<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219479</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.93253"
                        y3="2.42646"
                        z3="-0.2441"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.34562"
                        y3="0.13545"
                        z3="-0.31348"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.79225"
                        y3="-0.15075"
                        z3="-0.60338"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.6295"
                        y3="-0.86916"
                        z3="-0.21074"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.56349"
                        y3="-0.46544"
                        z3="0.68937"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.97494"
                        y3="-0.52668"
                        z3="0.08306"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.06222"
                        y3="1.47577"
                        z3="-0.12462"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.33328"
                        y3="0.8123"
                        z3="0.26334"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.26566"
                        y3="-2.30756"
                        z3="-0.40314"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.38209"
                        y3="1.83149"
                        z3="0.15953"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.02366"
                        y3="-0.80699"
                        z3="0.40578"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.02359"
                        y3="-1.58734"
                        z3="0.20528"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.88377"
                        y3="-0.99273"
                        z3="-1.31956"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.25495"
                        y3="0.72536"
                        z3="-1.10871"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.50413"
                        y3="0.40724"
                        z3="1.37058"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.07403"
                        y3="-1.30166"
                        z3="1.22491"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.36671"
                        y3="1.07386"
                        z3="0.48821"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.75472"
                        y3="-2.43931"
                        z3="-0.79296"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.3200"
                        y3="-2.85487"
                        z3="0.54872"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.94421"
                        y3="-2.80475"
                        z3="-1.11001"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.66809"
                        y3="2.86766"
                        z3="0.29881"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.11724"
                        y3="-1.68834"
                        z3="-0.23786"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.5399"
                        y3="0.02089"
                        z3="-0.09444"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.56712"
                        y3="-1.01759"
                        z3="1.33363"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.75761"
                        y3="-2.32504"
                        z3="0.97521"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.00489"
                        y3="-1.1789"
                        z3="0.47813"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.15321"
                        y3="-2.12961"
                        z3="-0.74196"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.57819"
                        y3="3.33884"
                        z3="-0.1185"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C11H16O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.1171</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/C11H16O/c1-4-5-10-9(3)8(2)6-7-11(10)12/h6-7,12H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,5,3,8,10,6,4,2,7,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28OC3CC3CC3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s6;s4;s7s8;s5;s6;s3;s3;s5;s5;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19225.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=000219479.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000219479</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">7 28 3 4 7 5 13 14 6 9 11 15 16 8 12 10 10 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.3812 0.9868 1.5029 1.4038 1.4137 1.5379 1.1092 1.1122 1.4191 1.4961 1.5262 1.1087 1.1071 1.3978 1.4965 1.3962 1.398 1.0895 1.1002 1.0993 1.0988 1.0839 1.0954 1.0964 1.0957 1.099 1.0974 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">7 3 3 4 2 2 2 5 5 13 2 2 6 3 3 3 11 11 15 4 4 8 1 1 2 6 6 10 4 4 4 18 18 19 7 7 8 5 5 5 22 22 23 6 6 6 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">28 4 7 7 5 13 14 13 14 14 6 9 9 11 15 16 15 16 16 8 12 12 2 10 10 10 17 17 18 19 20 19 20 20 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">111.5173 123.1246 118.9481 117.9259 111.0716 110.398 109.7599 110.2466 109.5412 105.6812 120.0673 120.6429 119.2894 111.6788 109.1828 109.8453 109.9718 110.1112 105.8822 120.063 120.678 119.259 115.6752 121.5403 122.7841 120.9554 119.9852 119.0594 112.7202 110.8101 111.5668 107.0379 106.8952 107.5312 118.2028 121.2755 120.5217 111.7769 111.4865 111.1121 107.4128 107.491 107.3338 111.3076 112.5266 111.2176 106.9829 107.5265 107.0044</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">28 28 4 4 4 7 7 7 3 3 7 7 3 3 4 4 2 2 2 13 13 13 14 14 14 2 2 9 9 2 2 2 6 6 6 3 3 3 15 15 15 16 16 16 4 4 12 12 4 4 4 8 8 8 1 1 2 2 6 6 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">7 7 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">2 10 5 13 14 5 13 14 6 9 6 9 1 10 1 10 11 15 16 11 15 16 11 15 16 8 12 8 12 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 10 17 10 17 25 26 27 25 26 27 8 21 8 21 7 21 7 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">178.8959 -0.8635 -85.8852 36.7267 152.8301 93.6774 -143.7106 -27.6073 179.1644 -0.5994 -0.4024 179.8338 0.7991 -179.4448 -179.6155 0.1406 177.9736 -60.1924 55.5042 55.2742 177.1082 -67.1952 -60.6135 61.2205 176.9172 0.3581 -179.5646 -179.8749 0.2024 -10.095 109.8365 -130.3796 170.1394 -69.9292 49.8548 -60.6094 59.6276 179.3116 178.0125 -61.7505 57.9335 61.7075 -178.0554 -58.3715 -0.0362 179.9597 179.8876 -0.1166 57.3893 177.4676 -62.4898 -122.534 -2.4557 117.5869 179.9141 -0.1938 0.172 -179.9359 -0.2233 179.8837 179.7808 -0.1122</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">149</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5210 LenP2D= 17904.</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= 152 RedAO= T EigKep= 3.87D-04 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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 16 out of a maximum of 149</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="78">0.00049 0.00268 0.00341 0.00418 0.00664 0.01450 0.01518 0.01711 0.01889 0.01962 0.02000 0.02096 0.02112 0.02128 0.02171 0.03538 0.04121 0.04824 0.05360 0.05503 0.05571 0.06994 0.07143 0.07156 0.07376 0.08274 0.09360 0.12126 0.12891 0.14234 0.15844 0.15968 0.15988 0.15999 0.16000 0.16002 0.16016 0.16046 0.16075 0.16202 0.16395 0.21657 0.21953 0.22440 0.23694 0.24905 0.24914 0.25034 0.26931 0.28956 0.29860 0.32052 0.32362 0.32433 0.32627 0.32722 0.32808 0.32952 0.33386 0.33662 0.33725 0.33774 0.33885 0.34013 0.34154 0.34193 0.34476 0.34925 0.35414 0.35476 0.39717 0.41185 0.44424 0.44959 0.45806 0.47858 0.50906 0.50987</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.13208431D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00108029 0.00000159 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000153 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="139">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="139">2.67658 1.86885 2.87662 2.69404 2.68851 2.93874 2.09127 2.08694 2.70600 2.87541 2.91637 2.09173 2.09439 2.67014 2.87179 2.66418 2.66556 2.07150 2.07873 2.09092 2.09369 2.07520 2.09182 2.09055 2.08937 2.09351 2.08533 2.09236 1.92127 2.15190 2.06795 2.06307 1.96745 1.93392 1.90296 1.90462 1.88574 1.86578 2.10314 2.11622 2.06383 1.96049 1.89350 1.91075 1.91821 1.91894 1.85901 2.08149 2.11063 2.09107 2.03735 2.11859 2.12724 2.11360 2.08470 2.08489 1.96841 1.93515 1.93909 1.87755 1.88003 1.85884 2.07772 2.10524 2.10022 1.94042 1.93497 1.94426 1.87834 1.88107 1.88207 1.95248 1.93626 1.95332 1.87790 1.86000 1.87976 3.11545 -0.02731 -1.49870 0.64156 2.69041 1.61802 -2.52491 -0.47607 3.13236 -0.01117 0.01558 -3.12795 0.00827 -3.13215 3.12627 -0.01416 -3.13726 -1.01323 1.00891 0.98935 3.11337 -1.14768 -1.03328 1.09074 3.11288 -0.00673 3.13611 3.13675 -0.00360 0.12029 2.22709 -1.99253 -3.02320 -0.91640 1.14716 -1.05665 1.03210 3.12811 3.11667 -1.07776 1.01825 1.07573 -3.11870 -1.02269 -0.00422 3.14140 3.13614 -0.00142 1.08272 -3.10335 -1.00330 -2.05763 0.03949 2.13954 -3.13677 0.00602 0.00360 -3.13679 0.00581 -3.13698 -3.13981 0.00058</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="139">-0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="139">-0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00006 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00052 0.00048 0.00047 0.00045 0.00041 0.00040 -0.00016 0.00004 -0.00009 0.00011 0.00009 0.00012 0.00003 0.00006 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00006 0.00003 -0.00014 -0.00017 -0.00308 -0.00314 -0.00310 -0.00289 -0.00295 -0.00291 0.00002 0.00002 0.00003 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00001 0.00001 0.00004 0.00004 -0.00120 -0.00117 -0.00121 -0.00123 -0.00120 -0.00124 0.00004 0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00005 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="139">-0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00001 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 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00014 0.00017 0.00014 0.00020 0.00022 0.00020 0.00004 0.00001 -0.00002 -0.00005 -0.00001 0.00000 0.00005 0.00005 -0.00003 -0.00004 -0.00005 -0.00006 -0.00006 -0.00007 -0.00003 -0.00003 -0.00005 -0.00006 0.00001 -0.00002 0.00004 -0.00030 -0.00029 -0.00030 -0.00034 -0.00033 -0.00033 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00005 0.00005 0.00005 0.00009 0.00002 0.00003 -0.00004 0.00014 0.00013 0.00013 0.00020 0.00019 0.00020 -0.00001 0.00001 -0.00002 0.00000 -0.00006 -0.00008 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="139">-0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00005 0.00001 0.00066 0.00065 0.00061 0.00065 0.00064 