2.05142 2.12578 2.09797 2.09021 2.09500 2.08225 2.10252 2.09841 0.00000 -3.14154 2.09346 -1.04807 -2.09358 1.04806 -0.00001 3.14154 -2.11949 1.02206 2.11962 -1.02202 1.07193 -3.12642 -1.02806 -3.06678 -0.98194 1.11641 -1.03768 1.04716 -3.13767 -1.07189 1.02812 3.12646 3.06673 -1.11644 0.98190 1.03766 3.13767 -1.04717 0.00016 -3.14150 -3.14149 0.00003 3.14152 -0.00006 -0.00002 3.14159 -0.00014 3.14151 3.14149 -0.00003 -3.14111 -0.00030 0.00055 3.14137 -0.00002 -3.14159 3.14150 -0.00006 0.00000 -3.14159 3.14158 -0.00001 3.14111 0.00029 -0.00054 -3.14137 0.00000 -3.14157 3.14156 -0.00001 0.00001 3.14159 -3.14159 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="137">-0.00005 -0.00012 -0.00008 -0.00004 -0.00003 0.00004 -0.00009 -0.00005 -0.00008 -0.00005 -0.00010 -0.00001 -0.00005 -0.00001 -0.00010 -0.00014 -0.00004 -0.00007 -0.00004 -0.00009 -0.00004 -0.00009 0.00000 -0.00008 -0.00002 -0.00003 0.00009 -0.00005 -0.00005 -0.00001 -0.00001 0.00004 -0.00004 -0.00002 0.00006 -0.00008 0.00002 0.00006 0.00003 0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00003 -0.00004 0.00003 -0.00002 0.00000 0.00000 -0.00005 -0.00006 0.00011 -0.00006 0.00004 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00008 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00007 -0.00004 -0.00005 0.00000 0.00003 0.00003 0.00000 0.00003 0.00002 0.00007 0.00005 0.00004 0.00000 -0.00003 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="137">0.00028 -0.00010 -0.00016 0.00014 0.00014 0.00000 -0.00003 0.00004 -0.00002 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00024 -0.00002 -0.00005 -0.00002 -0.00028 -0.00006 -0.00006 0.00000 -0.00004 -0.00002 -0.00002 0.00004 0.00003 0.00003 0.00002 0.00002 -0.00015 -0.00003 0.00006 -0.00003 -0.00001 0.00014 -0.00013 -0.00011 -0.00005 0.00000 0.00006 0.00006 0.00005 -0.00011 0.00000 -0.00005 0.00006 0.00006 0.00005 -0.00008 0.00001 0.00007 0.00001 0.00002 -0.00003 -0.00010 -0.00012 0.00021 -0.00011 -0.00007 0.00019 -0.00001 -0.00009 0.00010 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00009 0.00009 -0.00006 -0.00007 -0.00001 -0.00001 -0.00009 -0.00009 0.00006 0.00007 -0.00011 -0.00014 -0.00011 -0.00002 -0.00005 -0.00002 -0.00006 -0.00009 -0.00006 0.00011 0.00011 0.00014 0.00003 0.00003 0.00005 0.00007 0.00007 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="137">-0.00019 -0.00037 -0.00021 -0.00019 -0.00017 0.00013 -0.00015 -0.00007 -0.00021 -0.00009 -0.00024 0.00002 -0.00008 0.00002 -0.00024 -0.00019 -0.00005 -0.00010 -0.00008 -0.00001 -0.00007 -0.00013 0.00000 -0.00014 -0.00005 -0.00005 0.00069 -0.00048 -0.00059 0.00025 0.00018 -0.00003 -0.00031 -0.00003 0.00034 -0.00054 0.00003 0.00051 0.00030 0.00027 -0.00036 0.00019 -0.00033 -0.00007 0.00027 -0.00036 0.00029 -0.00033 0.00020 -0.00007 -0.00017 -0.00023 0.00040 -0.00032 0.00021 0.00012 0.00006 0.00009 -0.00015 -0.00005 -0.00022 0.00027 -0.00002 0.00010 -0.00008 0.00015 0.00002 -0.00017 0.00008 -0.00004 -0.00005 -0.00047 -0.00063 -0.00004 -0.00019 -0.00075 -0.00091 0.00045 0.00054 0.00045 0.00054 0.00027 0.00035 -0.00298 -0.00238 -0.00253 -0.00227 -0.00167 -0.00181 -0.00194 -0.00134 -0.00148 0.00291 0.00243 0.00230 0.00230 0.00183 0.00169 0.00193 0.00146 0.00132 -0.00044 -0.00023 -0.00029 -0.00007 0.00020 0.00012 0.00005 -0.00003 0.00052 0.00021 0.00043 0.00012 -0.00193 0.00138 -0.00214 0.00117 0.00006 -0.00005 0.00026 0.00016 -0.00001 -0.00003 0.00007 0.00004 0.00186 -0.00143 0.00215 -0.00113 -0.00002 -0.00005 0.00009 0.00006 -0.00001 0.00002 0.00002 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="137">0.00009 -0.00047 -0.00037 -0.00005 -0.00004 0.00014 -0.00018 -0.00003 -0.00022 -0.00014 -0.00029 -0.00003 -0.00014 -0.00003 -0.00029 -0.00043 -0.00008 -0.00015 -0.00010 -0.00029 -0.00013 -0.00019 -0.00001 -0.00018 -0.00007 -0.00008 0.00074 -0.00045 -0.00057 0.00027 0.00020 -0.00018 -0.00034 0.00003 0.00031 -0.00056 0.00017 0.00038 0.00019 0.00022 -0.00036 0.00025 -0.00028 -0.00002 0.00016 -0.00036 0.00024 -0.00027 0.00026 -0.00002 -0.00026 -0.00022 0.00048 -0.00031 0.00022 0.00009 -0.00004 -0.00002 0.00006 -0.00016 -0.00030 0.00046 -0.00003 0.00001 0.00002 0.00016 0.00001 -0.00017 0.00010 -0.00003 -0.00007 -0.00046 -0.00062 0.00006 -0.00010 -0.00082 -0.00098 0.00044 0.00053 0.00036 0.00045 0.00033 0.00042 -0.00309 -0.00252 -0.00264 -0.00229 -0.00172 -0.00184 -0.00200 -0.00143 -0.00155 0.00302 0.00254 0.00244 0.00233 0.00186 0.00175 0.00200 0.00152 0.00142 -0.00044 -0.00023 -0.00028 -0.00007 0.00020 0.00012 0.00005 -0.00003 0.00051 0.00021 0.00042 0.00012 -0.00192 0.00136 -0.00212 0.00116 0.00006 -0.00005 0.00026 0.00016 -0.00001 -0.00003 0.00007 0.00005 0.00184 -0.00141 0.00213 -0.00112 -0.00002 -0.00005 0.00009 0.00006 -0.00001 0.00003 0.00002 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="137">2.40879 2.90317 2.86573 2.95966 2.95963 2.69497 2.68149 2.57526 2.07916 2.08679 2.08949 2.08572 2.08679 2.08573 2.08949 2.82980 2.68571 2.66357 2.07086 2.79227 2.07083 2.65467 2.06958 2.67936 2.07084 2.06960 1.96343 1.92193 1.92191 1.87743 1.87741 1.89991 2.12949 2.09168 2.06201 2.18726 2.00739 2.08853 1.93290 1.92524 1.93558 1.88465 1.89054 1.89353 1.93291 1.93558 1.92524 1.89053 1.88464 1.89353 2.11974 2.10146 2.06198 2.11646 2.09008 2.07664 2.12879 2.12581 2.02859 2.13012 2.11539 2.03767 2.10595 2.05143 2.12580 2.09813 2.09022 2.09483 2.08234 2.10250 2.09835 -0.00046 3.14103 2.09352 -1.04817 -2.09440 1.04709 0.00043 -3.14112 -2.11912 1.02251 2.11995 -1.02160 1.06884 -3.12894 -1.03070 -3.06907 -0.98366 1.11458 -1.03968 1.04573 -3.13922 -1.06887 1.03067 3.12890 3.06906 -1.11458 0.98365 1.03966 3.13920 -1.04575 -0.00028 3.14146 3.14141 -0.00004 -3.14147 0.00006 0.00003 3.14156 0.00037 -3.14146 -3.14127 0.00008 3.14016 0.00107 -0.00158 -3.14066 0.00003 3.14155 -3.14142 0.00009 -0.00001 3.14156 -3.14154 0.00003 -3.14023 -0.00112 0.00159 3.14070 -0.00002 3.14156 -3.14153 0.00005 0.00001 -3.14157 -3.14157 0.00003</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">0.000143 0.000041 0.005261 0.001137</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.816623e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 3 4 5 6 7 8 9 14 15 16 17 18 19 20 10 11 12 21 10 22 13 23 13 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2746 1.5365 1.5167 1.5662 1.5662 1.426 1.4191 1.3628 1.1004 1.1044 1.1059 1.1037 1.1044 1.1037 1.1059 1.4977 1.4213 1.4096 1.0959 1.4778 1.0959 1.4049 1.0952 1.418 1.0959 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">3 3 3 4 4 5 2 2 7 2 2 9 2 2 2 15 15 16 2 2 2 18 18 19 3 3 10 3 3 12 4 4 10 1 1 7 7 7 13 8 8 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">4 5 6 5 6 6 7 8 8 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 10 11 11 12 21 21 10 22 22 7 9 9 13 23 23 13 24 24 12 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">112.4537 110.1446 110.1498 107.5533 107.5557 108.8673 122.0303 119.8429 118.1268 125.3527 115.0051 119.6422 110.736 110.2954 110.9209 107.9681 108.3357 108.4929 110.7385 110.9214 110.2947 108.335 107.9668 108.4924 121.4669 120.4176 118.1154 121.2824 119.7401 118.9775 121.9728 121.8013 116.2259 122.0564 121.22 116.7236 120.6641 117.5378 121.798 120.2051 119.7601 120.0348 119.3039 120.4658 120.2303</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">4 4 5 5 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 2 2 14 14 3 3 11 11 3 3 10 10 3 3 21 21 4 4 22 22 7 7 23 23 8 8 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">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 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">7 8 7 8 7 8 9 14 9 14 9 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 11 10 11 12 21 12 21 10 22 10 22 1 9 1 9 13 23 13 23 13 24 13 24 1 7 1 7 12 25 12 25 11 25 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-0.0001 180.0031 119.9466 -60.0501 -119.9536 60.0497 -0.0004 -180.0029 -121.4377 58.5598 121.445 -58.5575 61.417 -179.1307 -58.9038 -175.7134 -56.2612 63.9658 -59.4546 59.9976 -179.7754 -61.4149 58.9071 179.1332 175.7107 -63.9673 56.2589 59.4535 179.7755 -59.9983 0.0091 180.0051 180.006 0.0019 -180.0044 -0.0035 -0.0013 179.9997 -0.0082 -180.0045 -180.0056 -0.0018 180.0275 -0.0169 0.0314 -180.013 -0.0013 180.0002 -180.0052 -0.0036 0.0 180.0003 -180.0009 -0.0007 -180.0275 0.0165 -0.0311 180.0129 0.0 180.0011 -180.0016 -0.0006 0.0006 -180.0004 -179.9996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</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="0.189409"
                                 y3="-2.996427"
                                 z3="0.000746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.412454"
                                 y3="0.894313"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.093014"
                                 y3="0.638885"
                                 z3="-0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.234947"
                                 y3="-0.381445"
                                 z3="-0.000805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.787986"
                                 y3="1.682176"
                                 z3="1.269992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.787945"
                                 y3="1.683768"
                                 z3="-1.269042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.621571"
                                 y3="-0.662797"
                                 z3="0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.979061"
                                 y3="1.729734"
                                 z3="-0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.720123"
