<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103784</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.7096"
                        y3="-2.3226"
                        z3="-0.3083"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.4366"
                        y3="-0.0201"
                        z3="-0.7158"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.6640"
                        y3="-0.0694"
                        z3="0.1790"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6269"
                        y3="1.2859"
                        z3="-0.5443"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4614"
                        y3="-1.1320"
                        z3="-0.3721"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.7613"
                        y3="0.8181"
                        z3="-0.2419"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.8557"
                        y3="-0.5634"
                        z3="-0.1331"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.6564"
                        y3="1.0321"
                        z3="-0.1973"/>
                  <atom elementType="C" id="a9" x3="2.2690" y3="0.0524" z3="1.6517"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8896"
                        y3="1.6004"
                        z3="-0.0555"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.0389"
                        y3="-1.2175"
                        z3="0.1574"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1026"
                        y3="0.9676"
                        z3="0.2371"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.1759"
                        y3="-0.4316"
                        z3="0.3430"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.7194"
                        y3="-0.1411"
                        z3="-1.7694"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.1627"
                        y3="-1.0379"
                        z3="0.0439"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.6311"
                        y3="1.8463"
                        z3="-1.4866"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.9814"
                        y3="1.9557"
                        z3="0.2416"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.2595"
                        y3="2.0351"
                        z3="-0.0135"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.5763"
                        y3="0.9313"
                        z3="0.3890"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.9302"
                        y3="0.9630"
                        z3="-1.2555"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.8428"
                        y3="1.0249"
                        z3="1.9115"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1599"
                        y3="-0.0716"
                        z3="2.2794"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.5639"
                        y3="-0.7259"
                        z3="1.9590"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.8400"
                        y3="2.6816"
                        z3="-0.1317"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.0909"
                        y3="-2.2971"
                        z3="0.2384"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.9987"
                        y3="1.5642"
                        z3="0.3862"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.1276"
                        y3="-0.9032"
                        z3="0.5723"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <formula concise="C 12 H 14 O 1"/>
               <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/C12H14O/c1-8(2)11-7-9-5-3-4-6-10(9)12(11)13/h3-6,8,11H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,12,13,10,11,4,3,6,7,2,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:27O1CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s4;s5s6;s3;s3;s6;s7;s10;s11s12;s2;s3;s4;s4;s8;s8;s8;s9;s9;s9;s10;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-4030.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=000103784.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000103784</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 2 2 3 3 3 4 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">5 3 4 5 14 8 9 15 6 16 17 7 7 10 11 18 19 20 21 22 23 12 24 13 25 13 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2179 1.5197 1.5462 1.5184 1.0976 1.5296 1.5296 1.0977 1.4958 1.0964 1.0918 1.4544 1.389 1.3856 1.3828 1.0942 1.0955 1.0952 1.0931 1.0969 1.0942 1.3991 1.085 1.3946 1.0839 1.4051 1.0868 1.0866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">3 3 3 4 4 5 2 2 2 8 8 9 2 2 2 6 6 16 1 1 2 4 4 7 5 5 6 3 3 3 18 18 19 3 3 3 21 21 22 6 6 12 7 7 13 10 10 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">4 5 14 5 14 14 8 9 15 9 15 15 6 16 17 16 17 17 2 7 7 7 10 10 6 11 11 18 19 20 19 20 20 21 22 23 22 23 23 12 24 24 13 25 25 13 26 26 12 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">112.646 111.2037 110.7028 104.8978 109.5434 107.5804 110.8411 110.8385 108.8491 110.3072 108.0787 107.8227 104.1388 109.5366 115.3412 109.7048 110.3461 107.6897 126.6457 123.9288 109.4234 112.9526 127.3276 119.7146 108.3265 128.6437 123.0298 112.5459 110.296 110.7597 107.3991 108.1077 107.5398 113.6003 109.4043 112.343 106.3348 108.3491 106.3951 118.6059 121.0607 120.3332 117.3225 121.8636 120.8139 120.7561 119.6873 119.5566 120.5709 119.8399 119.5892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">4 4 4 5 5 5 14 14 14 3 3 3 5 5 5 14 14 14 3 3 4 4 14 14 2 2 2 9 9 9 15 15 15 2 2 2 8 8 8 15 15 15 2 2 16 16 17 17 1 1 2 2 4 4 10 10 4 4 7 7 5 5 6 6 6 6 24 24 7 7 25 25 10 10 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">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 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">8 9 15 8 9 15 8 9 15 6 16 17 6 16 17 6 16 17 1 7 1 7 1 7 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 10 7 10 7 10 6 11 6 11 5 11 5 11 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-63.993 58.8435 177.2676 178.5776 -58.5859 59.8383 59.0425 -178.121 -59.6968 -126.0222 116.6982 -4.9563 -4.9229 -122.2025 116.143 110.297 -6.9826 -128.6371 -53.6819 126.8305 -175.7259 4.7865 67.6966 -111.791 65.3351 -174.7482 -55.8134 -57.8086 62.1081 -178.9571 -175.4609 -55.5443 63.3906 -66.1536 175.2069 57.2814 56.9917 -61.6479 -179.5733 174.8018 56.1622 -61.7632 3.6828 -177.1635 120.8458 -60.0004 -120.6614 58.4924 177.8391 -2.1239 -2.6564 177.3806 -0.7429 179.2226 -179.9681 -0.0026 -179.2271 0.6652 -0.1243 179.7679 -179.9313 -0.0088 0.1106 -179.9668 0.1425 -179.9712 -179.7506 0.1357 -0.0909 179.9551 179.9857 0.0317 -0.0338 179.9204 -179.9202 0.0339</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">162</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5412 LenP2D= 18877.</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= 158 RedAO= T EigKep= 5.38D-04 NBF= 158</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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 9 out of a maximum of 162</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="75">0.00089 0.00333 0.00375 0.00565 0.01210 0.01545 0.01947 0.02053 0.02090 0.02101 0.02194 0.02216 0.02240 0.02576 0.03556 0.03906 0.04209 0.04453 0.04633 0.05030 0.05331 0.05456 0.05538 0.05610 0.05741 0.06166 0.08411 0.09105 0.14795 0.15624 0.15803 0.15990 0.16000 0.16000 0.16003 0.16011 0.16023 0.16032 0.16099 0.17174 0.17646 0.20800 0.21984 0.22621 0.24450 0.24592 0.24964 0.25523 0.28840 0.29509 0.29694 0.31055 0.32389 0.33517 0.33929 0.34044 0.34143 0.34195 0.34244 0.34317 0.34373 0.34524 0.34634 0.35185 0.35224 0.35414 0.35528 0.37076 0.40626 0.42819 0.45111 0.46478 0.47561 0.49177 0.90406</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.09249976D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00094112 0.00000040</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000129 0.00000127</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="155">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="155">2.38438 2.94518 2.94824 2.92945 2.09987 2.92180 2.92370 2.09593 2.88106 2.08875 2.09177 2.80852 2.67975 2.66592 2.67215 2.09216 2.08944 2.09099 2.09164 2.08914 2.08758 2.67527 2.07132 2.66518 2.06969 2.68679 2.07155 2.07013 2.04599 1.96303 1.86197 1.83901 1.89870 1.84514 1.93664 1.96976 1.84034 1.94348 1.89471 1.87340 1.83362 1.96027 1.94030 1.94951 1.92383 1.85793 2.18463 2.21481 1.88371 1.94210 2.25225 2.08871 1.91543 2.24084 2.12691 1.94272 1.93294 1.94473 1.87580 1.88210 1.88277 1.95358 1.92196 1.94396 1.87167 1.88995 1.87972 2.07398 2.11064 2.09857 2.06479 2.09254 2.12585 2.11454 2.08684 2.08181 2.09741 2.09897 2.08680 -1.15373 1.04151 3.08129 2.99371 -1.09423 0.94556 0.97838 -3.10957 -1.06978 -2.33388 1.82662 -0.25311 -0.13545 -2.25813 1.94532 1.83627 -0.28640 -2.36614 -0.77504 2.37516 -3.02374 0.12646 1.25043 -1.88255 1.11230 -3.08516 -0.98932 -1.09753 0.98820 3.08404 3.12695 -1.07050 1.02533 -1.12034 3.08254 0.99834 1.07121 -1.00909 -3.09330 -3.14046 1.06242 -1.02178 0.10227 -3.05706 2.23196 -0.92737 -1.98949 1.13436 3.08332 -0.05657 -0.06707 3.07622 -0.02345 3.11658 3.13400 -0.00916 -3.11895 0.02036 0.00362 -3.14026 -3.13521 0.00232 0.00826 -3.13739 0.00246 -3.14079 -3.13686 0.00307 -0.00203 3.13735 -3.13947 -0.00009 -0.00328 3.14052 3.13997 0.00058</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="155">0.00004 -0.00005 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="155">0.00003 -0.00023 0.00010 0.00007 0.00007 0.00006 0.00004 0.00006 0.00001 -0.00003 0.00004 0.00010 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00011 0.00022 0.00000 -0.00004 -0.00010 -0.00023 0.00008 0.00006 0.00000 -0.00005 -0.00007 -0.00003 -0.00002 0.00002 -0.00021 0.00010 0.00003 0.00008 0.00002 0.00004 -0.00006 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00006 -0.00005 0.00001 0.00006 0.00000 0.00004 -0.00011 0.00004 -0.00007 0.00008 0.00001 0.00006 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00008 0.00008 -0.00019 -0.00014 -0.00014 -0.00003 0.00002 0.00001 -0.00081 -0.00093 -0.00090 -0.00048 -0.00059 -0.00056 -0.00080 -0.00092 -0.00089 0.00055 0.00078 0.00029 0.00052 0.00052 0.00075 0.00033 0.00033 0.00036 0.00022 0.00022 0.00025 0.00032 0.00033 0.00036 -0.00036 -0.00041 -0.00047 -0.00024 -0.00029 -0.00035 -0.00037 -0.00042 -0.00048 0.00028 0.00027 0.00034 0.00033 0.00052 0.00051 -0.00014 -0.00005 -0.00037 -0.00028 0.00006 -0.00003 0.00007 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00008 -0.00008 0.00002 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="155">0.00001 -0.00009 -0.00001 0.00001 0.00002 0.00000 0.00004 -0.00003 -0.00008 0.00001 -0.00004 -0.00011 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00009 0.00008 0.00005 -0.00002 -0.00008 -0.00015 0.00004 0.00005 0.00010 -0.00008 -0.00006 -0.00005 -0.00002 -0.00009 0.00012 -0.00007 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00030 -0.00033 -0.00031 -0.00041 -0.00044 -0.00042 -0.00030 -0.00033 -0.00031 -0.00034 -0.00019 -0.00019 -0.00019 -0.00004 -0.00004 -0.00041 -0.00026 -0.00025 0.00049 0.00040 0.00034 0.00025 0.00050 0.00041 -0.00051 -0.00052 -0.00048 -0.00054 -0.00055 -0.00051 -0.00040 -0.00040 -0.00037 -0.00012 -0.00010 -0.00013 -0.00009 -0.00007 -0.00010 -0.00024 -0.00022 -0.00024 0.00008 -0.00001 -0.00009 -0.00018 -0.00010 -0.00018 -0.00030 -0.00019 -0.00021 -0.00010 0.00008 -0.00002 0.00016 0.00006 0.00002 0.00000 -0.00007 -0.00009 -0.00012 -0.00015 0.00000 -0.00003 0.00002 0.00000 0.00004 0.00003 -0.00005 -0.00002 -0.00002 0.00001 0.00004 0.00001 0.00005 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="155">0.00004 -0.00031 0.00009 0.00009 0.00009 0.00006 0.00008 0.00003 -0.00007 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00019 0.00030 0.00005 -0.00005 -0.00018 -0.00038 0.00012 0.00011 0.00010 -0.00012 -0.00013 -0.00008 -0.00003 -0.00008 -0.00010 0.00002 0.00012 0.00007 0.00001 0.00005 -0.00006 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00009 -0.00005 -0.00001 0.00008 0.00001 0.00009 -0.00013 0.00002 -0.00006 0.00009 0.00001 0.00009 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00000 -0.00004 0.00004 -0.00026 -0.00025 -0.00023 -0.00060 -0.00059 -0.00057 -0.00033 -0.00032 -0.00030 -0.00116 -0.00112 -0.00109 -0.00067 -0.00063 -0.00060 -0.00121 -0.00117 -0.00114 0.00104 0.00118 0.00063 0.00077 0.00103 0.00117 -0.00018 -0.00018 -0.00012 -0.00033 -0.00033 -0.00026 -0.00008 -0.00008 -0.00001 -0.00048 -0.00051 -0.00060 -0.00033 -0.00036 -0.00045 -0.00061 -0.00064 -0.00073 0.00035 0.00026 0.00024 0.00015 0.00042 0.00033 -0.00044 -0.00024 -0.00058 -0.00038 0.00014 -0.00005 0.00023 0.00004 0.00004 -0.00001 -0.00006 -0.00011 -0.00020 -0.00023 0.00002 0.00000 0.00002 -0.00001 0.00007 0.00004 -0.00006 -0.00004 -0.00003 -0.00001 0.00004 0.00002 0.00007 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="155">2.38442 2.94487 2.94833 2.92953 2.09996 2.92186 2.92378 2.09596 2.88099 2.08873 2.09177 2.80852 2.67976 2.66592 2.67215 2.09217 2.08943 2.09100 2.09164 2.08910 2.08759 2.67527 2.07133 2.66519 2.06969 2.68677 2.07156 2.07013 2.04618 1.96333 1.86203 1.83896 1.89851 1.84477 1.93676 1.96987 1.84044 1.94336 1.89458 1.87332 1.83358 1.96019 1.94021 1.94953 1.92395 1.85800 2.18464 2.21486 1.88365 1.94211 2.25225 2.08869 1.91544 2.24082 2.12692 1.94262 1.93289 1.94472 1.87588 1.88210 1.88285 1.95346 1.92197 1.94390 1.87176 1.88996 1.87981 2.07399 2.11061 2.09858 2.06479 2.09252 2.12588 2.11454 2.08680 2.08184 2.09741 2.09893 2.08685 -1.15400 1.04126 3.08107 2.99311 -1.09481 0.94499 0.97804 -3.10988 -1.07008 -2.33504 1.82551 -0.25419 -0.13612 -2.25876 1.94472 1.83506 -0.28758 -2.36728 -0.77400 2.37634 -3.02311 0.12723 1.25146 -1.88139 1.11211 -3.08534 -0.98944 -1.09786 0.98787 3.08377 3.12688 -1.07058 1.02532 -1.12082 3.08203 0.99774 1.07088 -1.00945 -3.09374 -3.14107 1.06178 -1.02251 0.10262 -3.05681 2.23220 -0.92722 -1.98907 1.13469 3.08288 -0.05681 -0.06766 3.07584 -0.02330 3.11653 3.13423 -0.00912 -3.11890 0.02035 0.00356 -3.14037 -3.13541 0.00209 0.00829 -3.13740 0.00248 -3.14081 -3.13679 0.00311 -0.00209 3.13731 -3.13951 -0.00011 -0.00324 3.14053 3.14005 0.00063</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">0.000047 0.000007 0.004066 0.000941</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">-5.382471e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 2 2 3 3 3 4 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">5 3 4 5 14 8 9 15 6 16 17 7 7 10 11 18 19 20 21 22 23 12 24 13 25 13 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2618 1.5585 1.5601 1.5502 1.1112 1.5462 1.5472 1.1091 1.5246 1.1053 1.1069 1.4862 1.4181 1.4107 1.414 1.1071 1.1057 1.1065 1.1068 1.1055 1.1047 1.4157 1.0961 1.4104 1.0952 1.4218 1.0962 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">3 3 3 4 4 5 2 2 2 8 8 9 2 2 2 6 6 16 1 1 2 4 4 7 5 5 6 3 3 3 18 18 19 3 3 3 21 21 22 6 6 12 7 7 13 10 10 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">4 5 14 5 14 14 8 9 15 9 15 15 6 16 17 16 17 17 2 7 7 7 10 10 6 11 11 18 19 20 19 20 20 21 22 23 22 23 23 12 24 24 13 25 25 13 26 26 12 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">117.2264 112.4735 106.6833 105.3677 108.7874 105.7189 110.9612 112.8587 105.444 111.3532 108.5587 107.3378 105.0584 112.3153 111.1712 111.6985 110.2276 106.4513 125.1699 126.8993 107.9286 111.2739 129.0446 119.674 109.7463 128.3906 121.863 111.3094 110.7494 111.4247 107.4756 107.8362 107.8747 111.9322 110.12 111.3808 107.2388 108.286 107.6999 118.8302 120.9305 120.2391 118.3037 119.8935 121.8024 121.1543 119.5669 119.2787 120.1728 120.2622 119.5649</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">4 4 4 5 5 5 14 14 14 3 3 3 5 5 5 14 14 14 3 3 4 4 14 14 2 2 2 9 9 9 15 15 15 2 2 2 8 8 8 15 15 15 2 2 16 16 17 17 1 1 2 2 4 4 10 10 4 4 7 7 5 5 6 6 6 6 24 24 7 7 25 25 10 10 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">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 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">8 9 15 8 9 15 8 9 15 6 16 17 6 16 17 6 16 17 1 7 1 7 1 7 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 10 7 10 7 10 6 11 6 11 5 11 5 11 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-66.1041 59.674 176.5452 171.5271 -62.6947 54.1764 56.0568 -178.1651 -61.2939 -133.7217 104.6578 -14.502 -7.7607 -129.3813 111.4589 105.2107 -16.4098 -135.5696 -44.4066 136.0868 -173.2475 7.2458 71.6444 -107.8623 63.73 -176.7666 -56.6839 -62.8839 56.6196 176.7023 179.1611 -61.3354 58.7473 -64.1908 176.6165 57.2004 61.376 -57.8167 -177.2328 -179.9352 60.8722 -58.5439 5.8595 -175.1569 127.8818 -53.1346 -113.9895 64.9941 176.6613 -3.2415 -3.843 176.2542 -1.3434 178.5669 179.5652 -0.5246 -178.7026 1.1663 0.2074 -179.9238 -179.6342 0.1328 0.4735 -179.7594 0.1408 -179.9542 -179.729 0.176 -0.1162 179.7569 -179.8786 -0.0054 -0.1877 179.9383 179.9071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.7096"
                                 y3="-2.3226"
                                 z3="-0.3083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.4366"
                                 y3="-0.0201"
                                 z3="-0.7158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.6640"
                                 y3="-0.0694"
                                 z3="0.1790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.6269"
                                 y3="1.2859"
                                 z3="-0.5443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.4614"
                                 y3="-1.1320"
                                 z3="-0.3721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.7613"
                                 y3="0.8181"
                                 z3="-0.2419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.8557"
                                 y3="-0.5634"
                                 z3="-0.1331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.6564"
                                 y3="1.0321"
                                 z3="-0.1973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.2690" y3="0.0524" z3="1.6517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.8896"
                                 y3="1.6004"
                                 z3="-0.0555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0389"
                                 y3="-1.2175"
                                 z3="0.1574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.1026"
                                 y3="0.9676"
                                 z3="0.2371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.1759"
                                 y3="-0.4316"
                                 z3="0.3430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.7194"
                                 y3="-0.1411"
                                 z3="-1.7694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.1627"
                                 y3="-1.0379"
                                 z3="0.0439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.6311"
                                 y3="1.8463"
                                 z3="-1.4866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.9814"
                                 y3="1.9557"
                                 z3="0.2416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.2595"
                                 y3="2.0351"
                                 z3="-0.0135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.5763"
                                 y3="0.9313"
                                 z3="0.3890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.9302"
                                 y3="0.9630"
                                 z3="-1.2555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.8428"
                                 y3="1.0249"
                                 z3="1.9115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.1599"
                                 y3="-0.0716"
                                 z3="2.2794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.5639"
                                 y3="-0.7259"
                                 z3="1.9590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.8400"
                                 y3="2.6816"
                                 z3="-0.1317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.0909"
                                 y3="-2.2971"
                                 z3="0.2384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.9987"
                                 y3="1.5642"
                                 z3="0.3862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.1276"
                                 y3="-0.9032"