0.00060 -0.00012 0.00004 -0.00011 0.00005 0.00008 0.00012 0.00007 0.00011 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00004 -0.00003 -0.00004 0.00000 0.00003 -0.00016 -0.00012 -0.00338 -0.00343 -0.00340 -0.00323 -0.00327 -0.00324 0.00005 0.00006 0.00006 0.00003 0.00004 0.00004 0.00007 0.00008 0.00009 0.00011 0.00003 0.00008 0.00000 -0.00107 -0.00104 -0.00108 -0.00103 -0.00101 -0.00105 0.00003 0.00002 0.00000 -0.00002 -0.00011 -0.00009 -0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="139">2.67655 1.86885 2.87663 2.69407 2.68851 2.93871 2.09128 2.08694 2.70601 2.87540 2.91636 2.09174 2.09438 2.67014 2.87179 2.66419 2.66556 2.07150 2.07873 2.09096 2.09366 2.07520 2.09182 2.09055 2.08937 2.09349 2.08533 2.09237 1.92130 2.15191 2.06794 2.06308 1.96746 1.93393 1.90296 1.90460 1.88577 1.86574 2.10313 2.11624 2.06381 1.96051 1.89350 1.91077 1.91820 1.91892 1.85899 2.08149 2.11063 2.09107 2.03737 2.11858 2.12723 2.11359 2.08469 2.08489 1.96844 1.93518 1.93910 1.87749 1.88002 1.85884 2.07774 2.10523 2.10022 1.94042 1.93499 1.94425 1.87833 1.88106 1.88207 1.95248 1.93626 1.95333 1.87792 1.86000 1.87972 3.11549 -0.02730 -1.49804 0.64221 2.69102 1.61867 -2.52428 -0.47546 3.13225 -0.01112 0.01548 -3.12789 0.00836 -3.13203 3.12634 -0.01405 -3.13732 -1.01330 1.00883 0.98927 3.11329 -1.14776 -1.03331 1.09071 3.11284 -0.00673 3.13614 3.13659 -0.00372 0.11691 2.22366 -1.99593 -3.02642 -0.91967 1.14392 -1.05661 1.03215 3.12817 3.11670 -1.07772 1.01829 1.07580 -3.11862 -1.02261 -0.00411 3.14144 3.13622 -0.00142 1.08165 -3.10439 -1.00438 -2.05866 0.03849 2.13850 -3.13674 0.00604 0.00360 -3.13681 0.00570 -3.13707 -3.13985 0.00057</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">0.000015 0.000003 0.006139 0.001080</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">-1.378599e-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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">7 28 3 4 7 5 13 14 6 9 11 15 16 8 12 10 10 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4164 0.989 1.5222 1.4256 1.4227 1.5551 1.1067 1.1044 1.432 1.5216 1.5433 1.1069 1.1083 1.413 1.5197 1.4098 1.4106 1.0962 1.1 1.1065 1.1079 1.0981 1.1069 1.1063 1.1056 1.1078 1.1035 1.1072</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="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">7 3 3 4 2 2 2 5 5 13 2 2 6 3 3 3 11 11 15 4 4 8 1 1 2 6 6 10 4 4 4 18 18 19 7 7 8 5 5 5 22 22 23 6 6 6 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">28 4 7 7 5 13 14 13 14 14 6 9 9 11 15 16 15 16 16 8 12 12 2 10 10 10 17 17 18 19 20 19 20 20 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">110.0809 123.2948 118.485 118.2054 112.7263 110.8054 109.0313 109.1269 108.0448 106.9012 120.5009 121.2504 118.2486 112.328 108.4894 109.4778 109.9056 109.9472 106.5136 119.2604 120.9301 119.8094 116.7317 121.3862 121.8821 121.1001 119.4443 119.4553 112.7818 110.8757 111.1014 107.5759 107.7178 106.5039 119.0448 120.6214 120.3337 111.1778 110.8656 111.3978 107.6208 107.7772 107.8348 111.8687 110.9394 111.9172 107.5959 106.57 107.7021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">28 28 4 4 4 7 7 7 3 3 7 7 3 3 4 4 2 2 2 13 13 13 14 14 14 2 2 9 9 2 2 2 6 6 6 3 3 3 15 15 15 16 16 16 4 4 12 12 4 4 4 8 8 8 1 1 2 2 6 6 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">7 7 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">2 10 5 13 14 5 13 14 6 9 6 9 1 10 1 10 11 15 16 11 15 16 11 15 16 8 12 8 12 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 10 17 10 17 25 26 27 25 26 27 8 21 8 21 7 21 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">178.5019 -1.5646 -85.869 36.7585 154.1489 92.7056 -144.6669 -27.2765 179.4712 -0.6399 0.8929 -179.2182 0.474 -179.4591 179.1221 -0.8111 -179.7515 -58.054 57.8061 56.6854 178.3829 -65.757 -59.2024 62.4951 178.3552 -0.3854 179.6858 179.7225 -0.2063 6.8923 127.603 -114.1636 -173.2163 -52.5056 65.7277 -60.5417 59.1349 179.2275 178.5721 -61.7513 58.3413 61.6348 -178.6886 -58.596 -0.2418 179.989 179.6877 -0.0814 62.0351 -177.8088 -57.4848 -117.8932 2.2628 122.5868 -179.7238 0.3451 0.2063 -179.7248 0.3329 -179.7359 -179.898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.932534"
                                 y3="2.426462"
                                 z3="-0.244104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.34562"
                                 y3="0.135448"
                                 z3="-0.313475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.792247"
                                 y3="-0.150749"
                                 z3="-0.603384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.629501"
                                 y3="-0.869162"
                                 z3="-0.210739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.563485"
                                 y3="-0.46544"
                                 z3="0.68937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.974936"
                                 y3="-0.526679"
                                 z3="0.083064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.062221"
                                 y3="1.475773"
                                 z3="-0.124622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.333281"
                                 y3="0.812302"
                                 z3="0.263339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.265658"
                                 y3="-2.307564"
                                 z3="-0.403142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.382085"
                                 y3="1.831487"
                                 z3="0.159532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.023663"
                                 y3="-0.806987"
                                 z3="0.405776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.023592"
                                 y3="-1.587344"
                                 z3="0.205284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.883766"
                                 y3="-0.992734"
                                 z3="-1.319557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.254945"
                                 y3="0.725361"
                                 z3="-1.108709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.504128"
                                 y3="0.407244"
                                 z3="1.37058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.074031"
                                 y3="-1.301659"
                                 z3="1.224909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.366708"
                                 y3="1.073856"
                                 z3="0.488206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.754724"
                                 y3="-2.439312"
                                 z3="-0.792956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.319999"
                                 y3="-2.854867"
                                 z3="0.548718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.94421"
                                 y3="-2.804753"
                                 z3="-1.110011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.668092"
                                 y3="2.867659"
                                 z3="0.298814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.117238"
                                 y3="-1.688338"
                                 z3="-0.23786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.539901"
                                 y3="0.020891"
                                 z3="-0.094438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.567118"
                                 y3="-1.017592"
                                 z3="1.333629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.75761"
                                 y3="-2.325036"
                                 z3="0.975208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.004886"
                                 y3="-1.1789"
                                 z3="0.478127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.153213"
                                 y3="-2.129607"
                                 z3="-0.741964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.578194"
                                 y3="3.33884"
                                 z3="-0.118495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.1171</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16O/c1-4-5-10-9(3)8(2)6-7-11(10)12/h6-7,12H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,5,3,8,10,6,4,2,7,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28OC3CC3CC3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s6;s4;s7s8;s5;s6;s3;s3;s5;s5;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.366015 0.000000 2.740475 1.502892 0.000000 3.647219 1.403801 2.556394 0.000000 3.448836 2.507128 1.537872 3.341908 0.000000 4.157098 2.445534 3.847623 1.419088 4.579151 0.000000 1.381167 1.413673 2.512735 2.414113 3.365297 2.776945 0.000000 3.678119 2.822651 4.324194 2.440274 5.078626 1.397777 2.397587 0.000000 4.885894 2.519922 2.987795 1.496129 3.548387 2.515865 3.799026 3.801687 0.000000 2.423712 2.466830 3.819383 2.827895 4.596099 2.432749 1.396179 1.397958 4.323743 0.000000 4.520245 3.864389 2.535403 4.694240 1.526172 6.013810 4.710283 6.561488 4.615664 6.020323 0.000000 5.653629 3.819517 5.090192 2.533877 5.719129 1.496538 4.273317 2.497639 2.914635 3.792762 7.093163 0.000000 3.708415 2.156592 1.109152 2.749774 2.185371 4.132086 3.362776 4.852546 2.681160 4.563958 2.755074 5.173090 0.000000 2.321650 2.150794 1.112210 3.415975 2.178599 4.569444 2.626938 4.789770 4.006232 4.007485 2.787493 5.910849 1.770334 0.000000 3.025616 2.751194 2.171328 3.734891 1.108669 4.753096 3.156506 4.979014 4.264738 4.312512 2.171219 5.990992 3.095420 2.512004 0.000000 4.166521 2.723840 2.178681 3.091476 1.107082 4.277679 3.754855 4.981751 3.022671 4.785015 2.171807 5.206439 2.570203 3.096339 1.768206 0.000000 4.566104 3.912120 5.413506 3.428724 6.130015 2.159371 3.384779 1.089471 4.673865 2.149595 7.626398 2.698103 5.925055 5.854449 5.974083 5.982261 0.000000 4.899858 2.650784 2.519903 2.172654 3.060241 3.446247 4.054869 4.607009 1.100224 4.869590 3.845440 3.999751 1.909092 3.516464 3.980475 2.665822 5.565063 0.000000 5.485421 3.182516 3.619555 2.148393 3.747482 2.894151 4.390248 4.193194 1.099332 4.820934 4.804336 3.005657 3.437233 4.711203 4.392325 2.932758 4.972018 1.768560 0.000000 5.624729 3.308007 3.845596 2.157370 4.584112 2.770459 4.480156 4.110802 1.098769 4.826820 5.564930 2.745162 3.365230 4.764063 5.325532 4.101332 4.844213 1.766479 1.773001 0.000000 2.693078 