                                 y3="-1.611956"
                                 z3="-0.000712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.259174"
                                 y3="-1.86647"
                                 z3="0.000151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.01292"
                                 y3="-0.862398"
                                 z3="0.000137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.359699"
                                 y3="1.525274"
                                 z3="-0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.882517"
                                 y3="0.226612"
                                 z3="0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.31598"
                                 y3="-0.220261"
                                 z3="-0.001419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.271418"
                                 y3="2.647411"
                                 z3="1.315395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.862575"
                                 y3="1.888766"
                                 z3="1.316524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.516221"
                                 y3="1.124955"
                                 z3="2.175419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.2716"
                                 y3="2.649187"
                                 z3="-1.313097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.515916"
                                 y3="1.127799"
                                 z3="-2.175158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.86257"
                                 y3="1.890202"
                                 z3="-1.315482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.588827"
                                 y3="2.746289"
                                 z3="-0.000211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.338165"
                                 y3="-2.511997"
                                 z3="-0.001237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.398085"
                                 y3="-1.88745"
                                 z3="0.000264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.034373"
                                 y3="2.381402"
                                 z3="-0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.959198"
                                 y3="0.068929"
                                 z3="0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                        </bondArray>
                        <formula concise="C12H12O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O/c1-12(2)8-7-11(13)9-5-3-4-6-10(9)12/h3-8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,13,12,11,8,9,4,7,3,10,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25O1CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s1s7s9;s7;s8;s11s12;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.207591 0.000000 3.636590 1.526983 0.000000 3.565899 1.517911 2.541747 0.000000 5.235494 1.541002 2.497928 2.464393 0.000000 5.237033 1.540988 2.498021 2.464415 2.539034 0.000000 2.373309 2.561611 1.404902 2.870341 3.594100 3.594829 0.000000 4.791675 2.533234 1.405358 3.845377 3.044994 3.044438 2.419092 0.000000 2.358617 2.525083 2.890286 1.333867 3.531374 3.532005 2.526744 4.295636 0.000000 1.215743 2.991986 2.529988 2.471635 4.067266 4.068437 1.491489 3.803408 1.482953 0.000000 2.807004 3.849574 2.437189 4.275008 4.747028 4.747668 1.405593 2.790701 3.807551 2.484064 0.000000 5.015570 3.824559 2.433834 4.974570 4.340619 4.340317 2.794413 1.395695 5.146568 4.285140 2.412723 0.000000 4.200097 4.346562 2.819804 5.153462 5.054205 5.054418 2.429594 2.425391 4.956272 3.775078 1.393607 1.399951 0.000000 4.471561 2.205831 3.515590 1.092984 2.751457 2.750834 3.962341 4.716976 2.117445 3.471897 5.367450 5.938032 6.214585 0.000000 5.976222 2.196262 2.761570 3.440166 1.095711 2.806194 4.033727 2.763578 4.480589 4.809327 4.983527 4.021773 4.984531 3.760023 0.000000 5.908552 2.196607 3.468587 2.698728 1.095256 2.807491 4.514730 4.064112 3.910929 4.755243 5.750846 5.397935 6.123881 2.527953 1.762760 0.000000 4.962274 2.190093 2.749291 2.742583 1.097337 3.500060 3.535298 3.365286 3.502543 3.906479 4.597419 4.462709 4.988798 3.128476 1.765628 1.770248 0.000000 5.977766 2.196267 2.761803 3.440186 2.806085 1.095713 4.034570 2.763111 4.481168 4.810487 4.984364 4.021635 4.984971 3.759484 2.628493 3.166125 3.814822 0.000000 4.965071 2.190077 2.749319 2.742742 3.500059 1.097337 3.536485 3.364229 3.503737 3.908582 4.598421 4.461993 4.988980 3.127721 3.814834 3.818953 4.350578 1.765633 0.000000 5.909837 2.196603 3.468661 2.698642 2.807611 1.095258 4.515278 4.063750 3.911383 4.756169 5.751353 5.397737 6.124068 2.527132 3.166488 2.632006 3.818985 1.762739 1.770248 0.000000 5.756590 2.726709 2.164944 4.213837 2.897411 2.896192 3.409243 1.088883 4.932094 4.690059 3.879518 2.151015 3.407314 4.903870 2.280594 3.792270 3.434140 2.279098 3.432178 3.791433 0.000000 2.573579 3.529857 3.979785 2.133051 4.416991 4.417524 3.489925 5.384819 1.091810 2.176904 4.653291 6.194311 5.895380 2.491621 5.430558 4.623658 4.317504 5.431055 4.318581 4.624024 6.018044 0.000000 2.471453 4.717882 3.419901 4.871657 5.646028 5.646909 2.157725 3.885569 4.127413 2.657342 1.095027 3.412940 2.168855 5.952316 5.979949 6.608093 5.397006 5.981018 5.398480 6.608807 4.974430 4.777251 0.000000 6.083984 4.688892 3.418766 5.949711 5.035602 5.035034 3.884425 2.156149 6.209037 5.375116 3.400824 1.090018 2.160134 6.862626 4.510124 6.062201 5.198039 4.509654 5.196862 6.061794 2.472618 7.267016 4.316012 0.000000 4.858777 5.434694 3.907970 6.210497 6.102893 6.103121 3.416896 3.411670 5.922842 4.641167 2.157630 2.163178 1.088166 7.280924 5.978119 7.182016 5.985599 5.978585 5.985804 7.182223 4.304377 6.805730 2.502897 2.490549 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0521372 0.9064783 0.5448982</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="154">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="154">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24  H  1S|2S|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="154">1.13244 0.85922 0.97279 0.83873 1.31849 1.12258 0.96419 0.41715 0.22447 0.34654 1.17429 0.81389 0.72582 0.54960 0.86826 0.87597 0.86597 0.03000 0.03433 0.01575 1.17437 0.81370 0.75582 0.40340 0.90957 0.93141 0.75248 -0.15480 -0.30858 0.19865 1.17447 0.81389 0.76055 0.49142 0.93631 0.93378 0.71054 0.15293 -0.04757 0.21882 1.17424 0.81425 0.72658 0.70185 0.92723 0.90924 0.88108 0.21771 0.21553 0.16086 1.17424 0.81425 0.72657 0.70186 0.92723 0.90915 0.88120 0.21771 0.21537 0.16105 1.17430 0.81372 0.75065 0.49491 0.92630 0.91712 0.78834 -0.05650 -0.09147 0.23690 1.17432 0.81398 0.75175 0.52266 0.92956 0.94077 0.77202 0.06856 0.20381 0.24588 1.17438 0.81397 0.75455 0.54424 0.91018 0.95555 0.76515 0.11599 0.11396 0.24770 1.17450 0.81369 0.78977 0.35851 0.93723 0.88883 0.69804 0.08742 0.08220 0.16443 1.17437 0.81395 0.75510 0.55253 0.92562 0.96361 0.73175 0.07855 0.15969 0.21854 1.17439 0.81407 0.75647 0.52761 0.93488 0.93925 0.74324 0.05781 0.07727 0.23835 1.17437 0.81412 0.75402 0.53018 0.94900 0.91980 0.75833 0.14985 -0.05015 0.24176 0.51795 0.24736 0.51562 0.25289 0.51488 0.26582 0.51225 0.24510 0.51563 0.25293 0.51225 0.24510 0.51488 0.26584 0.52108 0.23372 0.51270 0.23265 0.51076 0.20767 0.51893 0.24852 0.51891 0.24152</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2569 4.2893 -0.0011</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4697</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.0610 -83.1901 -78.8632</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.4056 0.0014 0.0051</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.6438 -7.4853 -3.1585 1.4056 0.0014 0.0051</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">22.3312 33.6218 -0.0038 3.1966 -6.5921 -0.0102 0.2949 -8.5600 -0.0209 -0.0028</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1306.7645 -1294.6684 -252.2044 28.5612 0.0094 57.4641 0.0987 -0.0365 0.0254 -406.0046 -311.9717 -246.6384 0.0200 -0.0042 -0.3350</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="0.219128"
                                 y3="-3.07373"
                                 z3="-0.00052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.416181"
                                 y3="0.900317"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.097829"
                                 y3="0.638143"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.226126"
                                 y3="-0.381982"
                                 z3="-0.000296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.82246"
                                 y3="1.715305"
                                 z3="1.274291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.822479"
                                 y3="1.716032"
                                 z3="-1.273732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.636787"
                                 y3="-0.682133"
                                 z3="-0.000266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.003665"
                                 y3="1.730501"
                                 z3="0.000373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.707483"
                                 y3="-1.642216"
                                 z3="-0.000581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.250435"
