<?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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287203</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.94188"
                        y3="-0.8534"
                        z3="-1.01987"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.17579"
                        y3="-0.60074"
                        z3="1.21372"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.48618"
                        y3="-0.46864"
                        z3="-0.69391"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.75029"
                        y3="-1.55081"
                        z3="0.18807"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.35226"
                        y3="0.45919"
                        z3="0.58236"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.32163"
                        y3="-0.83591"
                        z3="1.45016"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.2282"
                        y3="-1.34628"
                        z3="0.15267"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.15979"
                        y3="0.06196"
                        z3="0.68281"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.97601"
                        y3="1.07308"
                        z3="0.57592"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.41687"
                        y3="0.62379"
                        z3="-0.0231"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.93851"
                        y3="-0.84683"
                        z3="-0.98953"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.8234"
                        y3="-0.00528"
                        z3="-1.98013"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.75747"
                        y3="2.38825"
                        z3="0.45878"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.75948"
                        y3="2.01111"
                        z3="0.54991"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.60522"
                        y3="3.00024"
                        z3="0.32972"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.58746"
                        y3="-0.31149"
                        z3="0.20008"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.05292"
                        y3="-1.78695"
                        z3="-1.02889"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.04331"
                        y3="-2.59153"
                        z3="0.02648"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.16564"
                        y3="1.16528"
                        z3="0.76799"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.68589"
                        y3="-0.81824"
                        z3="2.33727"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.30939"
                        y3="-1.1884"
                        z3="1.76203"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.14655"
                        y3="-1.49911"
                        z3="-0.87676"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.26769"
                        y3="-2.11689"
                        z3="0.7710"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.39262"
                        y3="-0.03851"
                        z3="1.77746"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.21543"
                        y3="0.71338"
                        z3="-1.12238"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.99181"
                        y3="-1.64667"
                        z3="-1.73648"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.49666"
                        y3="0.00987"
                        z3="-1.38317"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.47258"
                        y3="-1.19858"
                        z3="-0.10051"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.79642"
                        y3="0.34811"
                        z3="-1.83038"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.37664"
                        y3="0.82813"
                        z3="-2.42891"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.78349"
                        y3="-0.81541"
                        z3="-2.71674"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.57911"
                        y3="3.10106"
                        z3="0.41711"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.68438"
                        y3="2.40082"
                        z3="0.08478"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.9777"
                        y3="1.9200"
                        z3="1.63432"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.68896"
                        y3="3.45315"
                        z3="-0.68196"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.70569"
                        y3="3.84244"
                        z3="1.04567"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.82027"
                        y3="-2.64142"
                        z3="-0.38598"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.95911"
                        y3="-1.28027"
                        z3="-0.68282"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.1204"
                        y3="-2.07278"
                        z3="-2.08331"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <formula concise="C15H22O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</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/C15H22O2/c1-15(2)9-7-12-10(13(15)8-9)5-4-6-11(12)14(16)17-3/h5,9,11-13H,4,6-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,15,13,14,7,6,4,9,10,8,5,16,3,2,1/E:(1,2)/CRV:5.3,10.3,14.3,16.1/rA:39OO1CCCCCCC3CCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s7;s5s8;s8;s3;s3;s9;s10;s13s14;s1s2s10;s1;s4;s5;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s17;s17;s17;/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-7545.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=000287203.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000287203</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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="41">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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">16 17 16 4 5 11 12 6 7 18 6 9 19 20 21 8 22 23 9 10 24 13 14 16 25 26 27 28 29 30 31 15 32 15 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.3811 1.4512 1.2072 1.5781 1.5836 1.5296 1.5193 1.559 1.5362 1.0932 1.5593 1.507 1.093 1.0915 1.0942 1.5539 1.1061 1.1055 1.5244 1.5473 1.1236 1.3383 1.5396 1.5149 1.1212 1.0957 1.0956 1.0951 1.0964 1.0964 1.0957 1.4994 1.0885 1.536 1.1062 1.1099 1.1116 1.1099 1.0943 1.0944 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">16 4 4 4 5 5 11 3 3 3 6 6 7 3 3 3 6 6 9 4 4 4 5 5 20 4 4 4 8 8 22 7 7 7 9 9 10 5 5 8 8 8 8 14 14 16 3 3 3 26 26 27 3 3 3 29 29 30 9 9 15 10 10 10 15 15 33 13 13 13 14 14 35 1 1 2 1 1 1 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">17 5 11 12 11 12 12 6 7 18 7 18 18 6 9 19 9 19 19 5 20 21 20 21 21 8 22 23 22 23 23 9 10 24 10 24 24 8 13 13 14 16 25 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 15 32 32 15 33 34 33 34 34 14 35 36 35 36 36 2 10 10 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">117.0235 84.9468 112.4089 118.6101 112.391 117.8215 109.0249 88.1149 110.968 116.4374 108.7066 117.2575 112.8877 87.9117 108.2081 116.9018 108.8318 117.1726 114.657 86.4176 116.8676 114.4478 116.7637 114.1092 107.4191 111.1117 109.8 109.8009 110.9854 109.2024 105.7989 113.0257 112.1021 107.642 109.42 106.3797 107.9725 114.201 123.3546 122.4304 109.766 109.6577 109.29 109.2414 109.4437 109.4281 111.0042 111.0881 112.6782 107.5233 107.1707 107.1199 113.0353 110.9916 111.0723 106.4728 107.2194 107.7724 123.8515 121.5735 114.5458 111.0823 110.3049 109.4758 109.9486 109.9188 105.9829 114.0662 108.2469 109.6606 109.6479 109.1561 105.729 121.507 108.0837 130.4093 109.6258 109.5207 102.7781 110.5945 112.0332 111.9932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">17 17 16 16 16 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 4 4 4 5 5 5 12 12 12 4 4 4 5 5 5 11 11 11 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 3 3 3 9 9 9 19 19 19 3 3 6 6 19 19 4 4 4 22 22 22 23 23 23 7 7 10 10 24 24 7 7 7 9 9 9 24 24 24 5 5 8 8 8 8 8 16 16 16 25 25 25 8 8 14 14 25 25 9 9 9 32 32 32 10 10 10 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">16 16 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">2 10 37 38 39 6 7 18 6 7 18 6 7 18 6 9 19 6 9 19 6 9 19 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 20 21 5 20 21 5 20 21 8 22 23 8 22 23 8 22 23 4 20 21 4 20 21 4 20 21 8 13 8 13 8 13 9 10 24 9 10 24 9 10 24 5 13 5 13 5 13 14 16 25 14 16 25 14 16 25 15 32 15 32 15 33 34 15 33 34 15 33 34 1 2 1 2 1 2 14 35 36 14 35 36 13 35 36 13 35 36 13 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">0.0346 -179.9509 59.9856 -61.524 179.2781 26.2295 -83.1024 145.9251 -85.9299 164.7382 33.7656 145.2731 35.9412 -95.0313 -26.2276 82.922 -145.8267 85.9499 -164.9005 -33.6492 -146.0216 -36.8719 94.3793 -74.3002 166.1135 45.9095 -168.1326 72.281 -47.9229 59.3355 -60.2508 179.5452 -53.596 -173.1459 66.9726 46.4476 -73.1022 167.0163 176.058 56.5082 -63.3733 -26.6145 -144.9136 88.2911 84.9079 -33.3912 -160.1865 -145.5711 96.1298 -30.6655 59.415 -63.7481 -179.6718 -35.8964 -159.0595 85.0167 -167.7943 69.0426 -46.8812 26.5196 144.916 -88.7126 -82.0179 36.3786 162.75 145.8742 -95.7294 30.642 -62.7141 115.9522 31.3949 -149.9389 164.8243 -16.5094 -23.1883 -147.4187 93.986 99.2915 -24.9389 -143.5342 -144.453 91.3166 -27.2787 25.7504 -152.9297 151.4354 -27.2447 -92.1643 89.1556 -179.5108 -59.4961 60.4539 54.2751 174.2897 -65.7603 -61.111 58.9036 178.8537 -174.3935 3.5303 4.1652 -177.9111 -60.4585 177.3654 61.117 179.2737 57.0976 -59.1508 59.4832 -62.6929 -178.9413 114.0311 -65.9526 -125.6347 54.3815 -5.8346 174.1817 -8.5715 113.7718 -131.3366 173.3731 -64.2836 50.608 36.5187 -85.0536 159.5585 158.9015 37.3292 -78.0587 -84.7974 153.6302 38.2424</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">234</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 10731 NPrTT= 53724 LenC2= 10008 LenP2D= 33209.