3.448900 4.679604 3.911796 5.400771 3.415001 2.166902 2.160608 5.407633 1.083906 6.775732 4.657594 5.489759 4.686233 4.960821 5.678411 2.477679 5.935145 5.884480 5.889402 0.000000 5.203264 4.190109 2.811293 4.816982 2.183892 6.210236 5.243310 6.936396 4.429507 6.541379 1.095355 7.155280 2.577272 3.170561 3.095265 2.542422 8.010389 3.489784 4.654951 5.255976 7.383439 0.000000 4.338464 4.201558 2.799659 5.246755 2.181076 6.540217 4.826709 6.927840 5.348869 6.197796 1.096402 7.738390 3.095708 2.597315 2.537699 3.093595 7.997667 4.568161 5.683508 6.252290 6.840900 1.766544 0.000000 5.249852 4.675842 3.493329 5.423279 2.175888 6.678576 5.456569 7.218694 5.294915 6.699908 1.095723 7.695236 3.773644 3.788013 2.507479 2.511573 8.248302 4.591078 5.279733 6.288089 7.419155 1.766881 1.765945 0.000000 6.138454 4.164699 5.284002 2.838113 5.643922 2.154666 4.787577 3.244950 2.847802 4.453547 6.972402 1.098963 5.346340 6.226824 5.942016 4.945140 3.487211 3.933949 2.530724 2.804761 5.348704 7.010025 7.739585 7.449129 0.000000 6.156165 4.613139 5.986110 3.458858 6.610382 2.168447 4.791159 2.608694 4.004041 4.005374 8.037484 1.097364 6.159752 6.732737 6.758668 6.125846 2.341427 5.085094 4.048733 3.812259 4.676259 8.169520 8.647584 8.616099 1.765337 0.000000 6.139948 4.189977 5.328476 2.870548 6.123627 2.153691 4.788957 3.215237 2.912807 4.431688 7.387434 1.099149 5.195888 6.126460 6.550112 5.646075 3.438179 3.920522 3.196711 2.339012 5.316152 7.301253 8.014233 8.071442 1.772956 1.765733 0.000000 0.986797 3.217736 3.726429 4.378849 4.366529 4.636953 1.970073 3.873742 5.716204 2.488394 5.416087 6.111054 4.680769 3.259186 3.810620 5.057321 4.589171 5.820060 6.293960 6.406602 2.332801 6.149114 5.167638 6.082654 6.663578 6.463014 6.649513 0.000000</array>
                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="152">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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="152">1.13225 0.85949 0.94435 0.88941 1.17023 0.99304 1.31212 0.41142 0.19998 0.52605 1.17431 0.81384 0.75073 0.38966 0.91268 0.90335 0.80062 -0.10560 -0.07180 0.21200 1.17423 0.81415 0.71955 0.68771 0.86905 0.93631 0.88238 0.09395 0.22186 0.13500 1.17435 0.81377 0.75209 0.42106 0.91735 0.90257 0.78045 -0.08655 -0.03627 0.19890 1.17430 0.81425 0.72664 0.60434 0.86403 0.91961 0.87395 0.05435 0.19936 0.13402 1.17432 0.81393 0.75188 0.36540 0.90330 0.91189 0.79704 -0.19470 -0.10466 0.18558 1.17439 0.81383 0.77253 0.32701 0.86082 0.86671 0.82866 0.02756 -0.01362 0.20207 1.17436 0.81402 0.75155 0.53512 0.92830 0.92086 0.78050 0.20518 0.09726 0.24990 1.17414 0.81426 0.72201 0.72769 0.93783 0.89219 0.92185 0.23285 0.17728 0.23367 1.17427 0.81410 0.74282 0.52182 0.90642 0.93163 0.82433 0.06489 0.19259 0.27422 1.17423 0.81435 0.72687 0.67343 0.88042 0.91985 0.91962 0.14364 0.23109 0.22481 1.17416 0.81427 0.72325 0.72711 0.90715 0.91832 0.92279 0.20679 0.21164 0.23301 0.51436 0.29504 0.50823 0.24675 0.51301 0.26239 0.51620 0.27431 0.52073 0.24608 0.51391 0.25128 0.51117 0.25365 0.51245 0.26127 0.51973 0.25846 0.51557 0.27395 0.51460 0.26642 0.51553 0.26332 0.51249 0.26530 0.51524 0.25296 0.51232 0.26344 0.48570 0.16061</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8172 0.4392 0.2921</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9726</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.4696 -62.0525 -76.2764</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3020 -0.6729 1.3102</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.2034 8.2137 -6.0102 -1.3020 -0.6729 1.3102</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.2517 62.3826 -0.9455 -11.7026 5.2856 3.1569 -0.8481 1.8975 1.3363 -0.8754</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2089.9256 -838.7176 -184.4229 -4.1625 -24.5017 -3.0862 3.0367 -6.0651 -1.9879 -521.9764 -384.0453 -198.6679 6.9109 -5.9704 4.6649</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="0.966291"
                                 y3="2.468183"
                                 z3="-0.221753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.341125"
                                 y3="0.135066"
                                 z3="-0.315479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.805518"
                                 y3="-0.161151"
                                 z3="-0.607075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.65448"
                                 y3="-0.878767"
                                 z3="-0.200074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.622549"
                                 y3="-0.47486"
                                 z3="0.678392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.014053"
                                 y3="-0.532945"
                                 z3="0.087083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.051296"
                                 y3="1.488354"
                                 z3="-0.118787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.358533"
                                 y3="0.825996"
                                 z3="0.263502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.307934"
                                 y3="-2.34949"
                                 z3="-0.379371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.385722"
                                 y3="1.842785"
                                 z3="0.166324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.106681"
                                 y3="-0.767676"
                                 z3="0.372922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.084517"
                                 y3="-1.605136"
                                 z3="0.205206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.902254"
                                 y3="-1.007297"
                                 z3="-1.313725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.260577"
                                 y3="0.71864"
                                 z3="-1.095448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.542547"
                                 y3="0.389734"
                                 z3="1.364901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.167347"
                                 y3="-1.337794"
                                 z3="1.204194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.398455"
                                 y3="1.094144"
                                 z3="0.483255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.7738"
                                 y3="-2.523295"
                                 z3="-0.477743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.665392"
                                 y3="-2.946514"
                                 z3="0.480895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.799956"
                                 y3="-2.768386"
                                 z3="-1.279349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.666609"
                                 y3="2.894635"
                                 z3="0.30999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.212257"
                                 y3="-1.645783"
                                 z3="-0.292741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.582609"
                                 y3="0.094171"
                                 z3="-0.131608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.67564"
                                 y3="-0.974991"
                                 z3="1.297994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.875396"
                                 y3="-2.307236"
                                 z3="1.036244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.07491"
                                 y3="-1.15494"
                                 z3="0.390071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.159367"
                                 y3="-2.217485"
                                 z3="-0.71424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.583029"
                                 y3="3.370639"
                                 z3="-0.092479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.1171</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16O/c1-4-5-10-9(3)8(2)6-7-11(10)12/h6-7,12H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,5,3,8,10,6,4,2,7,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28OC3CC3CC3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s6;s4;s7s8;s5;s6;s3;s3;s5;s5;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.417241 0.000000 2.786785 1.522241 0.000000 3.718796 1.425625 2.594651 0.000000 3.494990 2.562163 1.555114 3.416689 0.000000 4.240825 2.480959 3.899898 1.431953 4.674515 0.000000 1.416387 1.422698 2.531215 2.444116 3.411620 2.824968 0.000000 3.739881 2.846183 4.367114 2.454570 5.164836 1.412979 2.430680 0.000000 4.985827 2.568731 3.050796 1.521601 3.636046 2.535401 3.855232 3.834313 0.000000 2.464486 2.475973 3.846806 2.841797 4.658318 2.458693 1.409823 1.410555 4.362864 0.000000 4.548239 3.932970 2.573640 4.796804 1.543277 6.131899 4.756073 6.659637 4.749411 6.084709 0.000000 5.760492 3.877427 5.163074 2.568452 5.837125 1.519685 4.344546 2.537883 2.933464 3.843901 7.241740 0.000000 3.761302 2.176835 1.106650 2.791707 2.184226 4.186254 3.387109 4.899277 2.749441 4.596117 2.785982 5.247137 0.000000 2.345084 2.152488 1.104363 3.442523 2.168403 4.608395 2.625087 4.816062 4.064903 4.018864 2.788072 5.971739 1.776204 0.000000 3.053196 2.781149 2.176092 3.778786 1.106896 4.821488 3.183758 5.042220 4.321004 4.356517 2.184065 6.081796 3.088156 2.498200 0.000000 4.238080 2.795319 2.190002 3.185182 1.108302 4.402252 3.828808 5.103967 3.107768 4.880324 2.185650 5.352712 2.553315 3.086416 1.775093 0.000000 4.629905 3.942368 5.463142 3.448001 6.225137 2.172773 3.423642 1.096190 4.706810 2.170714 7.733409 2.731663 5.978520 5.887100 6.047230 6.116554 0.000000 5.001743 2.698225 2.580870 2.195804 2.991756 3.471692 4.111321 4.645289 1.100015 4.913350 3.861855 4.024432 2.066524 3.619697 3.874215 2.485216 5.605096 0.000000 5.698688 3.338176 3.879087 2.177019 4.118086 2.792720 4.517165 4.140750 1.106467 4.853371 5.247063 2.779832 3.684294 4.947676 4.711994 3.336997 4.878171 1.780274 0.000000 5.626703 3.265140 3.746748 2.180976 4.561419 2.887622 4.475179 4.210597 1.107935 4.867852 5.550489 2.962477 3.225609 4.643278 5.304536 4.125466 4.977761 1.783074 1.774343 0.000000 2.719701 3.469500 4.715347 3.939941 5.466817 3.452348 2.184196 2.181786 5.460958 1.098146 6.837204 4.719045 5.531573 4.704572 5.010425 5.780335 2.504212 5.994171 5.928799 5.945324 0.000000 5.240807 4.261174 2.845230 4.927680 2.200303 6.336372 5.294428 7.042328 