                                 y3="-1.888747"
                                 z3="-0.000779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.043472"
                                 y3="-0.885129"
                                 z3="-0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.398181"
                                 y3="1.524956"
                                 z3="0.000467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.925231"
                                 y3="0.208595"
                                 z3="0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.317637"
                                 y3="-0.242681"
                                 z3="-0.00025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.318195"
                                 y3="2.697726"
                                 z3="1.287331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.914072"
                                 y3="1.89199"
                                 z3="1.284709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.547049"
                                 y3="1.171414"
                                 z3="2.194379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.318251"
                                 y3="2.69848"
                                 z3="-1.286244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.547091"
                                 y3="1.172682"
                                 z3="-2.194148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.914094"
                                 y3="1.892706"
                                 z3="-1.284021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.61821"
                                 y3="2.756382"
                                 z3="0.000593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.348995"
                                 y3="-2.530736"
                                 z3="-0.000737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.405918"
                                 y3="-1.918595"
                                 z3="-0.000392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.07505"
                                 y3="2.38681"
                                 z3="0.000746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.008677"
                                 y3="0.048413"
                                 z3="0.000274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                        </bondArray>
                        <formula concise="C12H12O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O/c1-12(2)8-7-11(13)9-5-3-4-6-10(9)12/h3-8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,13,12,11,8,9,4,7,3,10,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25O1CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s1s7s9;s7;s8;s11s12;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.297358 0.000000 3.713854 1.536543 0.000000 3.636589 1.516674 2.537996 0.000000 5.359859 1.566208 2.543925 2.487193 0.000000 5.360136 1.566186 2.543988 2.487214 2.548023 0.000000 2.427792 2.592070 1.426045 2.878605 3.663346 3.663455 0.000000 4.867868 2.558293 1.419079 3.859293 3.100014 3.100104 2.440370 0.000000 2.400222 2.559167 2.908469 1.362785 3.593253 3.593324 2.533252 4.327303 0.000000 1.274627 3.022887 2.550777 2.484693 4.133553 4.133542 1.497692 3.830369 1.477757 0.000000 2.849246 3.893202 2.471008 4.299143 4.830311 4.830488 1.421256 2.814733 3.826597 2.503849 0.000000 5.088830 3.865170 2.465371 5.002063 4.412785 4.412943 2.823783 1.409582 5.185312 4.320711 2.436048 0.000000 4.254015 4.396173 2.859844 5.185100 5.141404 5.141599 2.455681 2.451247 4.988741 3.805745 1.404895 1.417952 0.000000 4.530292 2.218553 3.527217 1.100363 2.773755 2.773772 3.978767 4.750484 2.133376 3.480985 5.399465 5.982902 6.259157 0.000000 6.109961 2.213013 2.811436 3.459324 1.104357 2.788740 4.111363 2.825388 4.543717 4.882118 5.078905 4.104005 5.085186 3.781749 0.000000 6.010585 2.208504 3.506295 2.701010 1.105867 2.787141 4.570106 4.126046 3.949486 4.800147 5.825848 5.477592 6.211378 2.524045 1.787747 0.000000 5.094920 2.214901 2.793781 2.773226 1.103735 3.521401 3.608496 3.410629 3.572128 3.983028 4.683716 4.528033 5.073726 3.154527 1.790179 1.793176 0.000000 6.110239 2.213025 2.811538 3.459355 2.788763 1.104357 4.111503 2.825537 4.543795 4.882141 5.079119 4.104223 5.085432 3.781766 2.573575 3.131592 3.807757 0.000000 5.095444 2.214890 2.793899 2.773274 3.521411 1.103736 3.608709 3.410783 3.572270 3.983031 4.684050 4.528311 5.074083 3.154564 3.807735 3.806374 4.388527 1.790172 0.000000 6.010819 2.208476 3.506333 2.701009 2.787131 1.105867 4.570184 4.126114 3.949532 4.800123 5.825988 5.477720 6.211536 2.524043 3.131582 2.568730 3.806355 1.787733 1.793171 0.000000 5.843755 2.753856 2.181223 4.235513 2.943301 2.943330 3.438565 1.095905 4.975592 4.725650 3.910495 2.164418 3.437086 4.948259 2.325682 3.856571 3.466002 2.325765 3.466052 3.856597 0.000000 2.624900 3.555597 4.003592 2.152264 4.464504 4.464614 3.511728 5.422036 1.095904 2.194562 4.690606 6.243743 5.943180 2.484645 5.482562 4.640279 4.378077 5.482669 4.378288 4.640366 6.062831 0.000000 2.473133 4.749180 3.444442 4.880268 5.719198 5.719375 2.158393 3.909247 4.122676 2.656521 1.095180 3.443560 2.189662 5.963872 6.069404 6.668908 5.476415 6.069615 5.476754 6.669051 5.005128 4.794155 0.000000 6.162287 4.730837 3.452778 5.980692 5.104747 5.104902 3.919635 2.172873 6.253453 5.416571 3.430705 1.095875 2.183361 6.912356 4.588308 6.145159 5.258614 4.588526 5.258883 6.145291 2.484481 7.321375 4.357092 0.000000 4.910037 5.491342 3.955062 6.249642 6.197081 6.197292 3.450122 3.443765 5.960933 4.678956 2.175669 2.184921 1.095224 7.332095 6.086948 7.278255 6.077938 6.087212 6.078325 7.278434 4.339167 6.860905 2.537313 2.517888 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0256734 0.8845533 0.5300680</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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5253 NPrTT= 26874 LenC2= 5039 LenP2D= 17827.</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= 154 RedAO= T EigKep= 3.93D-04 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25.</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">-538.720264382058</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.806519360656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086254978598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.884144568277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077625207621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.390669050640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.493475517636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.917830959687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.527161909046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.964267764859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046436805172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.965556875297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001289110438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.965686649104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129773807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.965700268882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013619778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.965701432346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001163465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.965701166923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000265424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.965701665358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000498436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.965701715807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.965701743764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.965701744355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.965701744389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.965701744412</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">-538.965701744402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-538.965701744</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.368408749365e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.770462724430e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.362223521460e+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=73181536.