                                 z3="0.5723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O/c1-8(2)11-7-9-5-3-4-6-10(9)12(11)13/h3-6,8,11H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,12,13,10,11,4,3,6,7,2,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:27O1CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s4;s5s6;s3;s3;s6;s7;s10;s11s12;s2;s3;s4;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6287920 0.5740953 0.4813239</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  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>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="158">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="158">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|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="158">1.13244 0.85922 0.97323 0.83653 1.31925 1.09623 0.98942 0.41506 0.20010 0.34369 1.17425 0.81397 0.72449 0.57921 0.89452 0.85299 0.91412 0.05060 -0.00719 0.18944 1.17429 0.81416 0.72748 0.53609 0.86442 0.91281 0.85661 0.06068 0.11166 0.00589 1.17418 0.81412 0.72118 0.65477 0.87150 0.90612 0.93365 0.12191 0.15750 0.24179 1.17455 0.81359 0.79279 0.32576 0.92928 0.88797 0.69145 0.17715 0.10307 0.17416 1.17436 0.81370 0.76191 0.37417 0.92241 0.93741 0.74812 -0.08299 -0.15455 0.18224 1.17426 0.81369 0.75749 0.40095 0.92899 0.93337 0.80025 -0.00402 -0.16370 0.21580 1.17422 0.81427 0.72572 0.69129 0.90502 0.89745 0.92101 0.19470 0.18093 0.22643 1.17421 0.81429 0.72444 0.69228 0.92511 0.92673 0.87693 0.22080 0.23550 0.14321 1.17432 0.81400 0.75093 0.53358 0.92028 0.94931 0.77727 0.02507 0.22574 0.23126 1.17435 0.81397 0.75621 0.52862 0.91981 0.96655 0.74734 0.06434 0.21078 0.20738 1.17442 0.81410 0.75991 0.51185 0.93371 0.92864 0.74784 0.11168 0.01541 0.22836 1.17438 0.81413 0.75556 0.51689 0.93653 0.91932 0.76755 0.12556 -0.01984 0.23949 0.51639 0.21937 0.51921 0.23894 0.51536 0.24521 0.51656 0.24220 0.51721 0.26460 0.51498 0.26403 0.51625 0.26667 0.51757 0.27147 0.51456 0.26527 0.51618 0.23670 0.52092 0.22832 0.51683 0.20099 0.51992 0.24577 0.51980 0.24159</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7898 3.3962 0.0121</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4869</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.8965 -81.5039 -78.1062</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.6258 -1.5323 -1.6207</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.2723 -5.3350 -1.9373 2.6258 -1.5323 -1.6207</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-50.7537 15.7167 -13.2794 -28.6520 -5.7652 6.8274 0.8988 -5.6699 1.5509 0.0555</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2184.8124 -733.4807 -297.9486 -47.0038 -28.5128 -8.9774 -3.6154 -10.1093 3.8776 -490.3417 -451.3915 -169.7831 0.4141 -1.8754 -6.7651</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="0.75469"
                                 y3="-2.339948"
                                 z3="-0.171686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.405122"
                                 y3="0.035771"
                                 z3="-0.597525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.736336"
                                 y3="-0.06012"
                                 z3="0.207253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.564681"
                                 y3="1.340007"
                                 z3="-0.434207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.43043"
                                 y3="-1.124623"
                                 z3="-0.27108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.868331"
                                 y3="0.864038"
                                 z3="-0.223704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.930356"
                                 y3="-0.548342"
                                 z3="-0.113068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.761892"
                                 y3="0.982875"
                                 z3="-0.293729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.523639"
                                 y3="0.048162"
                                 z3="1.735887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.050751"
                                 y3="1.62573"
                                 z3="-0.114592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.1499"
                                 y3="-1.226278"
                                 z3="0.116321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.27704"
                                 y3="0.954492"
                                 z3="0.108664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.329811"
                                 y3="-0.461477"
                                 z3="0.225811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.670868"
                                 y3="-0.086842"
                                 z3="-1.669497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.134382"
                                 y3="-1.074384"
                                 z3="-0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.649173"
                                 y3="2.006412"
                                 z3="-1.311984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.90492"
                                 y3="1.928033"
                                 z3="0.43971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.401935"
                                 y3="2.015681"
                                 z3="-0.12209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.724165"
                                 y3="0.873656"
                                 z3="0.239791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.958955"
                                 y3="0.86819"
                                 z3="-1.376489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.123766"
                                 y3="1.037884"
                                 z3="2.028566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.48552"
                                 y3="-0.085817"
                                 z3="2.264109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.828496"
                                 y3="-0.728528"
                                 z3="2.101794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.026778"
                                 y3="2.718378"
                                 z3="-0.198115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.159998"
                                 y3="-2.318238"
                                 z3="0.200289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.203303"
                                 y3="1.534442"
                                 z3="0.194628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.292801"
                                 y3="-0.953953"
                                 z3="0.399486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O/c1-8(2)11-7-9-5-3-4-6-10(9)12(11)13/h3-6,8,11H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,12,13,10,11,4,3,6,7,2,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:27O1CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s4;s5s6;s3;s3;s6;s7;s10;s11s12;s2;s3;s4;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.499689 0.000000 3.044360 1.558522 0.000000 3.694197 1.560143 2.662313 0.000000 1.261760 1.550196 2.584409 2.473669 0.000000 3.591995 2.448338 3.746120 1.524592 2.375667 0.000000 2.460217 2.455676 3.712896 2.429842 1.486205 1.418064 0.000000 4.483225 2.558058 1.546152 3.220161 3.942169 4.632277 4.939074 0.000000 3.531442 2.587672 1.547154 3.196200 3.128077 4.001389 3.962895 2.554663 0.000000 4.858020 3.834612 5.085457 2.650335 3.707450 1.410743 2.445788 5.850826 5.180544 0.000000 3.124077 3.839340 5.024291 3.775957 2.611229 2.475370 1.414038 6.324380 5.107755 2.863058 0.000000 5.214094 4.823421 6.099167 3.898994 4.267582 2.433214 2.795461 7.050481 6.092386 1.415694 2.454844 0.000000 4.513292 4.831639 6.079438 4.341433 3.850464 2.831596 2.424824 7.255916 6.066542 2.471498 1.410353 1.421787 0.000000 2.856450 1.111206 2.158269 2.187576 2.138048 3.072787 3.066238 2.722023 3.513130 4.381903 4.368722 5.359853 5.360908 0.000000 2.700749 2.140040 1.109119 3.552626 2.717967 4.453001 4.100194 2.170792 2.155591 5.847165 5.287745 6.725659 6.497111 2.429854 0.000000 4.494692 2.228303 3.306794 1.105317 3.306767 2.189107 3.234050 3.431252 4.078957 2.977961 4.508342 4.305801 4.928245 2.356562 4.169983 0.000000 4.314166 2.215110 2.713093 1.106918 3.170026 2.171778 3.131491 3.097345 2.798972 3.022354 4.402974 4.306525 4.867078 3.015816 3.765421 1.771999 0.000000 5.097241 2.851901 2.204640 2.933251 4.325916 4.424000 5.034187 1.107121 2.845104 5.466617 6.433507 6.766689 7.181487 3.132357 3.104027 2.998939 2.560935 0.000000 5.123797 3.524087 2.196465 4.239465 4.763430 5.611678 5.841249 1.105686 2.786047 6.825737 7.188723 8.002687 8.163902 3.727004 2.525825 4.505186 3.967154 1.784229 0.000000 4.691590 2.796742 2.205629 3.554097 4.200443 4.963025 5.244822 1.106507 3.524127 6.187311 6.628227 7.387337 7.580336 2.496654 2.519547 3.500624 3.707962 1.789001 1.788278 0.000000 4.257373 2.901212 2.213150 2.930405 3.582205 3.749078 4.053439 2.842452 1.106846 4.729194 5.200705 5.732511 5.936287 3.891759 3.098108 3.777797 2.191442 2.686099 3.160500 3.871836 0.000000 4.297864 3.540027 2.189199 4.224357 4.103642 5.103671 5.036354 2.785861 1.105524 6.264017 6.137720 7.173591 7.123518 4.332000 2.495386 5.021029 3.747469 3.180759 2.559823 3.793182 1.781168 0.000000 2.986376 2.837203 2.204592 3.508186 2.782447 3.900908 3.542505 3.522137 1.104698 5.050094 4.474092 5.733377 5.495339 3.828739 2.498534 4.530406 3.266930 3.866788 3.797228 4.380276 1.792416 1.784699 0.000000 5.772688 4.374225 5.529161 2.944708 4.562000 2.186603 3.446859 6.043990 5.619316 1.096098 3.959083 2.183704 3.462526 4.868964 6.407952 2.984680 3.102631 5.474531 7.012132 6.375011 5.000918 6.656688 5.659848 0.000000 2.938408 4.346027 5.391960 4.605347 2.890886 3.460499 2.177784 6.797807 5.467574 3.958026 1.095230 3.459326 2.194692 4.811524 5.442221 5.374105 5.242314 7.058462 7.588244 7.076803 5.740800 6.412093 4.695848 5.054104 0.000000 6.302918 5.859006 7.120490 4.813201 5.362741 3.427314 3.891639 7.999190 7.059480 2.176564 3.441536 1.096218 2.178911 6.372551 7.790089 5.102858 5.129222 7.627027 8.952003 8.338750 6.606186 8.125638 6.718699 2.508627 4.360994 0.000000 5.265395 5.868553 7.088346 5.436215 4.773646 3.926888 3.425386 8.313238 7.018123 3.456274 2.178615 2.181401 1.095466 6.371649 7.438896 6.009658 5.943379 8.264365 9.201702 8.635147 6.913295 8.045667 6.357590 4.356375 2.539645 2.498417 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6224117 0.5272877 0.4447981</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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 5671 NPrTT= 28756 LenC2= 5376 LenP2D= 18647.</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= 158 RedAO= T EigKep= 5.91D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 155 155 155 155 156 MxSgAt= 27 MxSgA2= 27.