4.575460 6.611976 1.106944 7.313858 2.605031 3.169210 3.111116 2.552906 8.126027 3.553482 5.107041 5.230288 7.452499 0.000000 4.326872 4.245664 2.829045 5.327138 2.195844 6.630011 4.839111 6.990790 5.472685 6.226347 1.106272 7.860402 3.129687 2.590518 2.547303 3.109402 8.066932 4.634432 6.096100 6.203511 6.862240 1.786215 0.000000 5.284349 4.756421 3.539665 5.537477 2.202095 6.812760 5.515366 7.334393 5.434962 6.779428 1.105645 7.862017 3.809697 3.798615 2.533187 2.536130 8.374731 4.557942 5.751623 6.311982 7.494950 1.787491 1.787603 0.000000 6.256656 4.258874 5.405288 2.915729 5.806295 2.188819 4.869922 3.268244 2.932169 4.494281 7.180505 1.107836 5.480706 6.330739 6.061004 5.137829 3.485509 3.956700 2.366687 3.143578 5.389627 7.241447 7.921646 7.672127 0.000000 6.238193 4.654383 6.046598 3.481937 6.738070 2.173893 4.841013 2.624133 4.026053 4.033379 8.190769 1.103508 6.217009 6.771666 6.864914 6.297778 2.350458 5.112288 3.852635 4.014410 4.712259 8.329724 8.762709 8.799365 1.784421 0.000000 6.262514 4.236385 5.374949 2.886346 6.197315 2.188959 4.873183 3.295465 2.874062 4.517411 7.488613 1.107229 5.238696 6.175916 6.605471 5.729584 3.529596 3.952121 2.860025 2.487902 5.423204 7.405764 8.100704 8.184144 1.775638 1.785140 0.000000 0.988953 3.252258 3.772642 4.427241 4.420605 4.692019 1.986469 3.905730 5.796206 2.505454 5.455124 6.188526 4.732665 3.294421 3.853500 5.134274 4.622350 5.909592 6.464807 6.403822 2.334402 6.194828 5.170437 6.129223 6.743367 6.512305 6.754203 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3118905 0.6631890 0.4647835</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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 5460 NPrTT= 27328 LenC2= 5200 LenP2D= 17811.</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= 152 RedAO= T EigKep= 4.21D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-503.009850596912</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.108551579527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098700982616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.302892045642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194340466114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.306220248150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003328202508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.313147319619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006927071469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.313622772816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000475453198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.313633234804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010461987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.313636136678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002901874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.313640083648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003946971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.313640149437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.313640248742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.313640324580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.313640329710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.313640329803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.313640329825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.313640329819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-503.313640330</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.011776445306e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.576764579368e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.693574182928e+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=69491460.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89742 IEndB=       89742 NGot=   939524096 MDV=   871823349</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823349 LenY=   871799804</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=  11628 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">-3.21497878e-01 1.72791774e-01 1.14914768e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018101486 0.018726946 -0.001586702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001130928 0.006381335 -0.004404470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003314911 0.004004713 -0.009491550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002880133 0.000389056 -0.000401649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000626857 0.000703770 0.003938954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003919674 -0.001407587 0.001351096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002162083 -0.005749043 0.000144603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005694452 0.004369489 0.001577432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005175998 -0.008941095 -0.002908900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000697854 -0.001252550 0.000300995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004241021 -0.000197211 0.003489859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005658793 -0.006331494 0.000670999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001676106 0.000438829 0.002286076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001226414 -0.003038380 0.004287529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000375761 -0.000064883 -0.001417221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000484969 -0.001033810 -0.000465506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004518427 -0.000202691 0.000908169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000039216 -0.000438621 0.000744481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001302413 -0.004328256 0.003898818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003754230 -0.002966439 -0.001557294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001684359 0.009220265 0.001016659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000223880 -0.005962485 -0.004438231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002132806 0.005235430 -0.003152635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003952636 -0.001603152 0.005518013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000707004 -0.005404308 0.002409898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002761014 0.003427159 0.000875720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001014389 -0.004856630 -0.003724595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000399839 0.000881643 0.000129453</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018726946</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004457812</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">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">-503.318360167908</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318400523141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040355233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318494007914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093484772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318493964531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000043383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318494170499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318494187816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318494191555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318494191789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318494191799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318494191793</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">-503.318494192</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.006299280313e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.558353207518e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.604698380045e+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=69491460.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89742 IEndB=       89742 NGot=   939524096 MDV=   871823349</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823349 LenY=   871799804</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=  11628 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">
                  <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="152">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="152">-18.784142 -9.953973 -9.905954 -9.900973 -9.899853 -9.898091 -9.895688 -9.886233 -9.885688 -9.882607 -9.882344 -9.874147 -0.959828 -0.773581 -0.712877 -0.695286 -0.674125 -0.633802 -0.601592 -0.594583 -0.538766 -0.525766 -0.499570 -0.465039 -0.435863 -0.411606 -0.388968 -0.381601 -0.377899 -0.366436 -0.356034 -0.346938 -0.345557 -0.340322 -0.334252 -0.316706 -0.315621 -0.305683 -0.294922 -0.287059 -0.271969 -0.270941 -0.265940 -0.204099 -0.180897 -0.026432 -0.013318 0.037788 0.079992 0.094086 0.099984 0.108147 0.115395 0.124541 0.131716 0.140683 0.148388 0.150539 0.155432 0.158942 0.171271 0.174578 0.185174 0.187584 0.192836 0.200822 0.206237 0.222865 0.225320 0.241600 0.252419 0.258708 0.268015 0.272792 0.278537 0.284121 0.291509 0.298364 0.317912 0.319150 0.337390 0.346295 0.360259 0.364457 0.381001 0.387816 0.390385 0.402419 0.407872 0.414905 0.424089 0.428697 0.430517 0.443959 0.453779 0.463509 0.485203 0.496277 0.525409 0.538781 0.570118 0.586394 0.589419 0.611250 0.640110 0.666940 0.712587 0.724798 0.752357 0.760325 0.812495 0.831031 0.878192 0.879142 0.909303 0.947321 0.969394 0.989436 0.999983 1.011374 1.021286 1.058767 1.061006 1.089942 1.109017 1.118079 1.128750 1.141488 1.155832 1.161827 1.189064 1.206037 1.220480 1.238451 1.267526 1.306959 1.392443 1.426227 1.491399 1.735441 22.320438 22.558769 22.575112 22.589905 22.634745 22.658353 22.661588 22.687913 22.702396 22.724123 22.829242 41.530484</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">29.117072 15.955852 15.955243 15.954503 15.955381 15.954371 15.954958 15.955985 15.955684 15.958973 15.956625 15.957765 2.573577 1.509138 1.411704 1.555740 1.467742 1.452388 1.603757 1.421055 1.550496 1.471704 1.394011 1.500582 1.195875 1.283684 1.012422 0.904360 1.249993 1.228242 1.086979 1.323939 1.070778 1.098046 1.327399 1.275784 1.305518 1.719903 1.506444 1.218136 1.244155 1.501857 1.398584 1.210357 1.608203 1.428531 1.620699 1.474065 1.149543 1.128872 1.430838 1.421601 1.071309 0.982207 1.068918 1.181049 1.138191 1.078095 1.182293 1.166743 1.105807 1.223014 1.018932 1.355718 1.143661 1.377650 1.233573 1.015466 1.281175 1.424315 1.208869 1.340597 1.486435 1.234901 1.424413 1.255518 1.627485 1.434674 1.327677 1.351003 1.860178 1.638727 1.615314 1.763734 2.250003 1.639803 1.765381 1.676047 2.205945 2.025680 1.898775 1.493334 2.011335 2.360879 2.208955 1.941655 1.876524 2.110594 2.086396 2.186152 1.889400 1.856383 2.512414 2.175284 3.345696 2.174175 2.526216 2.213688 2.517853 2.467157 2.581657 2.280373 3.052684 3.180553 3.021917 2.936890 2.812129 2.964762 3.047997 2.868518 2.621506 2.669112 2.634096 2.670276 2.667082 2.800337 2.637013 2.695339 2.741637 2.756981 2.891230 2.656190 2.728422 2.627630 2.924098 2.690550 2.704680 2.907473 2.856066 5.086833 57.410874 57.413433 57.410477 57.407448 57.395822 57.402396 57.388218 57.383546 57.392259 57.395179 57.387646 105.845311</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.006299280313D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2081.