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91596 IEndB=       91596 NGot=   402653184 MDV=   331333509</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   331333509 LenY=   331309352</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=  11935 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">-4.94512884e-01 1.68754741e+00 -4.39642163e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029209720 -0.076208256 0.000039475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000460788 -0.006132393 -0.000008856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010137839 0.002764055 -0.000007202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004526044 0.025582196 -0.000003896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001628516 0.004523561 0.006851306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001623454 0.004532446 -0.006840768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001407967 -0.006201472 0.000006608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002088283 0.005136813 0.000002420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009066339 -0.025611906 0.000001602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029521285 0.066346146 -0.000046610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007865458 -0.009365517 0.000003701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005093779 0.010997636 0.000000414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008653213 -0.005239893 0.000000433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004758577 -0.000219535 0.000000319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003030833 0.005080906 -0.000981535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007322094 0.000453169 -0.001189508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001280001 -0.003125062 0.003315533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003024394 0.005076593 0.000983805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001281127 -0.003119724 -0.003321135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007320823 0.000449178 0.001191220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001139350 0.004185136 0.000001347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003088526 -0.002017351 0.000002167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001567542 -0.000671315 -0.000000219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002361599 0.003335402 -0.000000312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004803048 -0.000550814 -0.000000311</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.076208256</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013871211</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">-538.973563642887</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973564575901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000933014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973542650832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021925069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973600325595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057674763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973602772013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002446418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973602880980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973602890072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973602890947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973602891011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973602891021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-538.973602891</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">5.361564559944e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.751804627993e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.273117520576e+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=73181536.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91596 IEndB=       91596 NGot=   402653184 MDV=   331333509</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   331333509 LenY=   331309352</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=  11935 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="154">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154</array>
                     <array dataType="xsd:string" dictRef="x:label" size="154">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="154">-18.742200 -9.979988 -9.944210 -9.930066 -9.929649 -9.919623 -9.919250 -9.914864 -9.913789 -9.913148 -9.910559 -9.903339 -9.903331 -0.934005 -0.802220 -0.762837 -0.712797 -0.685818 -0.676860 -0.633071 -0.594130 -0.568652 -0.561319 -0.518823 -0.468917 -0.461913 -0.437645 -0.420100 -0.398715 -0.396193 -0.387514 -0.381594 -0.372885 -0.361066 -0.354505 -0.346426 -0.344131 -0.327037 -0.321953 -0.315621 -0.296751 -0.293131 -0.243229 -0.233124 -0.230407 -0.195067 -0.100788 -0.048120 -0.044163 0.031785 0.073204 0.095589 0.096223 0.098318 0.114854 0.126409 0.130145 0.130769 0.132227 0.140483 0.159346 0.163858 0.169804 0.179547 0.186646 0.190398 0.194147 0.205530 0.212541 0.220674 0.233757 0.254661 0.265870 0.266322 0.276269 0.282806 0.301923 0.302866 0.308258 0.322640 0.338515 0.340138 0.347898 0.363372 0.366638 0.376321 0.377746 0.382463 0.385264 0.399179 0.417628 0.420579 0.426368 0.428802 0.440889 0.451843 0.460353 0.466549 0.494888 0.501529 0.516770 0.554541 0.569572 0.573678 0.576205 0.594904 0.617765 0.632780 0.647262 0.675534 0.711831 0.737107 0.785525 0.791912 0.808242 0.832333 0.854220 0.895139 0.925847 0.940717 0.948231 0.961483 0.973579 0.982068 1.026699 1.052903 1.091745 1.103380 1.106610 1.127242 1.129879 1.161400 1.175396 1.229340 1.232921 1.259875 1.290058 1.323309 1.457700 1.486391 1.708919 22.290138 22.472887 22.546708 22.569032 22.574912 22.608013 22.613726 22.676535 22.693554 22.703496 22.745826 22.786676 41.567486</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="154">29.117358 15.955023 15.958763 15.953867 15.954664 15.952477 15.955621 15.953979 15.955571 15.953665 15.954053 15.956195 15.957024 2.602060 1.466177 1.462204 1.586013 1.650885 1.591154 1.345171 1.646861 1.441997 1.447371 1.389508 1.320734 1.368805 1.253134 1.202610 1.266156 1.015634 1.179027 1.407772 1.355661 0.989956 1.233276 1.971650 1.262329 1.405369 1.218734 1.117904 1.479381 1.498541 1.328932 1.369631 1.268023 2.357305 1.776408 1.421347 1.436251 1.729664 1.099387 1.573027 1.224300 1.264397 1.272340 1.171829 1.394896 1.147104 1.106977 1.344420 1.257732 1.152142 1.000142 1.471127 1.343461 1.167887 1.202290 1.355758 1.208012 1.403313 1.218477 1.608230 1.381696 1.512858 1.313655 1.323678 1.205156 2.058976 1.230082 1.723617 2.270350 1.430380 1.928469 1.995505 2.020324 2.066916 1.975413 1.469582 1.593792 1.890450 1.519546 2.123763 1.823620 1.589121 2.399365 2.649742 1.776931 1.421413 2.162195 1.577109 2.464643 1.760267 2.130726 2.089878 1.670074 2.261270 3.175327 2.748305 2.502571 2.331932 2.465050 2.574641 2.081201 2.615070 2.191296 2.569430 2.657756 2.927579 2.965678 3.172221 2.905942 2.803202 2.937790 2.945673 2.972457 2.697892 2.773609 2.596902 2.773105 2.568728 2.819396 2.545481 2.642118 2.548185 2.643266 3.201550 3.001324 2.877215 3.054620 3.011133 5.192697 57.410668 57.405649 57.400356 57.402291 57.400577 57.397846 57.399577 57.405907 57.394277 57.405766 57.393136 57.383217 105.842713</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.361564559944D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT595.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T19:37:40.000+01:00</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.196600 0.046134 0.523978 -0.145156 -0.728566 -0.728622 0.045726 -0.423323 -0.395666 0.005386 -0.373696 -0.263331 -0.241277 0.234691 0.231484 0.219297 0.242644 0.231438 0.242645 0.219282 0.245197 0.254657 0.281564 0.232548 0.239565</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="41">-9.91962 -9.91925 -9.91486 -9.91379 -9.91315 -9.91056 -9.90334 -9.90333 -0.93400 -0.80222 -0.76284 -0.71280 -0.68582 -0.67686 -0.63307 -0.59413 -0.56865 -0.56132 -0.51882 -0.46892 -0.46191 -0.43764 -0.42010 -0.39872 -0.39619 -0.38751 -0.38159 -0.37288 -0.36107 -0.35451 -0.34643 -0.34413 -0.32704 -0.32195 -0.31562 -0.29675 -0.29313 -0.24323 -0.23312 -0.23041 -0.19507</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.10079 -0.04812 -0.04416 0.03179 0.07320 0.09559 0.09622 0.09832 0.11485 0.12641 0.13015 0.13077 0.13223 0.14048 0.15935 0.16386 0.16980 0.17955 0.18665 0.19040 0.19415 0.20553 0.21254 0.22067 0.23376 0.25466 0.26587 0.26632 0.27627 0.28281 0.30192 0.30287 0.30826 0.32264 0.33852 0.34014 0.34790 0.36337 0.36664 0.37632 0.37775 0.38246 0.38526 0.39918 0.41763 0.42058 0.42637 0.42880 0.44089 0.45184 0.46035 0.46655 0.49489 0.50153 0.51677 0.55454 0.56957 0.57368 0.57620 0.59490 0.61776 0.63278 0.64726 0.67553 0.71183 0.73711 0.78553 0.79191 0.80824 0.83233 0.85422 0.89514 0.92585 0.94072 0.94823 0.96148 0.97358 0.98207 1.02670 1.05290 1.09174 1.10338 1.10661 1.12724 1.12988 1.16140 1.17540 1.22934 1.23292 1.25987 1.29006 1.32331 1.45770 1.48639 1.70892 22.29014 22.47289 22.54671 22.56903 22.57491 22.60801 22.61373 22.67654 22.69355 22.70350 22.74583 22.78668 41.56749</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="154">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="154">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="154">-18.74220 -9.97999 -9.94421 -9.93007 -9.92965 -9.91962 -9.91925 -9.91486 -9.91379 -9.91315 -9.91056 -9.90334 -9.90333 -0.93400 -0.80222 -0.76284 -0.71280 -0.68582 -0.67686 -0.63307 -0.59413 -0.56865 -0.56132 -0.51882 -0.46892 -0.46191 -0.43764 -0.42010 -0.39872 -0.39619 -0.38751 -0.38159 -0.37288 -0.36107 -0.35451 -0.34643 -0.34413 -0.32704 -0.32195 -0.31562 -0.29675 -0.29313 -0.24323 -0.23312 -0.23041 -0.19507 -0.10079 -0.04812 -0.04416 0.03179 0.07320 0.09559 0.09622 0.09832 0.11485 0.12641 0.13015 0.13077 0.13223 0.14048 0.15935 0.16386 0.16980 0.17955 0.18665 0.19040 0.19415 0.20553 0.21254 0.22067 0.23376 0.25466 0.26587 0.26632 0.27627 0.28281 0.30192 0.30287 0.30826 0.32264 0.33852 0.34014 0.34790 0.36337 0.36664 0.37632 0.37775 0.38246 0.38526 0.39918 0.41763 0.42058 0.42637 0.42880 0.44089 0.45184 0.46035 0.46655 0.49489 0.50153 0.51677 0.55454 0.56957 0.57368 0.57620 0.59490 0.61776 0.63278 0.64726 0.67553 0.71183 0.73711 0.78553 0.79191 0.80824 0.83233 0.85422 0.89514 0.92585 0.94072 0.94823 0.96148 0.97358 0.98207 1.02670 1.05290 1.09174 1.10338 1.10661 1.12724 1.12988 1.16140 1.17540 1.22934 1.23292 1.25987 1.29006 1.32331 1.45770 1.48639 1.70892 22.29014 22.47289 22.54671 22.56903 22.57491 22.60801 22.61373 22.67654 22.69355 22.70350 22.74583 22.78668 41.56749</array>