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-539.892705420472</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.992552440370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099847019897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.100881254521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108328814151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.175254912414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.925626342107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.046414527046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.871159614632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.168730616697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122316089652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.170824116682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002093499985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.171104498575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000280381893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.171165808997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061310422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.171142508103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023300895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.171142298265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000209838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.171142800991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000502727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.171142879045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.171142905484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.171142906759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.171142906866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.171142906872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-540.171142907</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.383290742490e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.815401161722e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.574865211916e+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=81000793.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95392 IEndB=       95392 NGot=   402653184 MDV=   323662152</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323662152 LenY=   323636747</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=  12561 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">-3.10748242e-01 1.33618536e+00 4.75195032e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022500751 -0.066503106 0.001901355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001376944 0.010087878 0.002166962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008302893 0.004049927 0.005017878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002539364 -0.001913602 -0.015325336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012329497 0.030636986 -0.005472683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002651964 0.013939161 0.000961734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009933978 0.002684217 -0.002572914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006360343 -0.002607070 -0.001746126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006785462 -0.005991036 0.009080296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007673901 0.012066713 0.000884609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012907761 -0.009410145 0.003509999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007404832 0.004733792 0.001286163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011473841 -0.004469257 0.002738309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004542150 -0.001487250 -0.005564236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000934829 -0.006921457 -0.001829801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000834760 0.007433184 -0.003546430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005916376 0.003291423 0.004191396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003579325 0.006190898 0.001073660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005974772 0.000280978 0.003658959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002373806 0.000659328 -0.007228962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003729367 0.007010290 -0.000146228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005144281 -0.000355596 0.004095431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005008207 -0.004662175 0.001254284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000054770 0.007764263 -0.000545354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002318456 -0.007454581 0.000005829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005481730 0.003127767 0.000906792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005820894 -0.002181531 0.001244415</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066503106</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010251217</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">-540.185049086800</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.185063581364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014494564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.185063330113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000251251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.185063627539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000297426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.185063637362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.185063638472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.185063638597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.185063638618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-540.185063639</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.373436933340e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.776743149978e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.387633170856e+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=81000793.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95392 IEndB=       95392 NGot=   402653184 MDV=   323662152</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323662152 LenY=   323636747</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=  12561 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="158">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158</array>
                     <array dataType="xsd:string" dictRef="x:label" size="158">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="158">-18.748726 -9.979653 -9.928219 -9.923564 -9.919111 -9.918075 -9.918038 -9.914837 -9.910590 -9.910426 -9.905822 -9.883890 -9.879802 -0.941853 -0.802501 -0.752915 -0.711763 -0.692760 -0.649995 -0.615472 -0.612086 -0.570699 -0.537836 -0.508483 -0.486474 -0.438879 -0.433457 -0.424968 -0.413812 -0.395491 -0.384504 -0.372606 -0.366473 -0.365101 -0.347583 -0.336559 -0.332759 -0.326242 -0.322816 -0.310904 -0.306381 -0.291732 -0.280052 -0.275946 -0.237982 -0.230981 -0.195382 -0.091533 -0.048422 -0.003632 0.076914 0.087335 0.091556 0.099517 0.105689 0.120594 0.122844 0.124219 0.130732 0.140389 0.145960 0.154106 0.161856 0.168577 0.172308 0.177705 0.182125 0.193701 0.206562 0.216046 0.226985 0.233235 0.237542 0.253864 0.261229 0.270894 0.275830 0.280737 0.286762 0.298142 0.310526 0.321754 0.322599 0.328575 0.334164 0.348021 0.354404 0.356197 0.366648 0.372623 0.387725 0.395550 0.410068 0.411676 0.418435 0.430589 0.441011 0.453478 0.462575 0.469875 0.492177 0.493396 0.502149 0.513523 0.524851 0.553795 0.566860 0.607516 0.613129 0.616421 0.637013 0.668599 0.698631 0.715550 0.745208 0.789270 0.789805 0.833519 0.856862 0.887067 0.904930 0.929341 0.958302 0.972323 0.980355 0.997980 1.016359 1.019781 1.061560 1.067115 1.108151 1.124592 1.127690 1.131509 1.160719 1.167604 1.181435 1.216690 1.229412 1.273467 1.318207 1.395711 1.446504 1.520891 1.713445 22.300110 22.492109 22.530480 22.568183 22.598558 22.621850 22.643657 22.665056 22.684954 22.691290 22.708244 22.782216 41.565406</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="158">29.116937 15.954828 15.953588 15.956272 15.954562 15.954709 15.956148 15.951561 15.956647 15.956349 15.959829 15.956880 15.956942 2.637264 1.495782 1.419003 1.438505 1.635846 1.550206 1.461714 1.450572 1.449251 1.428848 1.464434 1.243290 1.191646 1.271096 1.177014 1.376324 1.199126 1.106045 1.594510 1.102280 1.179304 1.432650 1.229709 1.302612 1.272963 1.429646 1.307654 1.454051 1.332362 1.382871 1.233189 1.276025 1.275816 2.284987 1.712505 1.404522 1.741537 1.122792 1.263884 1.403534 1.089754 1.235483 1.189073 1.156152 1.131623 1.161640 1.202174 1.124861 1.219181 1.294885 1.114523 1.146364 1.193463 1.031762 1.340938 1.499662 1.171814 1.356721 1.561539 1.198533 1.428455 1.512230 1.479484 1.410997 1.523189 1.283124 1.792191 1.743721 1.408626 1.187570 1.736379 1.656690 1.609670 1.769449 1.950125 1.387747 2.001450 1.796196 1.594329 2.354358 2.199914 2.137956 1.594927 2.346319 2.136602 2.324826 1.820518 1.890838 1.983084 1.570935 2.248437 2.011949 2.665061 1.826451 2.499695 2.578877 2.124569 2.111028 2.280351 2.539868 2.065452 2.695131 2.448441 2.176600 2.559583 2.822693 3.037833 2.937931 2.891655 2.915966 3.017622 3.090760 2.958003 2.866711 2.922743 2.697382 2.892429 2.761166 2.674436 2.591845 2.636065 2.680048 2.670213 2.812898 2.906447 2.609256 2.637081 2.746612 2.876841 2.883656 2.975314 5.198917 57.411675 57.414838 57.414275 57.402990 57.408504 57.405953 57.398234 57.390197 57.387021 57.393816 57.381840 57.385191 105.842595</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.373436933340D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1302S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T09:13:09.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.165159 -0.186392 -0.064094 -0.596720 -0.069776 0.323224 0.142926 -0.731035 -0.733496 -0.401768 -0.389359 -0.225914 -0.229572 0.264236 0.241856 0.239428 0.241233 0.218194 0.220990 0.217080 0.210957 0.220173 0.247124 0.250761 0.282178 0.234315 0.238612</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="158">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="158">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|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="158">1.13253 0.85914 0.97722 0.85701 1.31122 1.07397 0.98208 0.41805 0.22511 0.35611 1.17433 0.81400 0.72205 0.60909 0.87960 0.84026 0.90365 0.04235 0.00551 0.17459 1.17435 0.81418 0.72489 0.56079 0.84361 0.91051 0.84971 0.05818 0.10982 0.01279 1.17423 0.81415 0.71900 0.67934 0.85556 0.89954 0.92934 0.12705 0.16179 0.23759 1.17466 0.81366 0.78935 0.37796 0.91567 0.86947 0.66950 0.16784 0.09712 0.17976 1.17443 0.81377 0.75950 0.42752 0.91296 0.92074 0.73592 -0.08639 -0.16460 0.19433 1.17434 0.81378 0.75303 0.45748 0.91341 0.91631 0.78849 -0.02145 -0.19433 0.22948 1.17426 0.81430 0.72375 0.70617 0.89722 0.89330 0.91182 0.19395 0.18889 0.22332 1.17425 0.81433 0.72368 0.69752 0.92093 0.91873 0.86612 0.22696 0.22921 0.13967 1.17437 0.81405 0.75013 0.55361 0.90963 0.94054 0.77044 0.02850 0.21291 0.24073 1.17440 0.81401 0.75616 0.55142 0.91072 0.95710 0.73590 0.06134 0.19817 0.21572 1.17445 0.81413 0.76010 0.52386 0.93067 0.91971 0.73869 0.10766 0.00964 0.23525 1.17442 0.81416 0.75530 0.52887 0.93285 0.91045 0.76036 0.11723 -0.00961 0.24438 0.50994 0.24264 0.51393 0.25266 0.51145 0.25064 0.50962 0.25536 0.51192 