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T01:08:40.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.438347 0.220210 -0.534193 0.162279 -0.364852 0.396027 0.140033 -0.457027 -0.833775 -0.447092 -0.708307 -0.838497 0.190608 0.245023 0.224607 0.209494 0.233184 0.234811 0.235175 0.226282 0.221814 0.210480 0.218987 0.221147 0.222204 0.231795 0.224238 0.353690</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-9.89809 -9.89569 -9.88623 -9.88569 -9.88261 -9.88234 -9.87415 -0.95983 -0.77358 -0.71288 -0.69529 -0.67413 -0.63380 -0.60159 -0.59458 -0.53877 -0.52577 -0.49957 -0.46504 -0.43586 -0.41161 -0.38897 -0.38160 -0.37790 -0.36644 -0.35603 -0.34694 -0.34556 -0.34032 -0.33425 -0.31671 -0.31562 -0.30568 -0.29492 -0.28706 -0.27197 -0.27094 -0.26594 -0.20410 -0.18090</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.02643 -0.01332 0.03779 0.07999 0.09409 0.09998 0.10815 0.11539 0.12454 0.13172 0.14068 0.14839 0.15054 0.15543 0.15894 0.17127 0.17458 0.18517 0.18758 0.19284 0.20082 0.20624 0.22286 0.22532 0.24160 0.25242 0.25871 0.26801 0.27279 0.27854 0.28412 0.29151 0.29836 0.31791 0.31915 0.33739 0.34630 0.36026 0.36446 0.38100 0.38782 0.39039 0.40242 0.40787 0.41491 0.42409 0.42870 0.43052 0.44396 0.45378 0.46351 0.48520 0.49628 0.52541 0.53878 0.57012 0.58639 0.58942 0.61125 0.64011 0.66694 0.71259 0.72480 0.75236 0.76032 0.81250 0.83103 0.87819 0.87914 0.90930 0.94732 0.96939 0.98944 0.99998 1.01137 1.02129 1.05877 1.06101 1.08994 1.10902 1.11808 1.12875 1.14149 1.15583 1.16183 1.18906 1.20604 1.22048 1.23845 1.26753 1.30696 1.39244 1.42623 1.49140 1.73544 22.32044 22.55877 22.57511 22.58990 22.63475 22.65835 22.66159 22.68791 22.70240 22.72412 22.82924 41.53048</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="152">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="152">-18.78414 -9.95397 -9.90595 -9.90097 -9.89985 -9.89809 -9.89569 -9.88623 -9.88569 -9.88261 -9.88234 -9.87415 -0.95983 -0.77358 -0.71288 -0.69529 -0.67413 -0.63380 -0.60159 -0.59458 -0.53877 -0.52577 -0.49957 -0.46504 -0.43586 -0.41161 -0.38897 -0.38160 -0.37790 -0.36644 -0.35603 -0.34694 -0.34556 -0.34032 -0.33425 -0.31671 -0.31562 -0.30568 -0.29492 -0.28706 -0.27197 -0.27094 -0.26594 -0.20410 -0.18090 -0.02643 -0.01332 0.03779 0.07999 0.09409 0.09998 0.10815 0.11539 0.12454 0.13172 0.14068 0.14839 0.15054 0.15543 0.15894 0.17127 0.17458 0.18517 0.18758 0.19284 0.20082 0.20624 0.22286 0.22532 0.24160 0.25242 0.25871 0.26801 0.27279 0.27854 0.28412 0.29151 0.29836 0.31791 0.31915 0.33739 0.34630 0.36026 0.36446 0.38100 0.38782 0.39039 0.40242 0.40787 0.41491 0.42409 0.42870 0.43052 0.44396 0.45378 0.46351 0.48520 0.49628 0.52541 0.53878 0.57012 0.58639 0.58942 0.61125 0.64011 0.66694 0.71259 0.72480 0.75236 0.76032 0.81250 0.83103 0.87819 0.87914 0.90930 0.94732 0.96939 0.98944 0.99998 1.01137 1.02129 1.05877 1.06101 1.08994 1.10902 1.11808 1.12875 1.14149 1.15583 1.16183 1.18906 1.20604 1.22048 1.23845 1.26753 1.30696 1.39244 1.42623 1.49140 1.73544 22.32044 22.55877 22.57511 22.58990 22.63475 22.65835 22.66159 22.68791 22.70240 22.72412 22.82924 41.53048</array>
                        <matrix cols="152"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="152">0.58057 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12679 0.02177 0.00488 0.02298 -0.00790 -0.00288 0.02000 0.00335 0.00408 0.00602 0.00763 0.01030 0.01461 0.01638 0.00461 -0.00070 -0.01361 -0.01012 0.00179 -0.01715 0.00703 -0.00096 -0.00276 0.01575 -0.01328 -0.03156 0.00871 0.00211 0.00412 -0.01469 0.00529 0.00084 -0.00096 -0.00188 -0.00054 0.05170 -0.00694 0.00708 0.01661 0.00735 -0.00074 -0.00356 0.01430 0.01137 0.00219 0.00687 0.01126 -0.02080 -0.00516 -0.00854 -0.00382 -0.00985 0.00251 0.01099 0.00017 -0.00396 0.00182 0.00896 -0.00479 -0.01244 -0.00809 -0.00422 -0.00744 0.00061 0.00091 -0.00511 -0.00864 -0.00982 -0.00135 -0.00612 -0.01096 -0.00121 0.00117 -0.00415 -0.00153 -0.00083 0.00493 -0.00572 -0.00078 0.00987 -0.01033 -0.00722 0.00442 0.00862 -0.00255 -0.00059 0.00525 0.00349 0.00024 0.00270 -0.00997 0.00884 -0.00117 0.00780 -0.01444 -0.01339 -0.00877 -0.01129 -0.01197 -0.00154 0.01500 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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="152">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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="152">1.13231 0.85945 0.94696 0.90016 1.15355 0.98549 1.31442 0.41477 0.20747 0.53232 1.17436 0.81388 0.74926 0.42088 0.90406 0.89362 0.79509 -0.09791 -0.09280 0.21315 1.17425 0.81416 0.71978 0.69136 0.85925 0.93862 0.88047 0.09087 0.22349 0.14104 1.17440 0.81381 0.75003 0.46356 0.90796 0.89051 0.77388 -0.09170 -0.04527 0.21166 1.17432 0.81427 0.72635 0.60970 0.85399 0.91978 0.87089 0.05271 0.20257 0.13765 1.17437 0.81397 0.75118 0.39328 0.89496 0.90265 0.78970 -0.19241 -0.10240 0.19320 1.17445 0.81386 0.76967 0.36463 0.84895 0.85651 0.82425 0.02824 -0.01465 0.20811 1.17439 0.81405 0.75156 0.54403 0.92363 0.91259 0.77659 0.20106 0.08994 0.25338 1.17418 0.81428 0.72095 0.74233 0.93549 0.87999 0.91755 0.24268 0.17803 0.22780 1.17431 0.81412 0.74275 0.53267 0.89852 0.92410 0.81779 0.05743 0.18434 0.27457 1.17426 0.81437 0.72541 0.68331 0.87195 0.91428 0.91321 0.14347 0.22977 0.22291 1.17420 0.81429 0.72204 0.73577 0.89865 0.91074 0.91874 0.20671 0.21217 0.23034 0.51447 0.29008 0.51103 0.24585 0.51349 0.26187 0.51521 0.28300 0.51733 0.25392 0.51376 0.24505 0.50916 0.26582 0.50807 0.26150 0.51381 0.27304 0.51108 0.28292 0.51069 0.27381 0.51129 0.27072 0.50870 0.26791 0.51260 0.25932 0.50897 0.26888 0.48575 0.16186</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.446893 0.226425 -0.533291 0.151154 -0.362233 0.381509 0.125985 -0.441218 -0.833271 -0.420603 -0.692949 -0.823654 0.195449 0.243123 0.224643 0.201783 0.228753 0.241194 0.225023 0.230429 0.213143 0.206000 0.215502 0.217988 0.223384 0.228077 0.222152 0.352395</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">-3.89231995e-01 1.08920177e-01 1.09306007e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9893 0.2768 0.2778</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0642</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.1954 -62.0626 -76.7241</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3754 -0.7295 1.4727</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.8680 8.2648 -6.3967 -1.3754 -0.7295 1.4727</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.9722 60.5391 -1.5914 -13.2174 4.1555 3.8037 -0.9558 1.6184 1.4615 -0.7496</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2164.3533 -857.4528 -181.7579 -15.0524 -20.0212 -11.2495 4.0163 -3.3165 -2.1381 -537.7522 -397.9830 -202.5366 4.8208 -6.0456 2.7052</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">-503.3184942</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.295E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.437E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.3888434,6.1446509,-4.7558076,-1.022581,-0.542369,1.0949457</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H16O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.389232 0.1089202 0.109306</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="0.96629084"
                        y3="2.46818308"
                        z3="-0.22175332">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008024 -0.000008517 0.000005548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000023 0.000009931 0.000003392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004294 -0.000002575 0.000011285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001434 -0.000007634 0.000000011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000229 -0.000005008 -0.000007732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002475 0.000003453 -0.000007862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000022290 0.000012503 -0.000004033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002473 0.000005661 0.000003597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004936 0.000008117 -0.000000113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005973 -0.000006378 0.000001385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000008163 -0.000002302 0.000007374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000206 0.000001791 -0.000009857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001802 0.000000489 -0.000001651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003080 -0.000000282 0.000002943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001497 -0.000003012 0.000006397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002336 -0.000003677 0.000004984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000504 0.000003225 -0.000003305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000659 -0.000001201 -0.000003986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002685 -0.000003917 -0.000003932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001045 0.000001507 -0.000006503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003470 0.000004587 0.000000013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000256 -0.000005311 0.000002344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003228 -0.000003226 0.000005722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002362 -0.000006372 0.000007318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003861 0.000002315 -0.000003914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003751 0.000004884 -0.000007563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001795 0.000004137 -0.000006116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005649 -0.000003189 0.000004255</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.34112531"
                        y3="0.13506595"
                        z3="-0.31547933"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.80551768"
                        y3="-0.16115087"
                        z3="-0.6070754"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.65448027"
                        y3="-0.87876726"
                        z3="-0.20007407"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.62254863"
                        y3="-0.47486007"