</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= 214 RedAO= T EigKep= 9.88D-04 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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 10 out of a maximum of 234</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="111">0.00069 0.00335 0.00375 0.00494 0.00514 0.00700 0.01009 0.01057 0.01485 0.01835 0.01879 0.01926 0.02563 0.02747 0.02858 0.02982 0.03056 0.03251 0.03496 0.03708 0.03923 0.04212 0.04240 0.04447 0.04562 0.04864 0.04976 0.05125 0.05271 0.05327 0.05428 0.05506 0.05630 0.05717 0.05845 0.05934 0.06121 0.06349 0.06893 0.07437 0.07986 0.08122 0.08192 0.08779 0.09017 0.09468 0.09833 0.10214 0.10642 0.10645 0.10858 0.12817 0.12908 0.15353 0.15849 0.16000 0.16000 0.16002 0.16009 0.16019 0.16051 0.16228 0.16319 0.16736 0.17553 0.19294 0.20873 0.21684 0.22081 0.23411 0.23657 0.24701 0.25231 0.26285 0.26579 0.27141 0.27515 0.27828 0.28375 0.29134 0.29686 0.30479 0.31000 0.31234 0.31457 0.31736 0.32224 0.32410 0.32605 0.32651 0.33011 0.33074 0.33119 0.34095 0.34162 0.34171 0.34205 0.34222 0.34275 0.34304 0.34314 0.34403 0.34460 0.34536 0.34737 0.34942 0.35939 0.37556 0.46319 0.55235 0.88396</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.89974720D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00162172 0.00000121 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000105 0.00000059 0.00000059</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="255">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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="255">2.64589 2.80513 2.36950 2.99913 3.02809 2.92121 2.90604 2.97094 2.92629 2.08781 2.97690 2.86595 2.08607 2.08348 2.08113 2.96423 2.09308 2.09200 2.90193 2.93550 2.09800 2.56916 2.94457 2.87071 2.09019 2.09250 2.09184 2.08600 2.08346 2.09224 2.09283 2.86935 2.07837 2.92283 2.09109 2.09108 2.10054 2.09533 2.08436 2.08444 2.07672 2.01750 1.48250 1.95790 2.08009 1.95394 2.06581 1.89625 1.53118 1.93801 2.03635 1.90406 2.06555 1.95037 1.51998 1.90470 2.04113 1.91043 2.07662 1.96437 1.50710 2.05157 1.96956 2.05052 1.96454 1.89778 1.94539 1.91373 1.91455 1.92801 1.89792 1.86232 1.95484 1.97677 1.86316 1.93496 1.87437 1.85228 1.99101 2.15551 2.13608 1.91309 1.92657 1.91547 1.91001 1.90792 1.89056 1.92451 1.92868 1.97255 1.87791 1.87742 1.87938 1.97310 1.92478 1.92940 1.86900 1.88580 1.87825 2.16350 2.07882 2.04052 1.93870 1.92425 1.88666 1.91986 1.92150 1.87140 1.96882 1.90401 1.91987 1.91933 1.90559 1.84196 2.13929 1.94596 2.19785 1.92442 1.92458 1.82884 1.90301 1.94079 1.94157 -0.01230 3.11610 1.06513 -1.03728 -3.12817 0.48008 -1.43288 2.58823 -1.46887 2.90136 0.63928 2.57077 0.65781 -1.60426 -0.47930 1.43356 -2.59507 1.47367 -2.89666 -0.64211 -2.58348 -0.67062 1.58394 -1.30059 2.90868 0.80130 -2.93308 1.27620 -0.83119 1.03621 -1.03770 3.13810 -0.93441 -3.02610 1.18214 0.82418 -1.26751 2.94074 3.07724 0.98555 -1.08939 -0.48806 -2.56903 1.48368 1.45798 -0.62299 -2.85347 -2.56991 1.63230 -0.59817 1.07116 -1.06926 -3.10901 -0.58800 -2.72843 1.51502 -2.90527 1.23749 -0.80225 0.48325 2.56520 -1.49341 -1.42392 0.65804 2.88261 2.56677 -1.63446 0.59012 -1.11317 1.99241 0.52321 -2.65439 2.87382 -0.30378 -0.45895 -2.66308 1.58797 1.67326 -0.53088 -2.56301 -2.57170 1.50735 -0.52478 0.49607 -2.60996 2.72276 -0.38328 -1.54411 1.63303 3.10081 -1.07728 1.00526 0.88616 2.99126 -1.20939 -1.14384 0.96126 3.04379 -3.07239 0.03980 0.03027 -3.14072 -1.08118 3.06917 1.02868 3.08689 0.95405 -1.08644 1.01898 -1.11386 3.12884 2.21165 -0.94367 -1.96459 1.16327 0.11408 -3.04124 -0.19927 1.93909 -2.33144 2.97113 -1.17370 0.83896 0.71651 -1.41324 2.85670 2.85189 0.72214 -1.29110 -1.37271 2.78073 0.76748</array>
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                     </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">0.000211 0.000023 0.007877 0.001622</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.494270e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">16 17 16 4 5 11 12 6 7 18 6 9 19 20 21 8 22 23 9 10 24 13 14 16 25 26 27 28 29 30 31 15 32 15 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4001 1.4844 1.2539 1.5871 1.6024 1.5458 1.5378 1.5722 1.5485 1.1048 1.5753 1.5166 1.1039 1.1025 1.1013 1.5686 1.1076 1.107 1.5356 1.5534 1.1102 1.3595 1.5582 1.5191 1.1061 1.1073 1.107 1.1039 1.1025 1.1072 1.1075 1.5184 1.0998 1.5467 1.1066 1.1066 1.1116 1.1088 1.103 1.103 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">16 4 4 4 5 5 11 3 3 3 6 6 7 3 3 3 6 6 9 4 4 4 5 5 20 4 4 4 8 8 22 7 7 7 9 9 10 5 5 8 8 8 8 14 14 16 3 3 3 26 26 27 3 3 3 29 29 30 9 9 15 10 10 10 15 15 33 13 13 13 14 14 35 1 1 2 1 1 1 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">17 5 11 12 11 12 12 6 7 18 7 18 18 6 9 19 9 19 19 5 20 21 20 21 21 8 22 23 22 23 23 9 10 24 10 24 24 8 13 13 14 16 25 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 15 32 32 15 33 34 33 34 34 14 35 36 35 36 36 2 10 10 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">115.5945 84.9411 112.1795 119.1805 111.9526 118.3623 108.6471 87.73 111.04 116.6744 109.0945 118.347 111.748 87.0882 109.1311 116.9482 109.4597 118.9818 112.5503 86.3503 117.5465 112.8476 117.4861 112.5599 108.7346 111.4624 109.6484 109.6954 110.467 108.7427 106.703 112.0038 113.2607 106.7512 110.865 107.3935 106.128 114.0766 123.5017 122.3882 109.6122 110.3842 109.7481 109.4356 109.3155 108.3209 110.2665 110.5054 113.0191 107.5965 107.5681 107.6806 113.0505 110.282 110.5463 107.0859 108.0486 107.6155 123.9594 119.1073 116.9131 111.0793 110.2515 108.0979 110.0 110.094 107.2234 112.8049 109.0917 110.0007 109.9695 109.1822 105.5367 122.5725 111.4952 125.9274 110.2611 110.2702 104.785 109.0342 111.1991 111.2439</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="131">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">17 17 16 16 16 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 4 4 4 5 5 5 12 12 12 4 4 4 5 5 5 11 11 11 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 3 3 3 9 9 9 19 19 19 3 3 6 6 19 19 4 4 4 22 22 22 23 23 23 7 7 10 10 24 24 7 7 7 9 9 9 24 24 24 5 5 8 8 8 8 8 16 16 16 25 25 25 8 8 14 14 25 25 9 9 9 32 32 32 10 10 10 33 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">16 16 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">2 10 37 38 39 6 7 18 6 7 18 6 7 18 6 9 19 6 9 19 6 9 19 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 20 21 5 20 21 5 20 21 8 22 23 8 22 23 8 22 23 4 20 21 4 20 21 4 20 21 8 13 8 13 8 13 9 10 24 9 10 24 9 10 24 5 13 5 13 5 13 14 16 25 14 16 25 14 16 25 15 32 15 32 15 33 34 15 33 34 15 33 34 1 2 1 2 1 2 14 35 36 14 35 36 13 35 36 13 35 36 13 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">-0.7046 178.5394 61.0273 -59.432 -179.2312 27.5063 -82.098 148.2945 -84.1601 166.2356 36.6281 147.2942 37.6899 -91.9176 -27.4617 82.137 -148.6865 84.4348 -165.9665 -36.79 -148.0224 -38.4236 90.7529 -74.5184 166.6551 45.911 -168.0529 73.1206 -47.6235 59.3706 -59.4559 179.8 -53.5378 -173.3827 67.7318 47.2222 -72.6228 168.4917 176.3127 56.4678 -62.4177 -27.9635 -147.1946 85.0086 83.5363 -35.6947 -163.4916 -147.245 93.524 -34.2728 61.3732 -61.2642 -178.1329 -33.6899 -156.3273 86.804 -166.4597 70.9029 -45.9658 27.6882 146.9754 -85.5659 -81.5845 37.7027 165.1614 147.0653 -93.6475 33.8112 -63.7802 114.1568 29.9777 -152.0853 164.6578 -17.4052 -26.2957 -152.5835 90.9841 95.8708 -30.417 -146.8494 -147.3473 86.3649 -30.0675 28.4229 -149.54 156.0024 -21.9604 -88.4712 93.5659 177.6633 -61.7233 57.597 50.7733 171.3866 -69.2931 -65.5373 55.076 174.3963 -176.0351 2.2806 1.7344 180.05 -61.947 175.8504 58.9391 176.8656 54.6631 -62.2483 58.383 -63.8195 179.2691 126.7181 -54.0686 -112.5629 66.6503 6.5364 -174.2503 -11.4171 111.1016 -133.5818 170.2333 -67.248 48.0686 41.053 -80.9726 163.6768 163.4015 41.3758 -73.9747 -78.6502 159.3241</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.941875"
                                 y3="-0.8534"
                                 z3="-1.019871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.175792"
                                 y3="-0.600743"
                                 z3="1.213717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.486175"
                                 y3="-0.46864"
                                 z3="-0.693905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.750294"
                                 y3="-1.550805"
                                 z3="0.188069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.352261"
                                 y3="0.459186"
                                 z3="0.582362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.321627"
                                 y3="-0.835911"
                                 z3="1.450163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.228198"
                                 y3="-1.346275"
                                 z3="0.152668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.159789"
                                 y3="0.061957"
                                 z3="0.682809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.976012"
                                 y3="1.073081"
                                 z3="0.575923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.416873"
                                 y3="0.623786"
                                 z3="-0.023095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.938512"
                                 y3="-0.846832"
                                 z3="-0.989534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.823402"
                                 y3="-0.005284"
                                 z3="-1.980125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.757469"
                                 y3="2.388251"
                                 z3="0.458782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.759475"
                                 y3="2.011111"
                                 z3="0.549909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.605217"
                                 y3="3.000243"
                                 z3="0.329721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.587459"
                                 y3="-0.31149"
                                 z3="0.20008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.052921"
                                 y3="-1.786947"
                                 z3="-1.028894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.043314"
                                 y3="-2.591531"
                                 z3="0.026483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.165641"
                                 y3="1.165276"
                                 z3="0.767994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.685891"
                                 y3="-0.818238"
                                 z3="2.337268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.309387"