                        <matrix cols="154"
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                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.237100 0.025742 0.512359 -0.148258 -0.702532 -0.702552 0.068458 -0.417816 -0.382896 0.012841 -0.367791 -0.255492 -0.239253 0.228198 0.226162 0.214081 0.240914 0.226166 0.240910 0.214080 0.237862 0.255518 0.284838 0.229453 0.236108</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.47374511e-01 1.83395488e+00 2.36141798e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3913 4.6614 0.0006</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8646</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.3996 -84.3196 -79.3692</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6152 0.0012 0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.6299 -8.2902 -3.3397 1.6152 0.0012 0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">20.5387 41.3645 0.0097 1.8320 -5.8927 0.0065 -0.5206 -7.7097 0.0131 0.0019</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1328.7812 -1349.9466 -253.0520 37.6593 -0.0217 67.7143 -0.1145 -0.0466 -0.1156 -415.8005 -319.5065 -255.1797 -0.0191 0.0019 2.2438</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">-538.9736029</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.595E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.008E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.646511,-6.1635327,-2.4829783,1.200843,0.0009062,0.0004061</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H12O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5473745 1.8339549 0.0002361</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="0.21912846"
                        y3="-3.07373"
                        z3="-0.00052007">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000029389 0.000041065 -0.000035657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000042482 -0.000351505 0.000004844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000039736 0.000254332 -0.000003057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000154553 0.000041849 -0.000000869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000067785 0.000098068 -0.000084971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000068670 0.000099465 0.000078509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008435 -0.000286512 -0.000031149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000051495 0.000049871 0.000002988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000089564 -0.000029196 -0.000035506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000040089 0.000192048 0.000100321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000028203 0.000118368 -0.000003150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000055046 -0.000094163 -0.000000676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000058906 0.000020047 0.000001294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000079391 0.000011249 0.000004775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001347 -0.000054598 0.000038995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000096008 -0.000019975 0.000014925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010369 -0.000001529 -0.000014788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003544 -0.000054721 -0.000036781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010548 -0.000001686 0.000015215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000095847 -0.000020460 -0.000015593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000019244 -0.000029915 -0.000000266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000027553 0.000030137 -0.000000085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005369 0.000005431 0.000000566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005183 -0.000025901 -0.000000560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000026523 0.000008232 0.000000677</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.41618146"
                        y3="0.90031693"
                        z3="0.00003015"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.0978294"
                        y3="0.63814289"
                        z3="0.00002054"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.22612648"
                        y3="-0.38198166"
                        z3="-0.00029642"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.82246022"
                        y3="1.71530498"
                        z3="1.27429111"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.82247892"
                        y3="1.71603249"
                        z3="-1.27373218"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.6367872"
                        y3="-0.68213304"
                        z3="-0.00026629"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.00366531"
                        y3="1.73050112"
                        z3="0.00037279"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.70748329"
                        y3="-1.64221649"
                        z3="-0.00058076"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.25043524"
                        y3="-1.88874749"
                        z3="-0.00077856"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.04347179"
                        y3="-0.88512918"
                        z3="-0.0001564"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.39818103"
                        y3="1.52495633"
                        z3="0.00046711"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.92523055"
                        y3="0.20859476"
                        z3="0.00020805"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.31763675"
                        y3="-0.24268127"
                        z3="-0.00025007"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.3181946"
                        y3="2.69772599"
                        z3="1.28733114"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.91407155"
                        y3="1.89199005"
                        z3="1.28470869"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.54704941"
                        y3="1.17141359"
                        z3="2.19437892"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.318251"
                        y3="2.69847954"
                        z3="-1.28624407"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.54709098"
                        y3="1.17268188"
                        z3="-2.19414762"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.91409392"
                        y3="1.89270599"
                        z3="-1.28402112"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.6182098"
                        y3="2.75638174"
                        z3="0.00059277"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.34899523"
                        y3="-2.53073608"
                        z3="-0.00073683"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.4059182"
                        y3="-1.91859484"
                        z3="-0.00039186"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.07504979"
                        y3="2.38680992"
                        z3="0.00074562"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.00867749"
                        y3="0.04841285"
                        z3="0.00027434"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12O/c1-12(2)8-7-11(13)9-5-3-4-6-10(9)12/h3-8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,13,12,11,8,9,4,7,3,10,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25O1CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s1s7s9;s7;s8;s11s12;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250171</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H12O)]</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="0.21913"
                        y3="-3.07373"
                        z3="-0.00052"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.41618"
                        y3="0.90032"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.09783"
                        y3="0.63814"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.22613"
                        y3="-0.38198"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.82246"
                        y3="1.71531"
                        z3="1.27429"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.82248"
                        y3="1.71603"
                        z3="-1.27373"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.63679"
                        y3="-0.68213"
                        z3="-0.00027"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.00367"
                        y3="1.7305"
                        z3="0.00037"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.70748"
                        y3="-1.64222"
                        z3="-0.00058"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.25044"
                        y3="-1.88875"
                        z3="-0.00078"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.04347"
                        y3="-0.88513"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.39818"
                        y3="1.52496"
                        z3="0.00047"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.92523"
                        y3="0.2086"
                        z3="0.00021"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.31764"
                        y3="-0.24268"
                        z3="-0.00025"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.3182"