                        z3="0.67839153"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.01405254"
                        y3="-0.53294486"
                        z3="0.08708296"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.05129638"
                        y3="1.48835387"
                        z3="-0.1187874"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.35853326"
                        y3="0.82599552"
                        z3="0.26350247"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.30793379"
                        y3="-2.34949039"
                        z3="-0.37937078"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.38572218"
                        y3="1.84278487"
                        z3="0.1663238"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.10668119"
                        y3="-0.76767625"
                        z3="0.37292198"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.0845173"
                        y3="-1.60513606"
                        z3="0.20520587"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.90225355"
                        y3="-1.0072972"
                        z3="-1.31372469"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.26057698"
                        y3="0.71863999"
                        z3="-1.09544757"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.54254655"
                        y3="0.3897342"
                        z3="1.36490116"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.1673469"
                        y3="-1.33779404"
                        z3="1.20419438"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.39845488"
                        y3="1.09414414"
                        z3="0.48325465"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.77380041"
                        y3="-2.52329502"
                        z3="-0.4777427"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.66539191"
                        y3="-2.94651355"
                        z3="0.48089463"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.79995642"
                        y3="-2.7683856"
                        z3="-1.27934858"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.66660894"
                        y3="2.89463486"
                        z3="0.30998955"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.21225707"
                        y3="-1.64578335"
                        z3="-0.29274081"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.5826092"
                        y3="0.09417088"
                        z3="-0.13160795"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.67563973"
                        y3="-0.9749907"
                        z3="1.29799402"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.87539643"
                        y3="-2.30723617"
                        z3="1.0362441"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.07491003"
                        y3="-1.15493984"
                        z3="0.39007076"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.15936702"
                        y3="-2.21748538"
                        z3="-0.71424012"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.5830293"
                        y3="3.37063927"
                        z3="-0.09247914"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.1171</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H16O/c1-4-5-10-9(3)8(2)6-7-11(10)12/h6-7,12H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,5,3,8,10,6,4,2,7,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28OC3CC3CC3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s6;s4;s7s8;s5;s6;s3;s3;s5;s5;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219479</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H16O)]</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="0.96629"
                        y3="2.46818"
                        z3="-0.22175"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.34113"
                        y3="0.13507"
                        z3="-0.31548"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.80552"
                        y3="-0.16115"
                        z3="-0.60708"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.65448"
                        y3="-0.87877"
                        z3="-0.20007"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.62255"
                        y3="-0.47486"
                        z3="0.67839"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.01405"
                        y3="-0.53295"
                        z3="0.08708"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0513"
                        y3="1.48835"
                        z3="-0.11879"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.35853"
                        y3="0.8260"
                        z3="0.2635"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.30793"
                        y3="-2.34949"
                        z3="-0.37937"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.38572"
                        y3="1.84279"
                        z3="0.16632"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.10668"
                        y3="-0.76768"
                        z3="0.37292"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.08452"
                        y3="-1.60514"
                        z3="0.20521"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.90225"
                        y3="-1.0073"
                        z3="-1.31373"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.26058"
                        y3="0.71864"
                        z3="-1.09545"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.54255"
                        y3="0.38973"
                        z3="1.3649"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.16735"
                        y3="-1.33779"
                        z3="1.20419"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.39846"
                        y3="1.09414"
                        z3="0.48326"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.7738"
                        y3="-2.5233"
                        z3="-0.47774"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.66539"
                        y3="-2.94651"
                        z3="0.4809"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.79996"
                        y3="-2.76839"
                        z3="-1.27935"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.66661"
                        y3="2.89464"
                        z3="0.30999"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.21226"
                        y3="-1.64578"
                        z3="-0.29274"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.58261"
                        y3="0.09417"
                        z3="-0.13161"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.67564"
                        y3="-0.97499"
                        z3="1.29799"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.8754"
                        y3="-2.30724"
                        z3="1.03624"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.07491"
                        y3="-1.15494"
                        z3="0.39007"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.15937"
                        y3="-2.21748"
                        z3="-0.71424"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.58303"
                        y3="3.37064"
                        z3="-0.09248"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C11H16O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.1171</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/C11H16O/c1-4-5-10-9(3)8(2)6-7-11(10)12/h6-7,12H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,5,3,8,10,6,4,2,7,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28OC3CC3CC3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s6;s4;s7s8;s5;s6;s3;s3;s5;s5;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11810.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=000219479-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000219479</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000074 0.000023 0.007842 0.003019</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">-5.610386e-07</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">693.9349542375</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.966291"
                                 y3="2.468183"
                                 z3="-0.221753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.341125"
                                 y3="0.135066"
                                 z3="-0.315479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.805518"
                                 y3="-0.161151"
                                 z3="-0.607075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.65448"
                                 y3="-0.878767"
                                 z3="-0.200074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.622549"
                                 y3="-0.47486"
                                 z3="0.678392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.014053"
                                 y3="-0.532945"
                                 z3="0.087083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.051296"
                                 y3="1.488354"
                                 z3="-0.118787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.358533"
                                 y3="0.825996"
                                 z3="0.263502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.307934"
                                 y3="-2.34949"
                                 z3="-0.379371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.385722"
                                 y3="1.842785"
                                 z3="0.166324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.106681"
                                 y3="-0.767676"
                                 z3="0.372922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.084517"
                                 y3="-1.605136"
                                 z3="0.205206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.902254"
                                 y3="-1.007297"
                                 z3="-1.313725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.260577"
                                 y3="0.71864"
                                 z3="-1.095448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.542547"
                                 y3="0.389734"
                                 z3="1.364901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.167347"