0.27258 0.51071 0.27128 0.51153 0.27527 0.51187 0.28912 0.51076 0.27379 0.51118 0.24769 0.51528 0.23955 0.51192 0.21440 0.51549 0.25516 0.51519 0.25024</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.192451 -0.165424 -0.058819 -0.597582 -0.054996 0.311824 0.169452 -0.726979 -0.711406 -0.394918 -0.374956 -0.214155 -0.228417 0.247414 0.233405 0.237909 0.235016 0.215499 0.218008 0.213200 0.199013 0.215449 0.241130 0.245175 0.273682 0.229353 0.234572</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">-4.09458438e-01 1.36836721e+00 -5.70563458e-02</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">-1.0407 3.4780 -0.1450</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6333</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.0064 -81.5455 -79.0182</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7342 -1.2686 -1.2823</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.1836 -5.3555 -2.8281 2.7342 -1.2686 -1.2823</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-50.9330 15.1658 -14.2541 -28.3041 -5.3047 4.2784 3.9703 -6.2389 -1.4617 0.8107</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2367.1593 -743.5328 -298.6912 -41.8802 -50.0953 -3.7742 7.8431 -44.2238 13.7985 -527.2700 -496.2705 -171.2045 2.0139 -12.3034 -5.2181</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">-540.1850636</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.921E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.012E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.0843262,-3.9816766,-2.1026496,2.0328457,-0.9431774,-0.9533605</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H14O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4094584 1.3683672 -0.0570563</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="0.75469"
                        y3="-2.33994792"
                        z3="-0.1716858">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011965 -0.000036318 0.000002514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000071623 0.000010173 0.000063920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000075246 0.000003604 -0.000056047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000039254 0.000006959 0.000027050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000045445 0.000024239 -0.000004014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000026954 0.000006749 -0.000017500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000014031 0.000002185 -0.000020890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000035734 -0.000000957 0.000007433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000028150 -0.000005085 0.000043118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010182 0.000001407 0.000001245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000012398 0.000000659 0.000000726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005723 -0.000000960 -0.000007138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001158 0.000015851 -0.000005282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004569 -0.000009730 -0.000014691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007633 -0.000004178 0.000007063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004984 -0.000006912 -0.000005886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009101 -0.000000124 -0.000005863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006091 -0.000005696 0.000004532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005396 -0.000009803 0.000011838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001161 -0.000006318 0.000004842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005448 0.000000005 -0.000006380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008042 -0.000005479 -0.000003586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000011575 -0.000003203 -0.000003296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005994 0.000005183 -0.000000039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001106 0.000002925 -0.000008568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003046 0.000010976 -0.000005946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000079 0.000003848 -0.000009152</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.40512248"
                        y3="0.0357715"
                        z3="-0.59752495"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.73633577"
                        y3="-0.06011989"
                        z3="0.20725336"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.56468099"
                        y3="1.34000745"
                        z3="-0.43420713"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.43042974"
                        y3="-1.12462275"
                        z3="-0.27107965"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.86833107"
                        y3="0.86403797"
                        z3="-0.22370448"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.93035591"
                        y3="-0.54834249"
                        z3="-0.11306846"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.76189177"
                        y3="0.98287487"
                        z3="-0.29372889"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.52363882"
                        y3="0.04816165"
                        z3="1.73588732"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.05075051"
                        y3="1.62573011"
                        z3="-0.11459186"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.14990037"
                        y3="-1.22627765"
                        z3="0.11632086"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.27703984"
                        y3="0.95449212"
                        z3="0.1086644"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.32981087"
                        y3="-0.46147705"
                        z3="0.22581132"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.670868"
                        y3="-0.08684159"
                        z3="-1.6694968"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.13438194"
                        y3="-1.07438449"
                        z3="-0.00004306"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.64917282"
                        y3="2.00641178"
                        z3="-1.31198446"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.9049196"
                        y3="1.92803269"
                        z3="0.43970962"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.401935"
                        y3="2.01568093"
                        z3="-0.12209028"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.72416483"
                        y3="0.8736558"
                        z3="0.23979134"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.95895499"
                        y3="0.86818959"
                        z3="-1.37648948"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.12376593"
                        y3="1.03788355"
                        z3="2.02856597"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.48551999"
                        y3="-0.0858173"
                        z3="2.2641094"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.82849596"
                        y3="-0.72852778"
                        z3="2.10179378"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.02677807"
                        y3="2.71837792"
                        z3="-0.19811477"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.15999831"
                        y3="-2.31823786"
                        z3="0.20028878"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.20330285"
                        y3="1.53444212"
                        z3="0.19462829"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.29280085"
                        y3="-0.95395324"
                        z3="0.39948562"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14O/c1-8(2)11-7-9-5-3-4-6-10(9)12(11)13/h3-6,8,11H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,12,13,10,11,4,3,6,7,2,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:27O1CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s4;s5s6;s3;s3;s6;s7;s10;s11s12;s2;s3;s4;s4;s8;s8;s8;s9;s9;s9;s10;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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103784</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H14O)]</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="0.75469"
                        y3="-2.33995"
                        z3="-0.17169"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.40512"
                        y3="0.03577"
                        z3="-0.59753"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.73634"
                        y3="-0.06012"
                        z3="0.20725"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.56468"
                        y3="1.34001"
                        z3="-0.43421"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.43043"
                        y3="-1.12462"
                        z3="-0.27108"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.86833"
                        y3="0.86404"
                        z3="-0.2237"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.93036"
                        y3="-0.54834"
                        z3="-0.11307"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.76189"
                        y3="0.98288"
                        z3="-0.29373"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.52364"
                        y3="0.04816"
                        z3="1.73589"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.05075"
                        y3="1.62573"
                        z3="-0.11459"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.1499"
                        y3="-1.22628"
                        z3="0.11632"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.27704"
                        y3="0.95449"
                        z3="0.10866"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.32981"
                        y3="-0.46148"
                        z3="0.22581"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.67087"
                        y3="-0.08684"
                        z3="-1.6695"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.13438"
                        y3="-1.07438"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.64917"
                        y3="2.00641"
                        z3="-1.31198"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.90492"
                        y3="1.92803"
                        z3="0.43971"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.40193"
                        y3="2.01568"
                        z3="-0.12209"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.72417"