                                 y3="-1.188404"
                                 z3="1.762031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.146552"
                                 y3="-1.499109"
                                 z3="-0.876763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.267685"
                                 y3="-2.116893"
                                 z3="0.771002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.392621"
                                 y3="-0.038509"
                                 z3="1.777456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.21543"
                                 y3="0.713384"
                                 z3="-1.122381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.991814"
                                 y3="-1.646673"
                                 z3="-1.736475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.496658"
                                 y3="0.009865"
                                 z3="-1.383169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.47258"
                                 y3="-1.198583"
                                 z3="-0.100509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.796424"
                                 y3="0.348108"
                                 z3="-1.830377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.376643"
                                 y3="0.828134"
                                 z3="-2.428907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.783487"
                                 y3="-0.815406"
                                 z3="-2.716738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.579105"
                                 y3="3.101064"
                                 z3="0.417108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.684379"
                                 y3="2.400821"
                                 z3="0.084775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.977704"
                                 y3="1.919995"
                                 z3="1.634324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.688961"
                                 y3="3.453151"
                                 z3="-0.681963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.705686"
                                 y3="3.842435"
                                 z3="1.045674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.820274"
                                 y3="-2.641424"
                                 z3="-0.385983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.959105"
                                 y3="-1.28027"
                                 z3="-0.682815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.120396"
                                 y3="-2.072781"
                                 z3="-2.08331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C15H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22O2/c1-15(2)9-7-12-10(13(15)8-9)5-4-6-11(12)14(16)17-3/h5,9,11-13H,4,6-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,15,13,14,7,6,4,9,10,8,5,16,3,2,1/E:(1,2)/CRV:5.3,10.3,14.3,16.1/rA:39OO1CCCCCCC3CCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s7;s5s8;s8;s3;s3;s9;s10;s13s14;s1s2s10;s1;s4;s5;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.259971 0.000000 5.451424 5.976148 0.000000 4.895094 5.120634 1.578125 0.000000 5.684884 5.664047 1.583557 2.134923 0.000000 5.814278 5.507525 2.181511 1.558966 1.559260 0.000000 3.415719 3.642635 2.566201 1.536184 2.820633 2.515236 0.000000 3.387772 3.133258 3.029521 2.548369 2.545246 2.748167 1.553931 0.000000 4.648411 4.521719 2.503989 2.763100 1.506974 2.493838 2.567422 1.524415 0.000000 2.345479 2.474464 4.108183 3.847646 3.821000 4.275229 2.572604 1.547324 2.507307 0.000000 6.880457 7.451724 1.529611 2.582755 2.587032 2.926868 3.914141 4.518706 3.861752 5.637098 0.000000 4.934496 5.962142 1.519319 2.663653 2.657398 3.564414 2.981902 3.320962 2.900745 3.837327 2.482572 0.000000 5.136133 4.997455 3.532554 4.071259 2.505978 3.718151 3.784246 2.510616 1.338340 2.841356 4.762606 3.579594 0.000000 3.473860 3.044401 5.071665 5.013647 4.394985 5.056816 3.921822 2.525046 2.891966 1.539604 6.557803 4.827414 2.546673 0.000000 4.704459 4.511807 4.757905 5.126454 3.907362 4.953573 4.429238 2.992758 2.504966 2.535905 6.098024 4.501863 1.499368 1.535961 0.000000 1.381144 1.207171 5.154189 4.511335 5.014072 5.092823 3.000159 2.503212 3.841435 1.514866 6.655079 4.929782 4.306283 2.490464 3.861822 0.000000 1.451211 2.684351 6.679066 5.934144 6.976218 6.905437 4.462988 4.637332 6.003779 3.711066 8.046637 6.213722 6.541048 4.709327 6.053898 2.415560 0.000000 5.382199 5.710677 2.285115 1.093198 3.116300 2.277394 2.204820 3.510758 3.856216 4.723729 2.769123 3.280779 5.161251 5.993287 6.194724 5.164570 6.239011 0.000000 6.676321 6.597823 2.295322 3.117149 1.092982 2.276502 3.913449 3.504719 2.199970 4.681716 2.781153 3.274748 2.718561 5.001976 4.216463 5.966701 8.003253 3.990370 0.000000 5.717328 4.994560 3.154470 2.271532 2.270585 1.091525 2.678837 2.630307 2.680178 4.156668 4.017802 4.395416 3.830437 4.803167 4.884692 4.804777 6.723348 2.934629 2.930292 0.000000 6.850510 6.534795 2.688375 2.244875 2.241040 1.094158 3.479755 3.842305 3.459163 5.367331 2.843164 4.196624 4.582925 6.115513 5.909349 6.162910 7.896271 2.565898 2.559020 1.761721 0.000000 2.872499 3.788596 2.833118 2.175905 3.493999 3.456345 1.106130 2.206664 3.160159 2.617088 4.138349 2.707331 4.208622 4.118077 4.680827 2.920284 3.919912 2.608592 4.557938 3.761838 4.359276 0.000000 3.457591 3.309349 3.527951 2.175432 3.679115 2.967610 1.105481 2.183302 3.429398 3.076125 4.733353 4.049721 4.630847 4.394853 5.147207 2.994459 4.204343 2.473925 4.749776 2.820665 3.826183 1.763933 0.000000 3.871406 2.894814 3.818390 3.066802 3.034852 2.847826 2.176144 1.123635 2.133652 2.174790 5.202724 4.362485 2.991784 2.752472 3.372706 2.716606 4.932589 3.939239 3.889645 2.289449 3.876514 3.039536 2.312626 0.000000 2.333652 3.320738 3.909303 3.954662 3.962220 4.639943 2.819930 2.190307 2.795718 1.121177 5.386561 3.238319 3.032752 2.185551 2.776812 2.163731 3.783087 4.781398 4.792860 4.767882 5.693031 2.469404 3.534627 3.106672 0.000000 7.015614 7.821264 2.177536 2.955922 3.535503 3.688024 4.221837 5.099820 4.673255 6.111019 1.095677 2.730482 5.617896 7.189177 6.855340 6.987116 8.077011 2.792388 3.855124 4.753837 3.593781 4.229297 4.965066 5.844414 5.749989 0.000000 7.497265 8.123001 2.178553 3.528030 2.943406 3.670677 4.734729 5.094456 4.166943 6.098897 1.095630 2.739139 4.799066 6.846968 6.156743 7.265993 8.743532 3.843602 2.781022 4.735802 3.568998 4.908447 5.644689 5.822108 5.761154 1.767431 0.000000 7.479206 7.783457 2.197895 2.760105 2.776736 2.676325 4.254491 4.864298 4.224217 6.165442 1.095136 3.460500 5.194250 7.040148 6.602974 7.121899 8.596059 2.803170 2.837290 3.721969 2.195946 4.693535 4.906418 5.342537 6.087142 1.763039 1.762425 0.000000 4.009417 5.093656 2.194061 2.930847 2.873026 3.806585 2.669510 2.704132 2.519547 2.870706 3.465201 1.096355 3.066586 3.868328 3.696544 4.001061 5.358823 3.693798 3.610053 4.418233 4.645562 2.282716 3.738413 3.818345 2.163849 3.768088 3.742477 4.347277 0.000000 5.753223 6.792638 2.168837 3.591689 3.033885 4.221286 4.001050 4.086966 3.324270 4.496716 2.704947 1.096388 3.659841 5.232614 4.606471 5.731721 7.080818 4.223051 3.310039 5.089607 4.743458 3.767190 5.089703 5.110126 3.824025 3.035277 2.501519 3.731216 1.756632 0.000000 5.020941 6.331588 2.169302 2.996634 3.582199 4.201557 3.306696 4.012855 3.880724 4.423719 2.761948 1.095669 4.626020 5.586838 5.435623 5.278913 6.152753 3.278321 4.239907 5.054949 4.746248 2.752818 4.250354 5.053394 3.724604 2.555118 3.133812 3.771300 1.764566 1.770849 0.000000 6.175917 6.078405 3.847065 4.660649 2.757644 4.137428 4.655502 3.511484 2.121711 3.912361 4.809504 3.931387 1.088543 3.514506 2.188393 5.390072 7.596268 5.724833 2.527349 4.365701 4.816869 5.080707 5.546436 3.949072 3.985030 5.744571 4.616127 5.208367 3.639031 3.728549 5.020110 0.000000 3.446230 3.244285 5.964460 5.940736 5.420819 6.115621 4.746414 3.493062 3.924612 2.185420 7.454131 5.511193 3.462132 1.106197 2.177664 2.716490 4.544289 6.875904 6.017981 5.876676 7.184772 4.751271 5.169241 3.750687 2.542141 8.016902 7.709658 8.013245 4.471848 5.865653 6.176926 4.333368 0.000000 3.958042 2.822489 5.572472 5.294910 4.689263 5.110106 4.210680 2.768122 3.249910 2.177551 7.038578 5.587428 3.013691 1.109902 2.180056 2.721834 5.014048 6.253607 5.270116 4.627524 6.134475 4.620492 4.468328 2.523631 3.104254 7.727778 7.393999 7.371658 4.708584 6.054944 6.368730 3.940486 1.769657 0.000000 4.871980 5.119764 5.045996 5.634403 4.450997 5.657354 4.957043 3.693619 3.165303 2.994874 6.324394 4.467434 2.127785 2.177840 1.111595 4.307530 6.236603 6.671237 4.711126 5.744601 6.595751 4.985683 5.771826 4.281150 2.824440 7.002132 6.264068 6.972677 3.628569 4.397778 5.336093 2.544808 2.382641 3.062125 0.000000 5.596238 5.086403 5.639103 5.987851 4.583893 5.587053 5.347178 3.836885 3.273850 3.465221 6.906509 5.509690 2.144741 2.170254 1.109941 4.638016 6.870062 7.070479 4.715025 5.395343 6.476366 5.704427 5.981712 3.961722 3.840737 7.741910 6.903061 7.317106 4.768472 5.537100 6.484382 2.482941 2.629982 2.379141 1.771031 0.000000 2.090557 2.671849 6.677358 5.705279 6.975074 6.659899 4.284586 4.674370 6.142245 4.070580 7.986463 6.429744 6.853247 5.173864 6.532781 2.700351 1.094345 5.878289 8.039007 6.407648 7.586653 3.878399 3.772882 4.817099 4.310711 7.990124 8.786073 8.422275 5.686605 7.390071 6.337894 7.923031 5.190000 5.318200 6.858321 7.334216 0.000000 2.089268 2.690501 7.489397 6.771090 7.621184 7.599744 5.254570 5.167198 6.507557 4.075300 8.913447 7.022179 6.887707 4.752939 6.189052 2.709750 1.094377 7.159356 8.607964 7.313710 8.622857 4.821428 4.982263 5.333637 4.264150 9.020166 9.569033 9.449997 6.090536 7.829904 7.058009 7.946956 4.394770 4.949705 6.374904 6.879052 1.799385 0.000000 2.001675 3.732233 6.939056 6.316377 7.443921 7.450835 4.943448 5.281565 6.552964 4.338778 8.224676 6.293959 7.082133 5.402404 6.626822 3.265871 1.094553 6.535415 8.467661 7.404617 8.412517 4.192409 4.795042 5.739345 4.138228 8.130794 8.892763 8.861995 5.486328 7.123641 6.069436 8.093520 5.174539 5.861245 6.653904 7.512694 1.815034 1.814633 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7594723 0.3401982 0.2847386</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.90519 -9.90042 -9.89330 -9.89206 -9.89202 -9.89184 -9.89158 -9.88622 -9.88045 -9.87977 -9.87360 -9.86865 -1.02433 -0.94203 -0.80418 -0.75931 -0.70354 -0.68965 -0.66310 -0.66065 -0.63683 -0.61075 -0.56616 -0.55376 -0.54042 -0.52812 -0.49681 -0.46903 -0.45754 -0.43938 -0.42833 -0.42107 -0.41192 -0.40675 -0.40058 -0.39451 -0.38237 -0.37568 -0.37082 -0.36293 -0.35099 -0.34413 -0.33902 -0.33301 -0.32455 -0.31943 -0.31406 -0.31257 -0.30237 -0.29028 -0.28554 -0.27998 -0.26962 -0.25737 -0.25256 -0.24468 -0.23369 -0.22540 -0.19174</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.03069 -0.00056 0.05789 0.08182 0.08281 0.08697 0.09186 0.09855 0.10393 0.11307 0.12265 0.12586 0.13208 0.13613 0.14146 0.14764 0.14866 0.15184 0.15727 0.16142 0.16432 0.17171 0.17518 0.17693 0.18204 0.18509 0.19484 0.20320 0.20783 0.21388 0.21914 0.22563 0.22773 0.23455 0.24222 0.24277 0.24766 0.25031 0.26232 0.26905 0.28082 0.28560 0.28908 0.29855 0.30186 0.30560 0.31321 0.31806 0.32414 0.32923 0.34224 0.34390 0.35894 0.36549 0.37346 0.37611 0.39180 0.39507 0.40373 0.41348 0.42812 0.43783 0.44006 0.44949 0.46544 0.46711 0.48040 0.48232 0.49535 0.50048 0.51815 0.53415 0.54222 0.54667 0.56368 0.57191 0.57765 0.58687 0.59749 0.60628 0.62179 0.64565 0.65745 0.69748 0.70019 0.72285 0.74312 0.75985 0.79095 0.79296 0.80963 0.83612 0.84854 0.86213 0.88199 0.89942 0.92204 0.94451 0.95670 0.97546 0.98913 1.00976 1.01651 1.04439 1.05260 1.06457 1.06965 1.07415 1.07777 1.09514 1.10327 1.11576 1.13427 1.14711 1.15511 1.17715 1.19124 1.20265 1.21153 1.21868 1.23685 1.29600 1.30640 1.32319 1.35517 1.38812 1.41302 1.43689 1.49867 1.54810 1.59310 1.70561 1.77699 22.39725 22.51366 22.51504 22.55823 22.59699 22.60817 22.63229 22.65655 22.68073 22.68997 22.69457 22.72237 22.73993 22.74527 22.79711 41.52428 41.57329</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="214">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="214">1.13237 0.85928 0.95071 0.88175 1.13448 1.14570 1.15677 0.33105 0.34066 0.33147 1.13244 0.85922 0.97384 0.82794 1.13736 1.13210 1.14605 0.34165 0.37829 0.27399 1.17439 0.81396 0.72702 0.46723 0.86648 0.84395 0.85394 -0.07171 -0.00355 -0.06644 1.17435 0.81402 0.72260 0.61197 0.86273 0.90463 0.83932 -0.00113 0.25074 0.06011 1.17432 0.81392 0.72092 0.68539 0.89651 0.88616 0.84384 0.16975 0.20345 0.08347 1.17428 0.81413 0.72449 0.63695 0.92357 0.85166 0.88756 0.26789 0.10871 0.17896 1.17426 0.81412 0.71959 0.66258 0.87805 0.87264 0.92160 0.08434 0.13559 0.20597 1.17428 0.81395 0.71719 0.63634 0.86262 0.86945 0.89976 0.06403 0.06328 0.17361 1.17438 0.81380 0.75385 0.34233 0.88363 0.93104 0.77194 -0.25560 -0.19867 0.16503 1.17426 0.81394 0.72227 0.61526 0.85827 0.86741 0.91913 0.04628 0.03971 0.14061 1.17422 0.81421 0.72557 0.70972 0.88207 0.92057 0.92453 0.15839 0.24105 0.24385 1.17420 0.81418 0.72464 0.71396 0.92245 0.91793 0.89260 0.23017 0.24156 0.17772 1.17432 0.81404 0.73831 0.60088 0.90154 0.93975 0.79013 0.16902 0.12982 0.27278 1.17426 0.81420 0.72059 0.64937 0.89531 0.85285 0.91963 0.16178 0.09127 0.21793 1.17424 0.81420 0.72316 0.63525 0.86924 0.89785 0.91572 0.04567 0.16666 0.19267 1.17458 0.81370 0.80460 0.26846 0.85316 0.80505 0.80847 0.10925 0.13033 0.06771 1.17432 0.81431 0.75317 0.65995 0.81210 0.85733 0.98333 0.11395 0.14185 0.19933 0.52489 0.22821 0.52359 0.21514 0.52272 0.24290 0.51902 0.24464 0.51561 0.25358 0.51614 0.26962 0.50750 0.23757 0.50706 0.23506 0.51470 0.26847 0.51498 0.27005 0.51760 0.25040 0.51800 0.24239 0.51371 0.26930 0.51460 0.26732 0.52143 0.24705 0.51540 0.26724 0.51144 0.25417 0.51131 0.27675 0.51161 0.27320 0.51411 0.24944 0.51406 0.24816 0.51562 0.25342</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4525 -0.1849 -1.6053</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6781</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.9796 -97.0886 -106.8757</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.5329 -6.9470 2.0323</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3350 4.2261 -5.5611 -1.5329 -6.9470 2.0323</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.7308 -12.8475 -3.6607 17.7951 -17.2340 -29.9774 -3.1821 -7.0432 -3.8088 11.6101</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3389.5213 -1339.8663 -711.7537 -77.2918 -176.2031 -25.4428 -92.6173 -52.2435 -97.1602 -759.9710 -735.3575 -343.9204 2.1761 -22.5736 5.0596</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.245412"
                                 y3="-0.753829"
                                 z3="-1.013117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.99689"
                                 y3="-0.814838"
                                 z3="1.301509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.611143"
                                 y3="-0.44524"
                                 z3="-0.673654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.829491"
                                 y3="-1.559617"
                                 z3="0.14242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.35994"
                                 y3="0.473425"
                                 z3="0.6150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.327633"
                                 y3="-0.857124"
                                 z3="1.457727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.297867"
                                 y3="-1.36989"
                                 z3="0.01567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.159246"
                                 y3="0.013164"
                                 z3="0.597671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.963146"
                                 y3="1.059773"
                                 z3="0.542763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.456194"
                                 y3="0.557657"
                                 z3="-0.061498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.106541"
                                 y3="-0.793826"
                                 z3="-0.852242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.050901"
                                 y3="0.024903"
                                 z3="-2.026411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.713568"
                                 y3="2.388331"
                                 z3="0.397847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.798872"
                                 y3="1.955748"
                                 z3="0.53507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.676596"
                                 y3="2.977683"
                                 z3="0.237737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.614331"
                                 y3="-0.394294"
                                 z3="0.183911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.41463"
                                 y3="-1.657927"
                                 z3="-0.875222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.128461"
                                 y3="-2.607803"
                                 z3="-0.038001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.126793"
                                 y3="1.233541"
                                 z3="0.844678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.661375"
                                 y3="-0.887355"
                                 z3="2.335657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.332407"
                                 y3="-1.187342"
                                 z3="1.764668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.002081"
                                 y3="-1.461254"
                                 z3="-1.046632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.224725"
                                 y3="-2.176948"
                                 z3="0.564383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.404155"
                                 y3="-0.155021"
                                 z3="1.667397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.309115"
                                 y3="0.651991"
                                 z3="-1.153692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.226412"
                                 y3="-1.592286"
                                 z3="-1.610015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.671288"
                                 y3="0.090278"
                                 z3="-1.205473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.582213"
                                 y3="-1.145006"
                                 z3="0.079917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.000568"
                                 y3="0.354868"
                                 z3="-1.967475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.639769"
                                 y3="0.880818"
                                 z3="-2.409113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.113806"
                                 y3="-0.787347"
                                 z3="-2.776612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.558941"
                                 y3="3.091144"
                                 z3="0.365936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.760763"
                                 y3="2.320734"
                                 z3="0.12762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.928531"
                                 y3="1.840735"
                                 z3="1.627963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.787114"
                                 y3="3.373063"
                                 z3="-0.795231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.796006"
                                 y3="3.854576"
                                 z3="0.905747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.107508"
                                 y3="-2.61203"
                                 z3="-0.41483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.189134"
                                 y3="-1.187783"
                                 z3="-0.246093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.77426"
                                 y3="-1.809972"