                        y3="2.69773"
                        z3="1.28733"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.91407"
                        y3="1.89199"
                        z3="1.28471"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.54705"
                        y3="1.17141"
                        z3="2.19438"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.31825"
                        y3="2.69848"
                        z3="-1.28624"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.54709"
                        y3="1.17268"
                        z3="-2.19415"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.91409"
                        y3="1.89271"
                        z3="-1.28402"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.61821"
                        y3="2.75638"
                        z3="0.00059"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.34899"
                        y3="-2.53074"
                        z3="-0.00074"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.40592"
                        y3="-1.9186"
                        z3="-0.00039"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.07505"
                        y3="2.38681"
                        z3="0.00075"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.00868"
                        y3="0.04841"
                        z3="0.00027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
               </bondArray>
               <formula concise="C12H12O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</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/C12H12O/c1-12(2)8-7-11(13)9-5-3-4-6-10(9)12/h3-8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,13,12,11,8,9,4,7,3,10,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25O1CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s1s7s9;s7;s8;s11s12;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;/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-23237.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=000250171-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">000250171</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000396 0.000102 0.009710 0.002882</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.851199e-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">749.3628518432</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">46</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="0.219128"
                                 y3="-3.07373"
                                 z3="-0.00052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.416181"
                                 y3="0.900317"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.097829"
                                 y3="0.638143"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.226126"
                                 y3="-0.381982"
                                 z3="-0.000296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.82246"
                                 y3="1.715305"
                                 z3="1.274291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.822479"
                                 y3="1.716032"
                                 z3="-1.273732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.636787"
                                 y3="-0.682133"
                                 z3="-0.000266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.003665"
                                 y3="1.730501"
                                 z3="0.000373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.707483"
                                 y3="-1.642216"
                                 z3="-0.000581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.250435"
                                 y3="-1.888747"
                                 z3="-0.000779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.043472"
                                 y3="-0.885129"
                                 z3="-0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.398181"
                                 y3="1.524956"
                                 z3="0.000467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.925231"
                                 y3="0.208595"
                                 z3="0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.317637"
                                 y3="-0.242681"
                                 z3="-0.00025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.318195"
                                 y3="2.697726"
                                 z3="1.287331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.914072"
                                 y3="1.89199"
                                 z3="1.284709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.547049"
                                 y3="1.171414"
                                 z3="2.194379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.318251"
                                 y3="2.69848"
                                 z3="-1.286244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.547091"
                                 y3="1.172682"
                                 z3="-2.194148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.914094"
                                 y3="1.892706"
                                 z3="-1.284021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.61821"
                                 y3="2.756382"
                                 z3="0.000593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.348995"
                                 y3="-2.530736"
                                 z3="-0.000737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.405918"
                                 y3="-1.918595"
                                 z3="-0.000392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.07505"
                                 y3="2.38681"
                                 z3="0.000746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.008677"
                                 y3="0.048413"
                                 z3="0.000274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                        </bondArray>
                        <formula concise="C12H12O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O/c1-12(2)8-7-11(13)9-5-3-4-6-10(9)12/h3-8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,13,12,11,8,9,4,7,3,10,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25O1CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s1s7s9;s7;s8;s11s12;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.297358 0.000000 3.713854 1.536542 0.000000 3.636588 1.516675 2.537996 0.000000 5.359858 1.566209 2.543924 2.487193 0.000000 5.360135 1.566186 2.543988 2.487214 2.548023 0.000000 2.427792 2.592070 1.426045 2.878604 3.663346 3.663455 0.000000 4.867868 2.558292 1.419079 3.859292 3.100013 3.100104 2.440369 0.000000 2.400221 2.559166 2.908468 1.362784 3.593253 3.593323 2.533251 4.327302 0.000000 1.274627 3.022886 2.550777 2.484692 4.133553 4.133541 1.497692 3.830369 1.477757 0.000000 2.849246 3.893201 2.471009 4.299142 4.830311 4.830488 1.421257 2.814733 3.826597 2.503849 0.000000 5.088830 3.865169 2.465372 5.002062 4.412785 4.412943 2.823783 1.409583 5.185312 4.320710 2.436048 0.000000 4.254016 4.396173 2.859845 5.185100 5.141404 5.141599 2.455682 2.451247 4.988741 3.805746 1.404895 1.417952 0.000000 4.530292 2.218553 3.527217 1.100364 2.773755 2.773772 3.978767 4.750484 2.133376 3.480986 5.399466 5.982902 6.259157 0.000000 6.109961 2.213012 2.811436 3.459324 1.104357 2.788740 4.111363 2.825388 4.543716 4.882118 5.078905 4.104005 5.085187 3.781749 0.000000 6.010585 2.208505 3.506295 2.701010 1.105867 2.787141 4.570106 4.126047 3.949486 4.800147 5.825848 5.477593 6.211378 2.524045 1.787747 0.000000 5.094920 2.214901 2.793780 2.773226 1.103735 3.521401 3.608496 3.410628 3.572129 3.983028 4.683716 4.528033 5.073726 3.154527 1.790178 1.793176 0.000000 6.110240 2.213025 2.811539 3.459356 2.788763 1.104358 4.111503 2.825537 4.543795 4.882141 5.079120 4.104224 5.085433 3.781766 2.573575 3.131592 3.807757 0.000000 5.095444 2.214890 2.793899 2.773275 3.521411 1.103736 3.608709 3.410783 3.572270 3.983030 4.684051 4.528311 5.074084 3.154564 3.807735 3.806375 4.388527 1.790172 0.000000 6.010819 2.208476 3.506333 2.701010 2.787130 1.105867 4.570184 4.126114 3.949532 4.800123 5.825988 5.477720 6.211537 2.524043 3.131581 2.568730 3.806355 1.787734 1.793171 0.000000 5.843755 2.753856 2.181223 4.235514 2.943301 2.943331 3.438565 1.095905 4.975592 4.725650 3.910495 2.164418 3.437087 4.948259 2.325683 3.856571 3.466002 2.325765 3.466053 3.856597 0.000000 2.624900 3.555597 4.003591 2.152264 4.464504 4.464614 3.511727 5.422036 1.095904 2.194562 4.690606 6.243742 5.943181 2.484645 5.482562 4.640279 4.378078 5.482669 4.378288 4.640366 6.062831 0.000000 2.473133 4.749179 3.444443 4.880268 5.719198 5.719375 2.158394 3.909247 4.122675 2.656521 1.095180 3.443560 2.189663 5.963872 6.069404 6.668908 5.476415 6.069615 5.476754 6.669051 5.005128 4.794154 0.000000 6.162288 4.730837 3.452779 5.980692 5.104747 5.104902 3.919635 2.172873 6.253453 5.416571 3.430705 1.095876 2.183361 6.912356 4.588308 6.145160 5.258613 4.588526 5.258883 6.145292 2.484481 7.321375 4.357092 0.000000 4.910037 5.491341 3.955062 6.249641 6.197081 6.197292 3.450122 3.443765 5.960932 4.678956 2.175668 2.184920 1.095223 7.332095 6.086948 7.278256 6.077937 6.087212 6.078324 7.278433 4.339166 6.860904 2.537313 2.517888 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H12O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.037004"