                        y3="0.87366"
                        z3="0.23979"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.95896"
                        y3="0.86819"
                        z3="-1.37649"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.12377"
                        y3="1.03788"
                        z3="2.02857"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.48552"
                        y3="-0.08582"
                        z3="2.26411"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.8285"
                        y3="-0.72853"
                        z3="2.10179"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.02678"
                        y3="2.71838"
                        z3="-0.19812"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.1600"
                        y3="-2.31824"
                        z3="0.20029"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.2033"
                        y3="1.53444"
                        z3="0.19463"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.2928"
                        y3="-0.95395"
                        z3="0.39949"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <formula concise="C 12 H 14 O 1"/>
               <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/C12H14O/c1-8(2)11-7-9-5-3-4-6-10(9)12(11)13/h3-6,8,11H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,12,13,10,11,4,3,6,7,2,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:27O1CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s4;s5s6;s3;s3;s6;s7;s10;s11s12;s2;s3;s4;s4;s8;s8;s8;s9;s9;s9;s10;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-31140.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=000103784-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">000103784</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000284 0.000066 0.084611 0.026531</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">-4.351030e-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">760.4510717285</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.75469"
                                 y3="-2.339948"
                                 z3="-0.171686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.405122"
                                 y3="0.035771"
                                 z3="-0.597525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.736336"
                                 y3="-0.06012"
                                 z3="0.207253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.564681"
                                 y3="1.340007"
                                 z3="-0.434207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.43043"
                                 y3="-1.124623"
                                 z3="-0.27108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.868331"
                                 y3="0.864038"
                                 z3="-0.223704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.930356"
                                 y3="-0.548342"
                                 z3="-0.113068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.761892"
                                 y3="0.982875"
                                 z3="-0.293729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.523639"
                                 y3="0.048162"
                                 z3="1.735887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.050751"
                                 y3="1.62573"
                                 z3="-0.114592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.1499"
                                 y3="-1.226278"
                                 z3="0.116321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.27704"
                                 y3="0.954492"
                                 z3="0.108664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.329811"
                                 y3="-0.461477"
                                 z3="0.225811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.670868"
                                 y3="-0.086842"
                                 z3="-1.669497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.134382"
                                 y3="-1.074384"
                                 z3="-0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.649173"
                                 y3="2.006412"
                                 z3="-1.311984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.90492"
                                 y3="1.928033"
                                 z3="0.43971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.401935"
                                 y3="2.015681"
                                 z3="-0.12209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.724165"
                                 y3="0.873656"
                                 z3="0.239791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.958955"
                                 y3="0.86819"
                                 z3="-1.376489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.123766"
                                 y3="1.037884"
                                 z3="2.028566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.48552"
                                 y3="-0.085817"
                                 z3="2.264109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.828496"
                                 y3="-0.728528"
                                 z3="2.101794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.026778"
                                 y3="2.718378"
                                 z3="-0.198115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.159998"
                                 y3="-2.318238"
                                 z3="0.200289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.203303"
                                 y3="1.534442"
                                 z3="0.194628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.292801"
                                 y3="-0.953953"
                                 z3="0.399486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O/c1-8(2)11-7-9-5-3-4-6-10(9)12(11)13/h3-6,8,11H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,12,13,10,11,4,3,6,7,2,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:27O1CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s4;s5s6;s3;s3;s6;s7;s10;s11s12;s2;s3;s4;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.499688 0.000000 3.044361 1.558523 0.000000 3.694197 1.560143 2.662313 0.000000 1.261760 1.550195 2.584409 2.473668 0.000000 3.591995 2.448338 3.746120 1.524592 2.375668 0.000000 2.460217 2.455676 3.712896 2.429841 1.486205 1.418064 0.000000 4.483226 2.558058 1.546152 3.220161 3.942169 4.632277 4.939074 0.000000 3.531442 2.587672 1.547154 3.196199 3.128077 4.001389 3.962895 2.554662 0.000000 4.858020 3.834612 5.085457 2.650335 3.707451 1.410743 2.445787 5.850827 5.180544 0.000000 3.124076 3.839339 5.024291 3.775957 2.611229 2.475370 1.414038 6.324380 5.107755 2.863058 0.000000 5.214094 4.823421 6.099168 3.898994 4.267582 2.433214 2.795461 7.050482 6.092386 1.415694 2.454844 0.000000 4.513292 4.831638 6.079438 4.341433 3.850464 2.831596 2.424823 7.255917 6.066543 2.471498 1.410354 1.421786 0.000000 2.856450 1.111206 2.158269 2.187576 2.138047 3.072787 3.066239 2.722024 3.513130 4.381904 4.368722 5.359853 5.360908 0.000000 2.700749 2.140039 1.109118 3.552625 2.717966 4.453001 4.100194 2.170791 2.155590 5.847165 5.287745 6.725659 6.497111 2.429854 0.000000 4.494692 2.228304 3.306794 1.105318 3.306767 2.189107 3.234050 3.431252 4.078956 2.977962 4.508342 4.305801 4.928245 2.356563 4.169983 0.000000 4.314167 2.215110 2.713093 1.106918 3.170027 2.171779 3.131491 3.097345 2.798971 3.022355 4.402974 4.306526 4.867079 3.015817 3.765420 1.771999 0.000000 5.097241 2.851902 2.204640 2.933251 4.325916 4.424000 5.034187 1.107121 2.845103 5.466617 6.433507 6.766689 7.181487 3.132358 3.104027 2.998939 2.560934 0.000000 5.123797 3.524088 2.196465 4.239465 4.763430 5.611678 5.841249 1.105686 2.786047 6.825737 7.188723 8.002688 8.163903 3.727004 2.525825 4.505186 3.967154 1.784228 0.000000 4.691590 2.796743 2.205628 3.554097 4.200443 4.963025 5.244822 1.106506 3.524126 6.187311 6.628227 7.387337 7.580336 2.496654 2.519547 3.500624 3.707961 1.789001 1.788278 0.000000 4.257373 2.901212 2.213151 2.930405 3.582205 3.749078 4.053439 2.842453 1.106846 4.729195 5.200705 5.732511 5.936288 3.891760 3.098108 3.777796 2.191441 2.686098 3.160500 3.871836 0.000000 4.297864 3.540027 2.189199 4.224356 4.103642 5.103671 5.036354 2.785861 1.105524 6.264017 6.137720 7.173591 7.123518 4.331999 2.495385 5.021029 3.747468 3.180759 2.559823 3.793181 1.781168 0.000000 2.986377 2.837203 2.204593 3.508186 2.782447 3.900908 3.542505 3.522137 1.104699 5.050095 4.474091 5.733378 5.495340 3.828739 2.498534 4.530406 3.266930 3.866789 3.797229 4.380276 1.792417 1.784699 0.000000 5.772688 4.374225 5.529162 2.944708 4.562001 2.186603 3.446859 6.043990 5.619316 1.096098 3.959083 2.183704 3.462526 4.868964 6.407952 2.984680 3.102631 5.474531 7.012132 6.375011 5.000918 6.656687 5.659848 0.000000 2.938408 4.346026 5.391960 4.605347 2.890886 3.460499 2.177784 6.797807 5.467574 3.958026 1.095230 3.459326 2.194693 4.811524 5.442221 5.374105 5.242315 7.058462 7.588244 7.076803 5.740800 6.412092 4.695847 5.054105 0.000000 6.302918 5.859006 7.120490 4.813202 5.362741 3.427314 3.891638 7.999191 7.059480 2.176564 3.441536 1.096218 2.178911 6.372551 7.790089 5.102858 5.129222 7.627027 8.952003 8.338750 6.606187 8.125638 6.718699 2.508628 4.360994 0.000000 5.265395 5.868553 7.088347 5.436214 4.773646 3.926888 3.425386 8.313238 7.018123 3.456274 2.178616 2.181401 1.095466 6.371650 7.438896 6.009659 5.943380 8.264365 9.201703 8.635147 6.913295 8.045667 6.357590 4.356375 2.539646 2.498417 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H14O</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="-0.582738"
                                 y3="2.365431"
                                 z3="-0.397315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.254905"
                                 y3="-0.025647"
                                 z3="-0.679058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.609453"
                                 y3="0.142986"
                                 z3="0.07311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.439768"
                                 y3="-1.325998"
                                 z3="-0.398552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.273771"
                                 y3="1.142092"