                                 z3="-1.902476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22O2/c1-15(2)9-7-12-10(13(15)8-9)5-4-6-11(12)14(16)17-3/h5,9,11-13H,4,6-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,15,13,14,7,6,4,9,10,8,5,16,3,2,1/E:(1,2)/CRV:5.3,10.3,14.3,16.1/rA:39OO1CCCCCCC3CCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s7;s5s8;s8;s3;s3;s9;s10;s13s14;s1s2s10;s1;s4;s5;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.328729 0.000000 5.874496 5.957172 0.000000 5.266802 5.019177 1.587070 0.000000 5.964637 5.552165 1.602397 2.153593 0.000000 6.097096 5.326982 2.189249 1.572156 1.575307 0.000000 3.740690 3.580068 2.584839 1.548527 2.830044 2.542127 0.000000 3.564736 3.038618 3.082443 2.576037 2.560944 2.771581 1.568603 0.000000 4.839615 4.446543 2.541776 2.787836 1.516594 2.524575 2.573652 1.535633 0.000000 2.413892 2.472908 4.233647 3.914098 3.876548 4.315901 2.607321 1.553401 2.543709 0.000000 7.353822 7.422790 1.545840 2.600142 2.609471 2.916244 3.948559 4.577162 3.906763 5.778910 0.000000 5.448314 6.104130 1.537810 2.695098 2.696986 3.604688 3.031282 3.430844 2.975705 4.055173 2.504925 0.000000 5.247620 4.984415 3.574637 4.110574 2.534672 3.776444 3.800407 2.538337 1.359543 2.875802 4.816753 3.640231 0.000000 3.439647 3.114293 5.164687 5.067247 4.415812 5.078543 3.965597 2.542819 2.903717 1.558199 6.660233 5.010998 2.553099 0.000000 4.699749 4.571497 4.832831 5.184269 3.954009 5.021903 4.460973 3.030772 2.541686 2.560047 6.187950 4.613514 1.518396 1.546694 0.000000 1.400145 1.253887 5.295620 4.594264 5.067756 5.124435 3.075872 2.522829 3.878328 1.519117 6.812001 5.179347 4.343234 2.512167 3.889465 0.000000 1.484411 2.731106 7.132512 6.327267 7.256599 7.179279 4.804611 4.803151 6.190076 3.784613 8.564902 6.779398 6.655173 4.678650 6.058090 2.441231 0.000000 5.767719 5.592694 2.305150 1.104821 3.158157 2.311223 2.210517 3.536544 3.891832 4.782305 2.804693 3.300141 5.210877 6.048004 6.256359 5.238602 6.664476 0.000000 6.928639 6.473333 2.321537 3.158780 1.103899 2.320639 3.932929 3.514026 2.191510 4.720355 2.819515 3.295680 2.712352 4.987947 4.228022 6.003912 8.257827 4.065921 0.000000 5.942111 4.772227 3.186452 2.300106 2.302253 1.102530 2.733923 2.673235 2.737389 4.189708 4.018741 4.473431 3.922189 4.826869 4.980551 4.811942 6.915299 2.968562 2.978030 0.000000 7.153442 6.357143 2.648840 2.242551 2.241779 1.101284 3.507243 3.872303 3.486543 5.413927 2.757237 4.181397 4.638098 6.141739 5.979218 6.204145 8.197991 2.591681 2.597948 1.791191 0.000000 3.319754 3.860116 2.828487 2.185905 3.476082 3.473379 1.107611 2.214123 3.132637 2.675992 4.167016 2.717234 4.173485 4.172067 4.669982 3.078391 4.420254 2.621282 4.541897 3.812653 4.370040 0.000000 3.693011 3.175468 3.545941 2.186082 3.702368 3.009075 1.107037 2.191343 3.447879 3.063708 4.762322 4.091312 4.663679 4.422441 5.184699 3.005468 4.460623 2.466979 4.789851 2.890992 3.882421 1.776840 0.000000 3.951768 2.700279 3.828416 3.047560 3.023690 2.828352 2.167243 1.110216 2.147099 2.145641 5.206057 4.438906 3.054456 2.771777 3.454270 2.672613 4.980718 3.916461 3.882340 2.291135 3.877763 3.038727 2.310200 0.000000 2.396944 3.320871 4.099119 4.052403 4.077024 4.724709 2.835102 2.190337 2.864858 1.106083 5.613429 3.527688 3.084379 2.188964 2.782984 2.141842 3.880399 4.867027 4.899894 4.834145 5.783053 2.487087 3.482899 3.070629 0.000000 7.542377 7.826715 2.191250 2.969397 3.563926 3.681965 4.257437 5.165785 4.724063 6.269941 1.107306 2.742541 5.675992 7.313958 6.952573 7.172804 8.672476 2.811388 3.901279 4.758641 3.514500 4.267871 4.988231 5.852290 5.990581 0.000000 7.963897 8.118198 2.194039 3.551729 2.967028 3.671910 4.769706 5.156678 4.212667 6.250853 1.106956 2.746752 4.849250 6.955030 6.246585 7.432728 9.258466 3.886979 2.809917 4.749204 3.499522 4.926750 5.678349 5.837266 6.006948 1.786782 0.000000 7.913246 7.684016 2.223209 2.784472 2.800737 2.657888 4.290725 4.908244 4.262971 6.275462 1.103862 3.494689 5.248996 7.109156 6.684051 7.236341 9.061930 2.859123 2.891469 3.699465 2.098141 4.731267 4.940270 5.325789 6.281619 1.783963 1.784961 0.000000 4.490919 5.294727 2.215423 2.967157 2.920810 3.868080 2.720559 2.835825 2.607601 3.116015 3.494326 1.102520 3.132425 4.081962 3.815101 4.272845 5.879518 3.711123 3.633333 4.527331 4.663130 2.269704 3.784408 3.930080 2.466811 3.784872 3.758303 4.389718 0.000000 6.265480 6.958152 2.184277 3.622511 3.064235 4.250920 4.053364 4.198578 3.399509 4.732086 2.716560 1.107166 3.723153 5.433712 4.732962 5.996270 7.652620 4.249010 3.308892 5.157182 4.709297 3.784313 5.137795 5.191952 4.149955 3.045034 2.490135 3.751309 1.777258 0.000000 5.642008 6.538427 2.187879 3.032817 3.626728 4.240309 3.381394 4.146488 3.969145 4.682497 2.770241 1.107478 4.703486 5.813850 5.572081 5.592358 6.855193 3.288505 4.268943 5.133223 4.718920 2.814952 4.308360 5.146763 4.052400 2.544008 3.127206 3.792191 1.788479 1.787307 0.000000 6.306141 6.073514 3.833260 4.663982 2.748834 4.167939 4.649066 3.532680 2.124313 3.961350 4.802834 3.920100 1.099826 3.548610 2.242082 5.440368 7.731604 5.741560 2.477507 4.440579 4.838086 5.015622 5.565396 4.010627 4.060108 5.740583 4.600133 5.212192 3.639202 3.708723 5.022566 0.000000 3.314982 3.356424 6.095082 6.010638 5.465500 6.144895 4.794627 3.509091 3.953462 2.201387 7.603977 5.750026 3.485480 1.106555 2.188027 2.719556 4.423880 6.944236 6.029882 5.892585 7.218950 4.826243 5.181833 3.748849 2.556119 8.194614 7.873211 8.119909 4.733039 6.137924 6.469633 4.394333 0.000000 3.929535 2.880977 5.579584 5.281284 4.613742 5.042059 4.226636 2.744429 3.185806 2.173401 7.036649 5.699788 2.965424 1.106551 2.189229 2.747901 4.968627 6.246928 5.151555 4.564070 6.071689 4.665597 4.491763 2.511636 3.087781 7.755866 7.392569 7.328089 4.869763 6.171612 6.530512 3.913911 1.781583 0.000000 4.808528 5.178604 5.112960 5.661902 4.505619 5.715938 4.932580 3.690978 3.194518 2.985388 6.427602 4.558542 2.155267 2.191378 1.111559 4.300049 6.202913 6.696621 4.752423 5.826552 6.657389 4.904090 5.741729 4.319556 2.793780 7.103097 6.382721 7.071669 3.698575 4.534250 5.445201 2.632824 2.419575 3.085893 0.000000 5.560488 5.177252 5.708904 6.065425 4.634297 5.679957 5.411454 3.905998 3.322242 3.498726 6.980911 5.600788 2.164867 2.179148 1.108800 4.677632 6.830372 7.155802 4.718252 5.528948 6.572859 5.718404 6.068127 4.100063 3.842020 7.824451 6.965521 7.389387 4.871451 5.624596 6.601077 2.533771 2.611211 2.420695 1.767841 0.000000 2.134026 2.721983 7.064152 6.055251 7.239369 6.928001 4.597344 4.848255 6.333297 4.147436 8.424238 6.890327 6.993342 5.205450 6.591047 2.739785 1.102995 6.247345 8.289143 6.619645 7.882403 4.310219 4.027922 4.907890 4.362426 8.480717 9.219265 8.826561 6.107833 7.855119 6.900161 8.077402 5.141997 5.361722 6.855003 7.384237 0.000000 2.134173 2.709261 7.847197 7.039197 7.777507 7.714540 5.496259 5.239655 6.597298 4.124982 9.323743 7.553690 6.931460 4.688911 6.160211 2.728395 1.103038 7.457007 8.729675 7.327016 8.755559 5.255584 5.126468 5.255860 4.388970 9.522416 9.989082 9.776878 6.607218 8.381496 7.739302 8.013757 4.283263 4.828617 6.362441 6.786140 1.796348 0.000000 2.060042 3.796690 7.610301 6.917645 7.902430 7.914276 5.440536 5.556340 6.865308 4.472631 9.000231 7.068588 7.282410 5.382863 6.655299 3.320007 1.098955 7.194467 8.901487 7.760824 8.919286 4.860840 5.188288 5.880533 4.316152 9.008053 9.659976 9.587265 6.167608 7.903471 7.018214 8.323224 5.023763 5.821497 6.632283 7.469921 1.816851 1.817373 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7782177 0.3155179 0.2707154</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= 210 210 210 211 211 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 10731 NPrTT= 53724 LenC2= 9957 LenP2D= 32921.</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= 214 RedAO= T EigKep= 9.87D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 210 210 211 211 211 MxSgAt= 39 MxSgA2= 39.</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">-733.827591764429</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.873598288784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046006524355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.122378736308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.248780447523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.936467063981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.185911672326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.205944573605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.269477509624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.220139826135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014195252530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.221213720796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001073894660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.221334445743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120724947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.221336063273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001617530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.221238807649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000097255624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.221239464666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000657016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.221239388265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000076401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.221239562126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.221239565672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.221239565988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.221239566068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.221239566060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-734.221239566</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.312367011765e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.329005411948e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.553983544670e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754179.