                                 y3="2.966862"
                                 z3="0.000198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.51322"
                                 y3="-0.491988"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.019175"
                                 y3="-0.604796"
                                 z3="-0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.988024"
                                 y3="0.948451"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.104993"
                                 y3="-1.184418"
                                 z3="1.274097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.105225"
                                 y3="-1.18453"
                                 z3="-1.273927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.86222"
                                 y3="0.545369"
                                 z3="-0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.633069"
                                 y3="-1.884218"
                                 z3="-0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.179248"
                                 y3="2.045293"
                                 z3="-0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.294092"
                                 y3="1.931122"
                                 z3="-0.00029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.276143"
                                 y3="0.401176"
                                 z3="-0.000048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.035804"
                                 y3="-2.022987"
                                 z3="0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.866347"
                                 y3="-0.873732"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.080734"
                                 y3="1.078006"
                                 z3="0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.854023"
                                 y3="-2.259803"
                                 z3="1.286885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.206867"
                                 y3="-1.091109"
                                 z3="1.284552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.705893"
                                 y3="-0.723763"
                                 z3="2.194285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.854297"
                                 y3="-2.259928"
                                 z3="-1.28669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.706305"
                                 y3="-0.72397"
                                 z3="-2.194242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.207099"
                                 y3="-1.091205"
                                 z3="-1.284178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.010337"
                                 y3="-2.786001"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.58614"
                                 y3="3.062861"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.878391"
                                 y3="1.315898"
                                 z3="-0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.483464"
                                 y3="-3.023259"
                                 z3="0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.956297"
                                 y3="-0.981073"
                                 z3="0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                        </bondArray>
                        <formula concise="C12H12O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O/c1-12(2)8-7-11(13)9-5-3-4-6-10(9)12/h3-8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,13,12,11,8,9,4,7,3,10,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25O1CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s1s7s9;s7;s8;s11s12;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0256736 0.8845534 0.5300681</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= 5253 NPrTT= 26874 LenC2= 5039 LenP2D= 17827.</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= 154 RedAO= T EigKep= 3.93D-04 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25.</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">-538.738850877912</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.739302546164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000451668252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.860816354488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121513808324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.539849222245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.320967132243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.950497774842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.410648552597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.970607024696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020109249853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973345766222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002738741527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973459230790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113464568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973467771844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008541054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973622057575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154285731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973621511728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000545848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973622367439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000855711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973622405597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973622473898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973622474526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973622474572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.973622474594</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">-538.973622474595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-538.973622475</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.361563909172e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.751804751707e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.273118864717e+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=73181792.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91852 IEndB=       91852 NGot=   402653184 MDV=   331333253</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   331333253 LenY=   331309096</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=  11935 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 402652776 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=73097371.</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= 11935 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 6.37D-15 1.28D-09 XBig12= 3.90D+02 1.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 6.37D-15 1.28D-09 XBig12= 9.65D+01 1.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 6.37D-15 1.28D-09 XBig12= 3.90D-01 6.19D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 6.37D-15 1.28D-09 XBig12= 2.17D-04 1.52D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 6.37D-15 1.28D-09 XBig12= 2.75D-08 1.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 6.37D-15 1.28D-09 XBig12= 3.24D-12 2.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.37D-15 1.28D-09 XBig12= 1.25D-15 3.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.22D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 358 with 78 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 127.06 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">158.051 -3.515 152.277 -0.001 0.000 70.852</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">309.220 -45.141 344.143 -0.008 0.007 107.692</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">PT1053.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T19:42:17.