                                 z3="-0.401811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.99281"
                                 y3="-0.854891"
                                 z3="-0.174592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.072492"
                                 y3="0.560855"
                                 z3="-0.159844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.634105"
                                 y3="-0.919137"
                                 z3="-0.387942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.447135"
                                 y3="0.138575"
                                 z3="1.61172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.159588"
                                 y3="-1.622196"
                                 z3="0.025584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.294167"
                                 y3="1.237465"
                                 z3="0.061994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.388099"
                                 y3="-0.952781"
                                 z3="0.241991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.458378"
                                 y3="0.467117"
                                 z3="0.26268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.484549"
                                 y3="0.025498"
                                 z3="-1.765072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.985425"
                                 y3="1.14538"
                                 z3="-0.21671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.506298"
                                 y3="-2.050705"
                                 z3="-1.230477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.816425"
                                 y3="-1.847423"
                                 z3="0.502289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.295343"
                                 y3="-1.942019"
                                 z3="-0.133641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.611112"
                                 y3="-0.760789"
                                 z3="0.104932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.794884"
                                 y3="-0.877527"
                                 z3="-1.481914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.071684"
                                 y3="-0.833423"
                                 z3="1.985037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.42321"
                                 y3="0.321247"
                                 z3="2.097614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.752395"
                                 y3="0.929887"
                                 z3="1.945667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.121875"
                                 y3="-2.717612"
                                 z3="0.017023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.317989"
                                 y3="2.332402"
                                 z3="0.070591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.302343"
                                 y3="-1.537136"
                                 z3="0.398134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.422645"
                                 y3="0.958134"
                                 z3="0.433374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O/c1-8(2)11-7-9-5-3-4-6-10(9)12(11)13/h3-6,8,11H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,12,13,10,11,4,3,6,7,2,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:27O1CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s4;s5s6;s3;s3;s6;s7;s10;s11s12;s2;s3;s4;s4;s8;s8;s8;s9;s9;s9;s10;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">1.6224117 0.5272877 0.4447980</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= 5671 NPrTT= 28756 LenC2= 5376 LenP2D= 18647.</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= 158 RedAO= T EigKep= 5.91D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-539.921631320235</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.012085845195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090454524960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.082229088997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070143243802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.568709197481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.513519891516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.138281250974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.569572053492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.181977650024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043696399050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.184650595114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002672945091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.184799794077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149198963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.184817609872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017815794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.184819457714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001847843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.185070859715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000251402001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.185071130836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000271120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.185071070336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000060499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.185071240187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.185071259831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.185071260276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.185071260418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.185071260433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-540.185071260</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">5.373436810640e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.776743012890e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.387631888367e+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=81001057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95656 IEndB=       95656 NGot=   402653184 MDV=   323661888</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323661888 LenY=   323636483</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=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652752 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=80913366.</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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 6.21D-15 1.19D-09 XBig12= 2.86D+02 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 6.21D-15 1.19D-09 XBig12= 7.99D+01 1.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 6.21D-15 1.19D-09 XBig12= 2.70D-01 6.42D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 6.21D-15 1.19D-09 XBig12= 8.09D-05 1.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.21D-15 1.19D-09 XBig12= 1.32D-08 1.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.21D-15 1.19D-09 XBig12= 1.10D-12 1.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.21D-15 1.19D-09 XBig12= 6.10D-16 2.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 376 with 84 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 127.11 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">169.880 -4.665 131.876 9.853 0.767 79.563</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">282.984 -25.871 293.478 25.818 -2.140 127.392</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">PT1147.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T09:18:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.74873 -9.97966 -9.92822 -9.92356 -9.91911 -9.91808 -9.91804 -9.91484 -9.91060 -9.91043 -9.90583 -9.88389 -9.87980 -0.94186 -0.80250 -0.75292 -0.71176 -0.69276 -0.65000 -0.61547 -0.61208 -0.57070 -0.53784 -0.50849 -0.48648 -0.43888 -0.43346 -0.42497 -0.41381 -0.39549 -0.38450 -0.37261 -0.36647 -0.36510 -0.34759 -0.33656 -0.33276 -0.32624 -0.32282 -0.31090 -0.30638 -0.29173 -0.28005 -0.27594 -0.23798 -0.23098 -0.19539</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="111">-0.09153 -0.04843 -0.00364 0.07691 0.08733 0.09156 0.09953 0.10569 0.12061 0.12284 0.12422 0.13073 0.14039 0.14595 0.15411 0.16186 0.16858 0.17232 0.17772 0.18214 0.19370 0.20656 0.21605 0.22699 0.23323 0.23754 0.25387 0.26123 0.27089 0.27582 0.28074 0.28677 0.29814 0.31053 0.32175 0.32260 0.32858 0.33417 0.34802 0.35441 0.35622 0.36664 0.37263 0.38773 0.39554 0.41007 0.41167 0.41844 0.43060 0.44100 0.45347 0.46258 0.46988 0.49216 0.49340 0.50218 0.51351 0.52484 0.55379 0.56686 0.60751 0.61313 0.61642 0.63703 0.66863 0.69864 0.71556 0.74521 0.78925 0.78982 0.83353 0.85686 0.88707 0.90493 0.92934 0.95830 0.97233 0.98036 0.99799 1.01637 1.01977 1.06157 1.06713 1.10816 1.12459 1.12769 1.13151 1.16073 1.16759 1.18142 1.21671 1.22941 1.27346 1.31820 1.39574 1.44651 1.52089 1.71345 22.30011 22.49211 22.53048 22.56818 22.59856 22.62185 22.64366 22.66505 22.68495 22.69129 22.70824 22.78221 41.56540</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.192437 -0.165534 -0.058888 -0.597508 -0.055048 0.311791 0.169542 -0.726887 -0.711234 -0.394960 -0.374974 -0.214135 -0.228431 0.247434 0.233406 0.237903 0.235003 0.215482 0.217989 0.213187 0.198964 0.215415 0.241099 0.245190 0.273693 0.229354 0.234583</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">-0.192437 0.081900 0.174517 -0.124602 -0.055048 0.311791 0.169542 -0.080229 -0.055755 -0.149770 -0.101280 0.015219 0.006152</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.90632847e-01 -1.37409425e+00 5.10837361e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.69880182e+02 -4.66488252e+00 1.31876384e+02 9.85310561e+00 7.67255599e-01 7.95626038e+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">-11.0544 -6.1789 -0.0003 0.0005 0.0008 13.7336 25.3513 70.8944 124.0635</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">24.4808 70.8464 124.0569 145.1849 195.6506 201.6274 232.2362 249.9205 275.7558 294.2616 383.3896 412.9646 457.4552 467.9000 519.2809 539.7492 579.7704 609.1413 680.7613 712.7741 758.2471 786.2170 805.9119 836.9224 883.7066 905.3477 917.0779 952.4793 959.1738 980.1379 1001.1646 1002.2276 1015.5221 1040.5346 1088.7749 1092.5525 1146.7221 1164.4778 1166.9803 1183.8357 1193.1925 1210.3745 1224.0418 1265.4517 1278.3590 1295.4735 1318.5271 1345.6147 1379.0315 1395.8745 1398.7118 1445.5349 1452.3933 1464.9470 1466.4017 1474.8542 1485.4175 1486.0221 1594.5022 1609.3149 1628.7581 2963.1900 2966.9461 2976.5251 2988.0502 2993.9435 3043.4131 3058.4684 3065.9109 3069.2817 3079.3924 