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158584 IEndB=      158584 NGot=   402653184 MDV=   137868086</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868086 LenY=   137821849</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=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.78029422e-01 -7.27590713e-02 -6.31569021e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008388866 0.003406419 -0.018866308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027515946 -0.010633162 0.063460236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000308823 -0.002419714 0.000492086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001152734 -0.002362487 0.000648714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001007942 0.000746861 0.003417267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001129578 -0.002144771 0.003109576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000407588 -0.006655021 -0.001862072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004102292 0.001348436 0.006038612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011107605 -0.011824051 0.004145103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000755189 0.002650796 0.003072442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002261754 -0.001133239 0.003333364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005229745 0.002144204 -0.002903861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004799457 0.014833283 -0.000840307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004899721 0.004665851 0.005171361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006461102 0.010009566 -0.001151166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030235176 0.015233325 -0.054396768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001842159 -0.002792950 -0.005141113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000077922 -0.007408491 -0.002377591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002600756 0.007566390 -0.000299183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004551131 0.000025819 0.006216415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005591592 -0.001462650 -0.001747760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024111 0.001212614 -0.000850058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000268360 -0.000787130 0.001425463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001031894 0.000217426 -0.008269563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003376936 -0.003143754 0.009824426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000483496 -0.005223295 -0.005281598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002930503 0.006105044 -0.002977628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002763356 -0.002174763 0.005459069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002927247 0.001126866 0.000220548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004256166 0.004886733 -0.002605693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000919160 -0.005753954 -0.005083185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008443397 0.001104941 -0.000849264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000324946 0.000326194 -0.000653886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001089014 -0.002100266 -0.001886989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000258993 0.001255666 0.000206555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000512198 0.000585930 -0.001284839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002667994 -0.005970800 0.002960544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006843291 -0.000930821 0.001877224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004980551 -0.004531046 -0.001750172</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063460236</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009853606</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">-734.230941498364</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231540653360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000599154996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231535827907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004825453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231543282107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007454201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231580208433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036926326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231580355470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231580642530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000287060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231580721338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231580781467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231580784508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231580784587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231580784624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231580784638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-734.231580785</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.304493081028e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.290681404799e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.535345522438e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754179.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158584 IEndB=      158584 NGot=   402653184 MDV=   137868086</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868086 LenY=   137821849</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=  23005 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="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="214">-18.805548 -18.756360 -10.021177 -9.948585 -9.913900 -9.905437 -9.904249 -9.897781 -9.896739 -9.896211 -9.896007 -9.895753 -9.888250 -9.885487 -9.884810 -9.878085 -9.873567 -1.003568 -0.925535 -0.796333 -0.753965 -0.697667 -0.685979 -0.659042 -0.656379 -0.634449 -0.607087 -0.566559 -0.552609 -0.538800 -0.525450 -0.496025 -0.466905 -0.454766 -0.435548 -0.421118 -0.417079 -0.410423 -0.405099 -0.398918 -0.392325 -0.378660 -0.372691 -0.369029 -0.359800 -0.347548 -0.341360 -0.334377 -0.332317 -0.322407 -0.318477 -0.312652 -0.311714 -0.303327 -0.291145 -0.288360 -0.279500 -0.268657 -0.256566 -0.253657 -0.245650 -0.236144 -0.223253 -0.190404 -0.043239 -0.005367 0.043435 0.081014 0.082470 0.085955 0.088205 0.096914 0.102516 0.111526 0.121025 0.125727 0.131514 0.133626 0.138401 0.141583 0.144111 0.147410 0.154795 0.161655 0.163069 0.168265 0.170345 0.170708 0.180692 0.182992 0.189141 0.194496 0.203365 0.213310 0.215641 0.221963 0.223522 0.229570 0.231252 0.234709 0.240042 0.248029 0.256082 0.264158 0.274192 0.279195 0.288164 0.292749 0.296172 0.299127 0.308280 0.310287 0.314087 0.325147 0.340444 0.342118 0.355067 0.357543 0.369034 0.376484 0.378595 0.390839 0.398314 0.405785 0.421129 0.429355 0.437585 0.441541 0.450266 0.461110 0.469775 0.472408 0.486381 0.496358 0.507039 0.511828 0.532866 0.538004 0.547852 0.563918 0.565436 0.577549 0.589368 0.603099 0.612116 0.638368 0.651106 0.685297 0.698018 0.712307 0.747819 0.757591 0.775750 0.784376 0.798603 0.834181 0.854319 0.861863 0.875438 0.891234 0.922123 0.945827 0.950709 0.973941 0.987998 1.007735 1.012871 1.037140 1.045989 1.052379 1.055799 1.066457 1.068876 1.086311 1.097883 1.118653 1.126995 1.145182 1.154897 1.166724 1.187618 1.194740 1.203852 1.211109 1.220055 1.276986 1.292493 1.316204 1.334812 1.375674 1.381817 1.429097 1.475494 1.529131 1.585434 1.700885 1.753160 22.390153 22.501604 22.506691 22.554775 22.594103 22.603715 22.629144 22.652098 22.667236 22.683311 22.686692 22.709399 22.730026 22.737528 22.777452 41.512467 41.564719</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="214">29.115945 29.116925 15.955759 15.958455 15.955892 15.959803 15.957075 15.957675 15.957033 15.957629 15.954396 15.958347 15.957026 15.956942 15.955166 15.956215 15.955892 2.488664 2.822911 1.289938 1.376852 1.501619 1.429914 1.578632 1.406390 1.492317 1.362334 1.542287 1.384810 1.425623 1.346940 1.726403 1.150805 1.342068 1.146097 1.298346 1.208954 1.289254 1.784366 1.087895 1.095293 1.023530 1.237866 1.364296 1.189270 1.141043 1.169320 1.362130 1.261181 1.134757 1.117069 1.168878 1.400456 1.970130 1.326861 1.192558 1.471075 1.328960 1.903306 1.758677 1.486140 1.418245 2.350537 1.283483 2.306491 1.477488 1.939347 1.038791 1.241647 1.099578 1.133518 1.181810 1.177869 1.124067 1.210010 1.146125 1.305193 1.243172 1.324637 1.305042 1.211065 1.211743 1.475011 1.172404 1.107957 1.316134 1.228311 1.242931 1.186324 0.947551 1.501616 1.358969 1.303627 1.287191 1.235908 1.450102 1.273601 1.385703 1.717085 1.324784 1.482438 1.405209 1.506139 1.608998 1.501888 1.683521 1.576574 1.743152 1.633406 1.514370 1.740197 1.610809 1.907913 1.406640 1.638310 1.409789 1.990984 1.695880 1.695667 1.744057 1.958139 2.205747 1.872242 2.050817 2.214954 2.136580 1.663032 1.964473 2.498565 2.093774 2.207699 1.926489 2.216839 1.886708 2.722275 1.977520 2.190899 2.031402 2.334793 2.137063 2.395274 1.944333 2.268694 1.979736 2.281283 1.913469 1.966601 2.244961 2.276792 2.380495 2.003760 2.307659 2.512403 2.088452 2.445298 2.659919 2.637566 2.748400 2.599675 3.012254 2.929809 3.076144 3.075793 3.001527 2.862989 2.950417 2.896102 2.781517 2.984786 2.691160 2.906267 2.816183 2.851329 2.791545 2.668230 2.752965 2.863055 2.740134 2.751154 2.709901 2.745087 2.781828 2.719235 2.805131 2.830906 2.827608 2.721706 2.921914 2.877992 3.007988 2.828628 3.014335 3.002833 3.111164 3.184704 5.073837 5.386420 57.411740 57.408178 57.392325 57.412282 57.411156 57.411887 57.405379 57.401279 57.388861 57.388893 57.399430 57.387212 57.370148 57.396446 57.397990 105.848107 105.839932</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.304493081028D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3440.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T16:07:09.