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-18.74219 -9.97999 -9.94422 -9.93006 -9.92966 -9.91962 -9.91924 -9.91486 -9.91378 -9.91315 -9.91055 -9.90334 -9.90333 -0.93400 -0.80222 -0.76284 -0.71280 -0.68582 -0.67686 -0.63307 -0.59413 -0.56865 -0.56132 -0.51883 -0.46892 -0.46191 -0.43764 -0.42010 -0.39871 -0.39620 -0.38751 -0.38159 -0.37288 -0.36107 -0.35450 -0.34642 -0.34413 -0.32703 -0.32195 -0.31562 -0.29675 -0.29313 -0.24323 -0.23312 -0.23040 -0.19506</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.10078 -0.04812 -0.04416 0.03179 0.07320 0.09558 0.09622 0.09833 0.11485 0.12641 0.13014 0.13077 0.13223 0.14049 0.15936 0.16386 0.16981 0.17955 0.18665 0.19039 0.19416 0.20553 0.21255 0.22068 0.23376 0.25466 0.26591 0.26635 0.27630 0.28282 0.30195 0.30286 0.30826 0.32264 0.33851 0.34015 0.34793 0.36337 0.36663 0.37632 0.37774 0.38246 0.38527 0.39919 0.41762 0.42056 0.42636 0.42883 0.44089 0.45183 0.46036 0.46657 0.49488 0.50151 0.51676 0.55447 0.56953 0.57367 0.57622 0.59490 0.61776 0.63277 0.64725 0.67552 0.71183 0.73710 0.78545 0.79192 0.80824 0.83235 0.85424 0.89514 0.92585 0.94070 0.94822 0.96149 0.97357 0.98208 1.02674 1.05291 1.09175 1.10338 1.10662 1.12724 1.12992 1.16140 1.17540 1.22932 1.23292 1.25985 1.29008 1.32333 1.45771 1.48639 1.70890 22.29014 22.47289 22.54671 22.56903 22.57492 22.60801 22.61373 22.67653 22.69355 22.70350 22.74583 22.78668 41.56749</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.237092 0.025720 0.512459 -0.148055 -0.702541 -0.702559 0.068337 -0.418046 -0.382898 0.012809 -0.367732 -0.255476 -0.239270 0.228171 0.226151 0.214090 0.240927 0.226154 0.240923 0.214089 0.237893 0.255530 0.284851 0.229452 0.236112</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.237092 0.025720 0.512459 0.080116 -0.021373 -0.021394 0.068337 -0.180152 -0.127368 0.012809 -0.082881 -0.026024 -0.003158</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.75780954e-01 -1.64662620e+00 -1.29276018e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.58051263e+02 -3.51469468e+00 1.52276648e+02 -6.17885892e-04 -1.43891673e-05 7.08521370e+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">-0.0007 -0.0004 0.0004 2.5947 6.2884 9.6128 54.2401 106.6470 165.5077</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="69">54.2230 106.6320 165.5003 206.4443 230.4458 248.2437 252.3165 295.9900 313.7535 326.6974 408.0059 452.7147 458.9073 478.1407 518.7725 551.6909 557.1429 672.0448 680.1365 720.5088 764.2800 770.1448 778.1019 848.3707 885.1331 896.8925 928.3978 930.4595 975.9867 1000.9949 1006.4021 1010.6625 1029.2361 1057.3925 1089.2906 1115.1361 1128.5898 1162.1362 1177.8194 1188.3560 1251.3053 1297.3102 1310.4428 1372.3410 1375.9047 1383.5395 1400.1545 1439.4564 1462.7007 1464.0267 1468.8271 1478.6791 1487.0757 1553.1900 1576.3161 1615.0348 1645.7011 2981.0881 2983.7385 3076.2015 3080.6247 3090.2167 3092.1432 3095.7069 3122.8387 3137.6757 3149.9432 3151.2877 3165.3789</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">3.7594 3.9789 2.9291 1.9857 1.5841 1.4379 1.7784 2.8620 3.1440 4.9696 2.9368 5.2314 5.8157 2.9315 3.8603 3.0872 5.2040 5.6971 2.8853 5.7725 5.2435 2.7042 1.2804 1.9978 2.1299 1.5049 2.2599 1.5438 1.3910 1.2685 1.3394 1.3171 2.8014 3.6786 1.7141 3.6314 1.6754 1.3416 1.1089 2.2493 1.7714 2.0224 2.5185 1.7828 1.1689 6.0414 1.3199 2.4462 1.0481 1.0502 2.0280 1.0574 1.2276 8.8657 7.2560 6.4711 7.6498 1.0343 1.0347 1.1000 1.0988 1.0880 1.1012 1.1004 1.0858 1.0895 1.0938 1.0963 1.1002</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0065 0.0267 0.0473 0.0499 0.0496 0.0522 0.0667 0.1477 0.1824 0.3125 0.2880 0.6317 0.7216 0.3949 0.6121 0.5536 0.9517 1.5160 0.7864 1.7656 1.8046 0.9450 0.4567 0.8472 0.9832 0.7132 1.1476 0.7875 0.7806 0.7489 0.7993 0.7927 1.7484 2.4233 1.1983 2.6606 1.2573 1.0676 0.9063 1.8715 1.6341 2.0054 2.5482 1.9783 1.3037 6.8135 1.5246 2.9864 1.3212 1.3262 2.5779 1.3622 1.5995 12.6013 10.6226 9.9447 12.2068 5.4158 5.4271 6.1330 6.1441 6.1213 6.2034 6.2135 6.2387 6.3198 6.3943 6.4146 6.4952</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.8254 2.9377 0.0288 2.1873 0.5040 0.8315 0.8404 1.6885 0.3761 5.7202 2.0969 2.8396 2.2583 0.0104 0.6991 7.4887 10.8147 0.3687 1.2189 2.2537 1.5951 0.0413 108.4568 19.2750 0.5329 0.0502 14.9623 0.8162 1.8900 1.8849 0.4446 0.2420 17.6522 2.5066 15.3938 3.8623 8.1364 28.5249 0.6664 1.6195 2.4789 49.2952 40.1267 18.2800 13.9208 12.3710 8.4785 16.0401 0.0174 6.2833 0.8360 17.0095 24.6933 137.0132 22.2094 12.9488 82.9893 21.3790 40.5402 1.2266 38.8466 34.5907 14.9352 27.2620 3.9040 15.8184 8.3320 21.9328 25.7514</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5175">0.00 0.00 0.22 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.19 -0.08 0.18 0.10 0.08 -0.18 0.10 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.30 -0.11 0.19 0.24 -0.08 0.16 0.15 -0.13 0.33 0.01 0.11 -0.19 0.24 0.13 -0.33 0.01 0.08 -0.16 0.15 0.00 0.00 -0.18 0.00 0.00 -0.20 0.00 0.00 0.13 0.00 0.00 -0.14 0.00 0.00 0.03 0.00 0.00 0.21 0.00 0.00 0.02 0.00 0.00 0.10 0.00 0.00 -0.06 0.13 0.04 -0.02 -0.13 -0.04 -0.02 0.00 0.00 -0.05 0.00 0.00 0.21 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.23 0.00 0.00 0.06 0.00 0.00 -0.22 0.00 0.00 -0.13 0.12 0.04 0.05 0.14 0.02 -0.16 0.25 0.08 0.01 -0.12 -0.04 0.05 -0.25 -0.08 0.01 -0.14 -0.02 -0.16 0.00 0.00 0.39 0.00 0.00 -0.07 0.00 0.00 -0.37 0.00 0.00 0.13 0.00 0.00 -0.39 0.00 0.00 0.13 0.00 0.00 -0.05 0.00 0.00 -0.13 0.00 0.00 0.02 -0.13 -0.04 -0.02 0.13 0.04 -0.02 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 0.19 0.00 0.00 0.08 0.00 0.00 0.09 0.03 -0.08 -0.17 -0.15 0.12 0.20 -0.37 -0.20 -0.04 -0.03 0.08 -0.17 0.38 0.20 -0.04 0.15 -0.12 0.21 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 -0.17 0.00 0.00 0.39 0.00 0.00 0.17 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 0.00 -0.01 0.08 -0.03 0.01 -0.08 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.01 -0.27 0.14 0.20 0.01 -0.18 -0.18 0.21 0.34 -0.06 0.27 -0.14 0.20 -0.21 -0.34 -0.06 -0.01 0.18 -0.18 0.00 0.00 -0.02 0.00 0.00 0.39 0.00 0.00 -0.07 0.00 0.00 0.15 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.05 0.03 0.08 -0.02 -0.03 -0.08 -0.02 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.14 0.37 0.00 -0.14 0.00 0.43 0.15 -0.25 -0.11 -0.04 -0.37 0.00 -0.14 0.25 0.11 -0.04 0.00 -0.43 0.15 0.00 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                             units="nonsi:hartree">-538.807060</scalar>
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               </property>
               <property>
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            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000040783 -0.000047107 -0.000014703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000234975 0.000054784 0.000000004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000057762 0.000038681 -0.000000077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000019044 0.000004540 0.000000602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000023904 -0.000033286 -0.000000573</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000024284 -0.000002254 0.000000678</array>
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                        id="a2"
                        x3="-1.416181"
                        y3="0.900317"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.097829"
                        y3="0.638143"
                        z3="0.000021"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.226126"
                        y3="-0.381982"
                        z3="-0.000296"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.82246"
                        y3="1.715305"
                        z3="1.274291"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.822479"
                        y3="1.716032"
                        z3="-1.273732"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.636787"
                        y3="-0.682133"
                        z3="-0.000266"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.003665"
                        y3="1.730501"
                        z3="0.000373"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.707483"
                        y3="-1.642216"
                        z3="-0.000581"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.250435"
                        y3="-1.888747"
                        z3="-0.000779"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.043472"
                        y3="-0.885129"
                        z3="-0.000156"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.398181"
                        y3="1.524956"
                        z3="0.000467"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.925231"
                        y3="0.208595"
                        z3="0.000208"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.317637"
                        y3="-0.242681"
                        z3="-0.00025"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.318195"
                        y3="2.697726"
                        z3="1.287331"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.914072"
                        y3="1.89199"
                        z3="1.284709"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.547049"
                        y3="1.171414"
                        z3="2.194379"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.318251"
                        y3="2.69848"
                        z3="-1.286244"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.547091"
                        y3="1.172682"
                        z3="-2.194148"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.914094"
                        y3="1.892706"
                        z3="-1.284021"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.61821"
                        y3="2.756382"
                        z3="0.000593"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.348995"
                        y3="-2.530736"
                        z3="-0.000737"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.405918"
                        y3="-1.918595"
                        z3="-0.000392"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.07505"
                        y3="2.38681"
                        z3="0.000746"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.008677"
                        y3="0.048413"
                        z3="0.000274"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12O/c1-12(2)8-7-11(13)9-5-3-4-6-10(9)12/h3-8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,13,12,11,8,9,4,7,3,10,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25O1CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s1s7s9;s7;s8;s11s12;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