                                 y3="-1.337794"
                                 z3="1.204194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.398455"
                                 y3="1.094144"
                                 z3="0.483255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.7738"
                                 y3="-2.523295"
                                 z3="-0.477743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.665392"
                                 y3="-2.946514"
                                 z3="0.480895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.799956"
                                 y3="-2.768386"
                                 z3="-1.279349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.666609"
                                 y3="2.894635"
                                 z3="0.30999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.212257"
                                 y3="-1.645783"
                                 z3="-0.292741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.582609"
                                 y3="0.094171"
                                 z3="-0.131608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.67564"
                                 y3="-0.974991"
                                 z3="1.297994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.875396"
                                 y3="-2.307236"
                                 z3="1.036244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.07491"
                                 y3="-1.15494"
                                 z3="0.390071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.159367"
                                 y3="-2.217485"
                                 z3="-0.71424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.583029"
                                 y3="3.370639"
                                 z3="-0.092479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.1171</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16O/c1-4-5-10-9(3)8(2)6-7-11(10)12/h6-7,12H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,5,3,8,10,6,4,2,7,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28OC3CC3CC3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s6;s4;s7s8;s5;s6;s3;s3;s5;s5;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.417241 0.000000 2.786785 1.522242 0.000000 3.718796 1.425624 2.594651 0.000000 3.494990 2.562164 1.555114 3.416689 0.000000 4.240825 2.480959 3.899899 1.431953 4.674516 0.000000 1.416386 1.422698 2.531215 2.444115 3.411620 2.824969 0.000000 3.739880 2.846183 4.367114 2.454570 5.164837 1.412979 2.430680 0.000000 4.985827 2.568731 3.050796 1.521600 3.636046 2.535401 3.855232 3.834313 0.000000 2.464486 2.475972 3.846806 2.841797 4.658318 2.458693 1.409824 1.410555 4.362864 0.000000 4.548238 3.932970 2.573639 4.796803 1.543276 6.131899 4.756072 6.659636 4.749411 6.084709 0.000000 5.760492 3.877427 5.163074 2.568452 5.837125 1.519684 4.344546 2.537884 2.933463 3.843901 7.241740 0.000000 3.761302 2.176835 1.106650 2.791707 2.184226 4.186255 3.387109 4.899277 2.749442 4.596118 2.785982 5.247137 0.000000 2.345084 2.152488 1.104364 3.442522 2.168404 4.608395 2.625087 4.816061 4.064903 4.018864 2.788072 5.971739 1.776203 0.000000 3.053196 2.781149 2.176092 3.778786 1.106896 4.821489 3.183758 5.042221 4.321004 4.356517 2.184064 6.081796 3.088156 2.498200 0.000000 4.238080 2.795319 2.190001 3.185182 1.108301 4.402252 3.828808 5.103967 3.107768 4.880323 2.185650 5.352712 2.553315 3.086416 1.775093 0.000000 4.629906 3.942368 5.463142 3.448002 6.225138 2.172772 3.423643 1.096190 4.706810 2.170715 7.733409 2.731663 5.978520 5.887100 6.047231 6.116554 0.000000 5.001743 2.698225 2.580871 2.195804 2.991756 3.471692 4.111321 4.645288 1.100015 4.913350 3.861855 4.024431 2.066525 3.619697 3.874215 2.485216 5.605095 0.000000 5.698688 3.338177 3.879088 2.177020 4.118086 2.792721 4.517166 4.140751 1.106468 4.853372 5.247063 2.779832 3.684295 4.947677 4.711994 3.336997 4.878171 1.780274 0.000000 5.626704 3.265141 3.746748 2.180976 4.561420 2.887623 4.475179 4.210598 1.107935 4.867853 5.550489 2.962478 3.225609 4.643278 5.304536 4.125466 4.977761 1.783073 1.774344 0.000000 2.719701 3.469500 4.715348 3.939941 5.466817 3.452348 2.184196 2.181785 5.460958 1.098147 6.837204 4.719045 5.531574 4.704572 5.010425 5.780335 2.504212 5.994171 5.928800 5.945325 0.000000 5.240806 4.261174 2.845229 4.927680 2.200303 6.336372 5.294427 7.042328 4.575460 6.611975 1.106944 7.313858 2.605031 3.169210 3.111115 2.552906 8.126027 3.553483 5.107042 5.230288 7.452499 0.000000 4.326871 4.245665 2.829044 5.327138 2.195844 6.630011 4.839110 6.990789 5.472685 6.226346 1.106272 7.860401 3.129686 2.590518 2.547302 3.109402 8.066932 4.634432 6.096100 6.203511 6.862240 1.786215 0.000000 5.284349 4.756421 3.539664 5.537477 2.202095 6.812760 5.515366 7.334393 5.434962 6.779428 1.105646 7.862017 3.809697 3.798616 2.533187 2.536131 8.374732 4.557943 5.751624 6.311982 7.494950 1.787491 1.787603 0.000000 6.256656 4.258873 5.405288 2.915729 5.806295 2.188819 4.869922 3.268244 2.932169 4.494281 7.180504 1.107836 5.480706 6.330739 6.061004 5.137829 3.485509 3.956699 2.366687 3.143578 5.389626 7.241446 7.921646 7.672127 0.000000 6.238193 4.654383 6.046598 3.481937 6.738071 2.173893 4.841013 2.624134 4.026053 4.033379 8.190769 1.103508 6.217010 6.771666 6.864914 6.297778 2.350458 5.112288 3.852635 4.014411 4.712259 8.329724 8.762709 8.799365 1.784421 0.000000 6.262514 4.236384 5.374949 2.886346 6.197315 2.188958 4.873183 3.295465 2.874062 4.517411 7.488613 1.107228 5.238697 6.175916 6.605471 5.729584 3.529595 3.952120 2.860025 2.487903 5.423204 7.405764 8.100704 8.184144 1.775638 1.785140 0.000000 0.988953 3.252258 3.772642 4.427240 4.420605 4.692019 1.986469 3.905729 5.796205 2.505454 5.455124 6.188525 4.732665 3.294421 3.853500 5.134274 4.622349 5.909592 6.464807 6.403822 2.334402 6.194828 5.170437 6.129223 6.743366 6.512305 6.754202 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H16O</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="0.966532"
                                 y3="2.491324"
                                 z3="-0.237162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.247027"
                                 y3="0.185187"
                                 z3="-0.321392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.695659"
                                 y3="-0.170234"
                                 z3="-0.625299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.787578"
                                 y3="-0.787518"
                                 z3="-0.195523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.510694"
                                 y3="-0.514877"
                                 z3="0.653497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.129519"
                                 y3="-0.386765"
                                 z3="0.102941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.088775"
                                 y3="1.553465"
                                 z3="-0.123597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.417372"
                                 y3="0.985201"
                                 z3="0.280034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.502192"
                                 y3="-2.271262"
                                 z3="-0.37532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.405262"
                                 y3="1.961803"
                                 z3="0.172586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.979063"
                                 y3="-0.867715"
                                 z3="0.335538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.241247"
                                 y3="-1.414758"
                                 z3="0.232284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.75197"
                                 y3="-1.020557"
                                 z3="-1.331313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.181484"
                                 y3="0.689825"
                                 z3="-1.119153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.471669"
                                 y3="0.353177"
                                 z3="1.339193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.025736"
                                 y3="-1.358035"
                                 z3="1.184752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.44366"
                                 y3="1.295362"
                                 z3="0.508429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.570747"
                                 y3="-2.488677"
                                 z3="-0.482868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.875818"
                                 y3="-2.852212"
                                 z3="0.489072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.018622"
                                 y3="-2.671207"
                                 z3="-1.27023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.642243"
                                 y3="3.024319"
                                 z3="0.316898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.043279"
                                 y3="-1.750273"
                                 z3="-0.329513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.484873"
                                 y3="-0.026449"
                                 z3="-0.174625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.547345"
                                 y3="-1.096539"
                                 z3="1.255944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.053271"
                                 y3="-2.123584"
                                 z3="1.062664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.211019"
                                 y3="-0.924742"
                                 z3="0.425046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.34883"
                                 y3="-2.024846"
                                 z3="-0.685416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.621114"
                                 y3="3.408676"