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.264231 -0.202883 0.394733 -0.239352 -0.477735 -0.568200 -0.468738 -0.274510 0.618272 -0.197146 -0.794163 -0.809423 -0.530587 -0.497198 -0.434682 0.164684 -0.509643 0.246901 0.261273 0.234380 0.236338 0.230808 0.214236 0.254935 0.257877 0.216832 0.214971 0.231994 0.239606 0.216987 0.218084 0.231520 0.217357 0.234386 0.211940 0.215191 0.236444 0.237780 0.230962</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="59">-9.90544 -9.90425 -9.89778 -9.89674 -9.89621 -9.89601 -9.89575 -9.88825 -9.88549 -9.88481 -9.87809 -9.87357 -1.00357 -0.92553 -0.79633 -0.75397 -0.69767 -0.68598 -0.65904 -0.65638 -0.63445 -0.60709 -0.56656 -0.55261 -0.53880 -0.52545 -0.49602 -0.46690 -0.45477 -0.43555 -0.42112 -0.41708 -0.41042 -0.40510 -0.39892 -0.39232 -0.37866 -0.37269 -0.36903 -0.35980 -0.34755 -0.34136 -0.33438 -0.33232 -0.32241 -0.31848 -0.31265 -0.31171 -0.30333 -0.29115 -0.28836 -0.27950 -0.26866 -0.25657 -0.25366 -0.24565 -0.23614 -0.22325 -0.19040</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.04324 -0.00537 0.04344 0.08101 0.08247 0.08595 0.08820 0.09691 0.10252 0.11153 0.12103 0.12573 0.13151 0.13363 0.13840 0.14158 0.14411 0.14741 0.15480 0.16166 0.16307 0.16826 0.17035 0.17071 0.18069 0.18299 0.18914 0.19450 0.20337 0.21331 0.21564 0.22196 0.22352 0.22957 0.23125 0.23471 0.24004 0.24803 0.25608 0.26416 0.27419 0.27920 0.28816 0.29275 0.29617 0.29913 0.30828 0.31029 0.31409 0.32515 0.34044 0.34212 0.35507 0.35754 0.36903 0.37648 0.37860 0.39084 0.39831 0.40579 0.42113 0.42936 0.43759 0.44154 0.45027 0.46111 0.46977 0.47241 0.48638 0.49636 0.50704 0.51183 0.53287 0.53800 0.54785 0.56392 0.56544 0.57755 0.58937 0.60310 0.61212 0.63837 0.65111 0.68530 0.69802 0.71231 0.74782 0.75759 0.77575 0.78438 0.79860 0.83418 0.85432 0.86186 0.87544 0.89123 0.92212 0.94583 0.95071 0.97394 0.98800 1.00773 1.01287 1.03714 1.04599 1.05238 1.05580 1.06646 1.06888 1.08631 1.09788 1.11865 1.12699 1.14518 1.15490 1.16672 1.18762 1.19474 1.20385 1.21111 1.22005 1.27699 1.29249 1.31620 1.33481 1.37567 1.38182 1.42910 1.47549 1.52913 1.58543 1.70089 1.75316 22.39015 22.50160 22.50669 22.55478 22.59410 22.60371 22.62914 22.65210 22.66724 22.68331 22.68669 22.70940 22.73003 22.73753 22.77745 41.51247 41.56472</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="214">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="214">-18.80555 -18.75636 -10.02118 -9.94859 -9.91390 -9.90544 -9.90425 -9.89778 -9.89674 -9.89621 -9.89601 -9.89575 -9.88825 -9.88549 -9.88481 -9.87809 -9.87357 -1.00357 -0.92553 -0.79633 -0.75397 -0.69767 -0.68598 -0.65904 -0.65638 -0.63445 -0.60709 -0.56656 -0.55261 -0.53880 -0.52545 -0.49602 -0.46690 -0.45477 -0.43555 -0.42112 -0.41708 -0.41042 -0.40510 -0.39892 -0.39232 -0.37866 -0.37269 -0.36903 -0.35980 -0.34755 -0.34136 -0.33438 -0.33232 -0.32241 -0.31848 -0.31265 -0.31171 -0.30333 -0.29115 -0.28836 -0.27950 -0.26866 -0.25657 -0.25366 -0.24565 -0.23614 -0.22325 -0.19040 -0.04324 -0.00537 0.04344 0.08101 0.08247 0.08595 0.08820 0.09691 0.10252 0.11153 0.12103 0.12573 0.13151 0.13363 0.13840 0.14158 0.14411 0.14741 0.15480 0.16166 0.16307 0.16826 0.17035 0.17071 0.18069 0.18299 0.18914 0.19450 0.20337 0.21331 0.21564 0.22196 0.22352 0.22957 0.23125 0.23471 0.24004 0.24803 0.25608 0.26416 0.27419 0.27920 0.28816 0.29275 0.29617 0.29913 0.30828 0.31029 0.31409 0.32515 0.34044 0.34212 0.35507 0.35754 0.36903 0.37648 0.37860 0.39084 0.39831 0.40579 0.42113 0.42936 0.43759 0.44154 0.45027 0.46111 0.46977 0.47241 0.48638 0.49636 0.50704 0.51183 0.53287 0.53800 0.54785 0.56392 0.56544 0.57755 0.58937 0.60310 0.61212 0.63837 0.65111 0.68530 0.69802 0.71231 0.74782 0.75759 0.77575 0.78438 0.79860 0.83418 0.85432 0.86186 0.87544 0.89123 0.92212 0.94583 0.95071 0.97394 0.98800 1.00773 1.01287 1.03714 1.04599 1.05238 1.05580 1.06646 1.06888 1.08631 1.09788 1.11865 1.12699 1.14518 1.15490 1.16672 1.18762 1.19474 1.20385 1.21111 1.22005 1.27699 1.29249 1.31620 1.33481 1.37567 1.38182 1.42910 1.47549 1.52913 1.58543 1.70089 1.75316 22.39015 22.50160 22.50669 22.55478 22.59410 22.60371 22.62914 22.65210 22.66724 22.68331 22.68669 22.70940 22.73003 22.73753 22.77745 41.51247 41.56472</array>
                        <matrix cols="214"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
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                           <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>
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                           <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>
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                           <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>
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                           <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>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  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="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="214">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">1.13244 0.85923 0.95523 0.89186 1.08828 1.16667 1.15158 0.29442 0.37848 0.34893 1.13253 0.85915 0.97634 0.85164 1.17813 1.10199 1.09726 0.39845 0.37892 0.26900 1.17445 0.81397 0.72604 0.49136 0.85772 0.83624 0.84598 -0.07102 0.00386 -0.05585 1.17439 0.81404 0.72180 0.62162 0.85709 0.89752 0.83408 0.01109 0.23844 0.06079 1.17436 0.81394 0.71968 0.69604 0.88667 0.88126 0.83791 0.15252 0.20723 0.09294 1.17432 0.81414 0.72403 0.64761 0.92146 0.84072 0.88060 0.26152 0.10925 0.17433 1.17429 0.81413 0.71975 0.66471 0.87124 0.87222 0.91565 0.08681 0.14836 0.19877 1.17430 0.81396 0.71717 0.64310 0.85616 0.86372 0.90673 0.05382 0.06062 0.16480 1.17443 0.81384 0.75311 0.37124 0.87898 0.92154 0.76429 -0.23441 -0.20816 0.17781 1.17428 0.81396 0.72302 0.61897 0.85462 0.85987 0.92517 0.04586 0.03597 0.15527 1.17425 0.81424 0.72411 0.71785 0.87194 0.91425 0.91989 0.15277 0.23850 0.24313 1.17424 0.81422 0.72347 0.72173 0.92016 0.91104 0.88124 0.23568 0.23336 0.17349 1.17437 0.81407 0.73758 0.61869 0.89325 0.92738 0.78495 0.15535 0.12619 0.27806 1.17429 0.81420 0.72225 0.65278 0.89560 0.84134 0.91809 0.16753 0.08707 0.20583 1.17427 0.81422 0.72309 0.64536 0.86089 0.89426 0.91607 0.05362 0.16292 0.18875 1.17468 0.81373 0.80501 0.29735 0.83141 0.79055 0.79987 0.09975 0.13724 0.05826 1.17437 0.81432 0.75124 0.67130 0.78458 0.86487 0.98028 0.11535 0.14981 0.19954 0.51990 0.24206 0.51887 0.23230 0.51750 0.25064 0.51610 0.25839 0.51523 0.26948 0.51500 0.26552 0.51164 0.23073 0.51260 0.23443 0.51013 0.27718 0.51053 0.27829 0.51411 0.25992 0.51415 0.25087 0.50947 0.27855 0.50988 0.27783 0.51619 0.26367 0.51476 0.26949 0.51223 0.25515 0.51088 0.27648 0.51166 0.27234 0.51003 0.24948 0.50990 0.24903 0.51324 0.25419</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.267093 -0.243400 0.377241 -0.230861 -0.462550 -0.547975 -0.465928 -0.254382 0.587326 -0.206989 -0.770934 -0.788651 -0.509873 -0.478976 -0.433450 0.192151 -0.505665 0.238034 0.248830 0.231867 0.225508 0.215296 0.219475 0.257630 0.252973 0.212695 0.211181 0.225965 0.234983 0.211977 0.212290 0.220139 0.215754 0.232627 0.212641 0.216005 0.240495 0.241071 0.232572</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">-2.11912813e-02 7.56307123e-03 -6.54159890e-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">-0.0539 0.0192 -1.6627</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6637</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.8345 -97.8073 -108.1134</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3578 -6.2328 2.5985</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.7506 2.7778 -7.5284 -1.3578 -6.2328 2.5985</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">57.1081 -8.4465 -2.4686 17.1822 -20.4567 -25.6311 -5.2267 -4.3251 -3.9338 13.1171</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3550.4770 -1309.1238 -700.2114 -109.4474 -170.4677 -14.3757 -65.7435 -60.0600 -70.6327 -800.6705 -784.1436 -342.5820 20.7077 -26.2548 14.2872</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">-734.2315808</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.673E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.398E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.5319642,2.0652004,-5.5971645,-1.0094541,-4.6339014,1.931902</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H22O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0211913 0.0075631 -0.6541599</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.24541234"
                        y3="-0.75382948"
                        z3="-1.01311694">
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
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                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
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                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
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                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H22O2/c1-15(2)9-7-12-10(13(15)8-9)5-4-6-11(12)14(16)17-3/h5,9,11-13H,4,6-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,15,13,14,7,6,4,9,10,8,5,16,3,2,1/E:(1,2)/CRV:5.3,10.3,14.3,16.1/rA:39OO1CCCCCCC3CCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s7;s5s8;s8;s3;s3;s9;s10;s13s14;s1s2s10;s1;s4;s5;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            </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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287203</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H22O2)]</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>
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                      id="zmat"
                      spinMultiplicity="1">
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                  <atom elementType="H"
                        id="a34"
                        x3="1.92853"
                        y3="1.84074"
                        z3="1.62796"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.78711"
                        y3="3.37306"
                        z3="-0.79523"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.79601"
                        y3="3.85458"
                        z3="0.90575"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.10751"
                        y3="-2.61203"
                        z3="-0.41483"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.18913"
                        y3="-1.18778"
                        z3="-0.24609"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.77426"
                        y3="-1.80997"
                        z3="-1.90248"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <formula concise="C15H22O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</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/C15H22O2/c1-15(2)9-7-12-10(13(15)8-9)5-4-6-11(12)14(16)17-3/h5,9,11-13H,4,6-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,15,13,14,7,6,4,9,10,8,5,16,3,2,1/E:(1,2)/CRV:5.3,10.3,14.3,16.1/rA:39OO1CCCCCCC3CCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s7;s5s8;s8;s3;s3;s9;s10;s13s14;s1s2s10;s1;s4;s5;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s17;s17;s17;/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-8238.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=000287203-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000287203</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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">0.000479 0.000134 0.105745 0.027672</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.114050e-05</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">1290.6549772776</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.245412"
                                 y3="-0.753829"
                                 z3="-1.013117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.99689"
                                 y3="-0.814838"
                                 z3="1.301509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.611143"