3123.8836 3137.3318 3148.8473 3164.6819</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="27">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 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="27">15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">174.10447</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1112.38175 3422.68815 4057.43972</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.9999 0.01391 -0.00219 -0.01387 0.99972 0.01898 0.00245 -0.01895 0.99982</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.07786 0.02531 0.02135</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.62241 0.52729 0.44480</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">592497.7</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="75">35.22 101.93 178.49 208.89 281.50 290.10 334.14 359.58 396.75 423.38 551.61 594.16 658.18 673.20 747.13 776.58 834.16 876.42 979.46 1025.52 1090.95 1131.19 1159.53 1204.14 1271.46 1302.59 1319.47 1370.40 1380.04 1410.20 1440.45 1441.98 1461.11 1497.10 1566.50 1571.94 1649.88 1675.42 1679.02 1703.27 1716.74 1741.46 1761.12 1820.70 1839.27 1863.90 1897.06 1936.04 1984.12 2008.35 2012.43 2079.80 2089.67 2107.73 2109.82 2121.98 2137.18 2138.05 2294.13 2315.44 2343.42 4263.36 4268.77 4282.55 4299.13 4307.61 4378.79 4400.45 4411.16 4416.01 4430.55 4494.57 4513.92 4530.48 4553.27</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.225670</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.237671</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.238615</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.187122</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-539.959401</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-539.947400</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-539.946456</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-539.997950</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">149.141</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">46.855</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">108.377</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.371</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.114</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">147.363</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">40.894</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">35.893</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.233</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.130</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.929</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.036</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.908</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.734</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.846</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.174</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.838</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.118</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.792</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.862</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.663</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.763</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.731</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.677</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.718</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.560</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.684</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.449</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.753</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.506</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.026</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.777</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.442</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.916</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.344</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.774</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.825</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.321</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.743</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.207</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.612</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.895</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.162</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.566</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.075</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.486</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.968</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.012</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.434</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.851511e-86</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-86.069810</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-198.183061</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.538491e+18</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">17.731178</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">40.827547</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.423863e+04</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">3.627225</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">8.351995</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.902963e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.955670</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.318607</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.140696e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.148283</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.156945</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000103784</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9929 -3.4926 0.1298</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6333</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.7615 -81.6603 -79.1351</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1719 1.4387 1.6601</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4241 -5.4747 -2.9495 2.1719 1.4387 1.6601</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">24.0248 -24.5789 -6.3772 17.3734 4.0927 8.8317 -13.5006 2.4406 4.7020 -1.3050</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2354.3515 -746.4553 -291.8281 -24.9757 25.2910 8.7951 9.0626 5.6214 -0.0372 -520.5911 -498.0941 -171.6323 -1.4754 -0.2790 0.6185</array>
                  </list>
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                        <array dataType="xsd:double" id="a1.51" size="3">-0.000005786 0.000003168 -0.000001291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000004984 0.000005778 -0.000008971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000000929 0.000002349 -0.000008717</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.405122"
                        y3="0.035771"
                        z3="-0.597525"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.736336"
                        y3="-0.06012"
                        z3="0.207253"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.564681"
                        y3="1.340007"
                        z3="-0.434207"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.43043"
                        y3="-1.124623"
                        z3="-0.27108"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.868331"
                        y3="0.864038"
                        z3="-0.223704"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.930356"
                        y3="-0.548342"
                        z3="-0.113068"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.761892"
                        y3="0.982875"
                        z3="-0.293729"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.523639"
                        y3="0.048162"
                        z3="1.735887"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.050751"
                        y3="1.62573"
                        z3="-0.114592"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.1499"
                        y3="-1.226278"
                        z3="0.116321"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.27704"
                        y3="0.954492"
                        z3="0.108664"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.329811"
                        y3="-0.461477"
                        z3="0.225811"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.670868"
                        y3="-0.086842"
                        z3="-1.669497"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.134382"
                        y3="-1.074384"
                        z3="-0.000043"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.649173"
                        y3="2.006412"
                        z3="-1.311984"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.90492"
                        y3="1.928033"
                        z3="0.43971"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.401935"
                        y3="2.015681"
                        z3="-0.12209"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.724165"
                        y3="0.873656"
                        z3="0.239791"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.958955"
                        y3="0.86819"
                        z3="-1.376489"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.123766"
                        y3="1.037884"
                        z3="2.028566"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.48552"
                        y3="-0.085817"
                        z3="2.264109"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.828496"
                        y3="-0.728528"
                        z3="2.101794"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.026778"
                        y3="2.718378"
                        z3="-0.198115"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.159998"
                        y3="-2.318238"
                        z3="0.200289"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.203303"
                        y3="1.534442"
                        z3="0.194628"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.292801"
                        y3="-0.953953"
                        z3="0.399486"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14O/c1-8(2)11-7-9-5-3-4-6-10(9)12(11)13/h3-6,8,11H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,12,13,10,11,4,3,6,7,2,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:27O1CCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s4;s5s6;s3;s3;s6;s7;s10;s11s12;s2;s3;s4;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