                                 z3="-0.106087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.1171</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16O/c1-4-5-10-9(3)8(2)6-7-11(10)12/h6-7,12H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,5,3,8,10,6,4,2,7,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28OC3CC3CC3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s6;s4;s7s8;s5;s6;s3;s3;s5;s5;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3118906 0.6631890 0.4647835</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= 5460 NPrTT= 27328 LenC2= 5200 LenP2D= 17811.</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= 152 RedAO= T EigKep= 4.21D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-503.032501669338</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.123948165317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091446495980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.307164193031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183216027714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.311519898301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004355705270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.317890944943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006371046642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318427972855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000537027913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318442632136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014659280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318445708708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003076572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318490163240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044454532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318490185067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318490281017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318490322312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318490327391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318490327520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318490327538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.318490327525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-503.318490328</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.006299280968e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.558353224282e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.604698516199e+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=69491716.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89998 IEndB=       89998 NGot=   939524096 MDV=   871823093</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823093 LenY=   871799548</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=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523660 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=69409913.</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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 2.37D+02 7.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 7.22D+01 1.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 1.29D-01 4.03D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 2.26D-05 4.42D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 2.34D-09 5.73D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 1.18D-13 2.83D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 1.91D-16 1.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 383 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 122.18 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">151.731 3.239 138.577 -7.234 3.684 76.225</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">254.226 13.390 259.570 -22.222 9.627 124.530</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">PT1159S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T01:13:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-18.78414 -9.95397 -9.90596 -9.90097 -9.89985 -9.89809 -9.89569 -9.88623 -9.88569 -9.88261 -9.88235 -9.87415 -0.95983 -0.77358 -0.71288 -0.69528 -0.67412 -0.63380 -0.60159 -0.59458 -0.53876 -0.52577 -0.49957 -0.46504 -0.43586 -0.41161 -0.38897 -0.38160 -0.37790 -0.36644 -0.35603 -0.34694 -0.34556 -0.34032 -0.33425 -0.31671 -0.31562 -0.30568 -0.29492 -0.28706 -0.27197 -0.27094 -0.26594 -0.20410 -0.18090</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.02643 -0.01332 0.03779 0.07999 0.09408 0.09998 0.10815 0.11539 0.12454 0.13172 0.14068 0.14839 0.15054 0.15543 0.15894 0.17127 0.17458 0.18517 0.18758 0.19283 0.20082 0.20623 0.22286 0.22532 0.24160 0.25241 0.25871 0.26802 0.27280 0.27854 0.28412 0.29151 0.29835 0.31790 0.31916 0.33739 0.34630 0.36026 0.36446 0.38101 0.38781 0.39037 0.40242 0.40788 0.41491 0.42408 0.42870 0.43052 0.44396 0.45377 0.46351 0.48520 0.49628 0.52541 0.53878 0.57012 0.58638 0.58942 0.61125 0.64012 0.66694 0.71258 0.72481 0.75236 0.76033 0.81251 0.83104 0.87819 0.87914 0.90930 0.94732 0.96939 0.98943 0.99998 1.01137 1.02128 1.05877 1.06100 1.08994 1.10902 1.11807 1.12875 1.14148 1.15582 1.16182 1.18906 1.20603 1.22048 1.23845 1.26753 1.30696 1.39245 1.42623 1.49139 1.73545 22.32044 22.55876 22.57511 22.58991 22.63475 22.65835 22.66158 22.68791 22.70240 22.72412 22.82924 41.53048</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.446899 0.226343 -0.533312 0.151005 -0.362241 0.381733 0.126032 -0.441194 -0.833274 -0.420651 -0.692923 -0.823676 0.195468 0.243126 0.224647 0.201782 0.228747 0.241201 0.225036 0.230436 0.213147 0.205991 0.215498 0.217983 0.223383 0.228074 0.222143 0.352393</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.094506 0.226343 -0.094718 0.151005 0.064189 0.381733 0.126032 -0.212447 -0.136600 -0.207504 -0.053451 -0.150077</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">-3.83488147e-01 1.24685967e-01 1.12493217e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.51730641e+02 3.23850635e+00 1.38577242e+02 -7.23444271e+00 3.68390511e+00 7.62254194e+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">-3.4653 0.0007 0.0008 0.0010 3.6790 11.9195 58.0389 74.5622 83.8562</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">57.5046 74.5506 83.7050 108.1288 130.0147 164.2508 181.6311 224.9906 273.9069 294.5185 307.3388 329.5244 345.8953 364.5034 378.3487 457.6384 492.8985 519.6379 545.5948 592.2462 667.4904 718.6738 743.8518 753.4935 790.3768 841.8419 876.3045 899.1360 913.4370 951.8559 998.5740 1023.0281 1047.9601 1049.9228 1068.4735 1095.3012 1100.2767 1155.5810 1177.7271 1221.3130 1232.9872 1255.3105 1269.2618 1286.3623 1299.2268 1344.9198 1377.4438 1386.8354 1391.7536 1403.8029 1432.3416 1461.2601 1463.5028 1472.9320 1473.9433 1475.7706 1481.0187 1484.4400 1487.7140 1500.6237 1597.7665 1616.2593 2963.3448 2970.8938 2973.0583 2982.6415 2997.9585 3028.8408 3033.7311 3041.3545 3058.8374 3070.1833 3074.2404 3078.1879 3106.8637 3110.7553 3137.2318 3583.6644</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">3.0096 3.1962 1.3106 1.3328 3.2028 1.5024 1.6954 1.1723 3.1884 2.9284 2.5025 1.1585 3.4448 3.4308 2.6186 5.9867 3.3819 3.0549 3.9438 3.6044 4.1021 4.0238 1.4423 2.2714 1.5229 1.8841 1.7155 1.8303 1.3202 2.2557 1.4439 1.4264 2.8654 1.6212 1.7369 2.1300 1.6723 1.3529 1.7425 2.0735 1.7677 1.6312 3.5913 1.2585 1.2513 1.4645 4.6732 1.2137 1.2467 1.2500 2.3269 1.2365 1.3285 1.0585 1.1447 1.0509 1.0665 1.0996 1.8387 1.0842 7.0441 6.4015 1.0379 1.0354 1.0412 1.0604 1.0638 1.0974 1.0968 1.0959 1.0996 1.0997 1.1015 1.0977 1.0876 1.0944 1.0962 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0059 0.0105 0.0054 0.0092 0.0319 0.0239 0.0330 0.0350 0.1409 0.1497 0.1393 0.0741 0.2428 0.2686 0.2208 0.7387 0.4841 0.4860 0.6917 0.7449 1.0768 1.2245 0.4702 0.7598 0.5605 0.7867 0.7761 0.8718 0.6490 1.2041 0.8483 0.8796 1.8541 1.0529 1.1683 1.5055 1.1928 1.0644 1.4240 1.8222 1.5833 1.5145 3.4088 1.2270 1.2445 1.5607 5.2242 1.3754 1.4228 1.4514 2.8127 1.5556 1.6765 1.3531 1.4652 1.3485 1.3783 1.4276 2.3977 1.4384 10.5951 9.8526 5.3701 5.3844 5.4226 5.5578 5.6330 5.9314 5.9474 5.9726 6.0617 6.1072 6.1333 6.1283 6.1853 6.2398 6.3566 8.0653</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.1804 0.6031 0.0551 0.2662 1.0777 2.7580 0.1803 0.0941 1.6612 16.7029 1.0830 103.8056 14.4400 7.0400 0.8466 2.9463 0.6007 3.6606 2.9381 4.3496 1.4298 3.4041 7.8360 6.9646 44.1666 1.7064 3.5211 1.9722 0.0308 34.3133 34.6209 10.6915 0.1390 0.6036 32.2880 21.6873 71.7845 35.8359 20.4361 16.5298 1.8415 47.6007 13.1990 0.1731 2.6114 2.0286 3.5772 10.5332 2.7903 26.1127 10.5808 7.6988 14.9153 9.8764 14.3662 10.2229 20.0268 8.4980 38.2014 6.5983 14.3058 10.5119 50.6738 45.3974 27.2393 12.8883 46.6955 3.6054 37.1740 8.1387 2.7190 55.9323 67.4929 29.0435 16.8948 21.6647 25.7011 26.4125</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="2.542547"
                        y3="0.389734"
                        z3="1.364901"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.167347"
                        y3="-1.337794"
                        z3="1.204194"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.398455"
                        y3="1.094144"
                        z3="0.483255"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.7738"
                        y3="-2.523295"
                        z3="-0.477743"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.665392"
                        y3="-2.946514"
                        z3="0.480895"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.799956"
                        y3="-2.768386"
                        z3="-1.279349"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.666609"
                        y3="2.894635"
                        z3="0.30999"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.212257"
                        y3="-1.645783"
                        z3="-0.292741"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.582609"
                        y3="0.094171"
                        z3="-0.131608"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.67564"
                        y3="-0.974991"
                        z3="1.297994"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.875396"
                        y3="-2.307236"
                        z3="1.036244"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.07491"
                        y3="-1.15494"
                        z3="0.390071"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.159367"
                        y3="-2.217485"
                        z3="-0.71424"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.583029"
                        y3="3.370639"
                        z3="-0.092479"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.1171</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H16O/c1-4-5-10-9(3)8(2)6-7-11(10)12/h6-7,12H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,5,3,8,10,6,4,2,7,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28OC3CC3CC3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s6;s4;s7s8;s5;s6;s3;s3;s5;s5;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