                                 y3="-0.44524"
                                 z3="-0.673654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.829491"
                                 y3="-1.559617"
                                 z3="0.14242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.35994"
                                 y3="0.473425"
                                 z3="0.6150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.327633"
                                 y3="-0.857124"
                                 z3="1.457727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.297867"
                                 y3="-1.36989"
                                 z3="0.01567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.159246"
                                 y3="0.013164"
                                 z3="0.597671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.963146"
                                 y3="1.059773"
                                 z3="0.542763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.456194"
                                 y3="0.557657"
                                 z3="-0.061498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.106541"
                                 y3="-0.793826"
                                 z3="-0.852242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.050901"
                                 y3="0.024903"
                                 z3="-2.026411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.713568"
                                 y3="2.388331"
                                 z3="0.397847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.798872"
                                 y3="1.955748"
                                 z3="0.53507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.676596"
                                 y3="2.977683"
                                 z3="0.237737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.614331"
                                 y3="-0.394294"
                                 z3="0.183911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.41463"
                                 y3="-1.657927"
                                 z3="-0.875222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.128461"
                                 y3="-2.607803"
                                 z3="-0.038001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.126793"
                                 y3="1.233541"
                                 z3="0.844678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.661375"
                                 y3="-0.887355"
                                 z3="2.335657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.332407"
                                 y3="-1.187342"
                                 z3="1.764668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.002081"
                                 y3="-1.461254"
                                 z3="-1.046632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.224725"
                                 y3="-2.176948"
                                 z3="0.564383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.404155"
                                 y3="-0.155021"
                                 z3="1.667397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.309115"
                                 y3="0.651991"
                                 z3="-1.153692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.226412"
                                 y3="-1.592286"
                                 z3="-1.610015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.671288"
                                 y3="0.090278"
                                 z3="-1.205473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.582213"
                                 y3="-1.145006"
                                 z3="0.079917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.000568"
                                 y3="0.354868"
                                 z3="-1.967475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.639769"
                                 y3="0.880818"
                                 z3="-2.409113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.113806"
                                 y3="-0.787347"
                                 z3="-2.776612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.558941"
                                 y3="3.091144"
                                 z3="0.365936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.760763"
                                 y3="2.320734"
                                 z3="0.12762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.928531"
                                 y3="1.840735"
                                 z3="1.627963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.787114"
                                 y3="3.373063"
                                 z3="-0.795231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.796006"
                                 y3="3.854576"
                                 z3="0.905747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.107508"
                                 y3="-2.61203"
                                 z3="-0.41483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.189134"
                                 y3="-1.187783"
                                 z3="-0.246093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.77426"
                                 y3="-1.809972"
                                 z3="-1.902476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22O2/c1-15(2)9-7-12-10(13(15)8-9)5-4-6-11(12)14(16)17-3/h5,9,11-13H,4,6-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,15,13,14,7,6,4,9,10,8,5,16,3,2,1/E:(1,2)/CRV:5.3,10.3,14.3,16.1/rA:39OO1CCCCCCC3CCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s7;s5s8;s8;s3;s3;s9;s10;s13s14;s1s2s10;s1;s4;s5;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.328729 0.000000 5.874496 5.957173 0.000000 5.266802 5.019177 1.587070 0.000000 5.964636 5.552166 1.602397 2.153594 0.000000 6.097095 5.326982 2.189249 1.572156 1.575307 0.000000 3.740690 3.580068 2.584839 1.548526 2.830044 2.542127 0.000000 3.564735 3.038618 3.082443 2.576037 2.560945 2.771582 1.568603 0.000000 4.839615 4.446543 2.541777 2.787836 1.516593 2.524575 2.573652 1.535633 0.000000 2.413892 2.472908 4.233647 3.914097 3.876548 4.315900 2.607321 1.553400 2.543709 0.000000 7.353822 7.422790 1.545840 2.600143 2.609471 2.916244 3.948559 4.577163 3.906763 5.778910 0.000000 5.448313 6.104131 1.537809 2.695098 2.696985 3.604687 3.031282 3.430844 2.975705 4.055173 2.504924 0.000000 5.247620 4.984415 3.574637 4.110574 2.534672 3.776444 3.800407 2.538337 1.359543 2.875801 4.816753 3.640231 0.000000 3.439647 3.114293 5.164687 5.067246 4.415811 5.078542 3.965597 2.542818 2.903717 1.558198 6.660232 5.010998 2.553099 0.000000 4.699748 4.571498 4.832832 5.184269 3.954009 5.021903 4.460973 3.030772 2.541687 2.560047 6.187951 4.613514 1.518396 1.546694 0.000000 1.400145 1.253888 5.295620 4.594263 5.067756 5.124434 3.075872 2.522828 3.878328 1.519117 6.812001 5.179347 4.343234 2.512167 3.889466 0.000000 1.484412 2.731107 7.132512 6.327267 7.256598 7.179279 4.804610 4.803150 6.190077 3.784614 8.564902 6.779399 6.655173 4.678649 6.058090 2.441231 0.000000 5.767719 5.592695 2.305150 1.104821 3.158158 2.311222 2.210517 3.536545 3.891832 4.782305 2.804693 3.300141 5.210877 6.048004 6.256359 5.238601 6.664476 0.000000 6.928639 6.473333 2.321537 3.158780 1.103898 2.320639 3.932929 3.514027 2.191510 4.720354 2.819514 3.295679 2.712352 4.987947 4.228023 6.003912 8.257827 4.065921 0.000000 5.942110 4.772227 3.186452 2.300106 2.302254 1.102531 2.733923 2.673236 2.737389 4.189707 4.018742 4.473431 3.922189 4.826868 4.980552 4.811942 6.915299 2.968562 2.978031 0.000000 7.153442 6.357144 2.648840 2.242551 2.241780 1.101284 3.507243 3.872304 3.486542 5.413927 2.757237 4.181396 4.638098 6.141738 5.979219 6.204145 8.197991 2.591681 2.597948 1.791192 0.000000 3.319754 3.860117 2.828487 2.185904 3.476082 3.473378 1.107611 2.214123 3.132637 2.675992 4.167016 2.717235 4.173485 4.172067 4.669982 3.078391 4.420255 2.621282 4.541897 3.812653 4.370040 0.000000 3.693010 3.175468 3.545941 2.186082 3.702368 3.009075 1.107037 2.191343 3.447879 3.063708 4.762323 4.091312 4.663679 4.422440 5.184699 3.005467 4.460622 2.466979 4.789851 2.890992 3.882421 1.776839 0.000000 3.951768 2.700279 3.828416 3.047560 3.023691 2.828352 2.167243 1.110216 2.147100 2.145641 5.206057 4.438906 3.054456 2.771777 3.454271 2.672613 4.980718 3.916461 3.882340 2.291135 3.877763 3.038727 2.310200 0.000000 2.396943 3.320871 4.099119 4.052402 4.077024 4.724709 2.835102 2.190336 2.864859 1.106083 5.613429 3.527688 3.084379 2.188964 2.782984 2.141841 3.880398 4.867027 4.899894 4.834145 5.783053 2.487087 3.482898 3.070629 0.000000 7.542377 7.826716 2.191251 2.969398 3.563926 3.681965 4.257438 5.165786 4.724063 6.269942 1.107306 2.742542 5.675993 7.313958 6.952574 7.172804 8.672476 2.811388 3.901279 4.758642 3.514500 4.267871 4.988232 5.852291 5.990582 0.000000 7.963897 8.118199 2.194039 3.551729 2.967028 3.671910 4.769706 5.156679 4.212667 6.250853 1.106956 2.746751 4.849250 6.955030 6.246585 7.432728 9.258466 3.886978 2.809917 4.749205 3.499522 4.926749 5.678349 5.837266 6.006948 1.786782 0.000000 7.913246 7.684016 2.223209 2.784473 2.800737 2.657888 4.290725 4.908244 4.262971 6.275462 1.103862 3.494688 5.248996 7.109155 6.684051 7.236341 9.061929 2.859122 2.891469 3.699465 2.098140 4.731266 4.940270 5.325789 6.281619 1.783963 1.784962 0.000000 4.490919 5.294727 2.215423 2.967157 2.920809 3.868079 2.720559 2.835825 2.607602 3.116015 3.494326 1.102520 3.132425 4.081962 3.815101 4.272845 5.879518 3.711123 3.633332 4.527331 4.663129 2.269704 3.784407 3.930080 2.466812 3.784872 3.758303 4.389717 0.000000 6.265479 6.958153 2.184277 3.622512 3.064234 4.250920 4.053365 4.198578 3.399509 4.732086 2.716560 1.107166 3.723153 5.433712 4.732963 5.996270 7.652620 4.249010 3.308891 5.157183 4.709297 3.784313 5.137795 5.191952 4.149955 3.045035 2.490135 3.751309 1.777258 0.000000 5.642008 6.538428 2.187879 3.032818 3.626729 4.240309 3.381395 4.146489 3.969146 4.682497 2.770241 1.107479 4.703487 5.813850 5.572082 5.592358 6.855193 3.288505 4.268943 5.133224 4.718920 2.814953 4.308360 5.146764 4.052401 2.544009 3.127206 3.792191 1.788479 1.787307 0.000000 6.306141 6.073515 3.833261 4.663983 2.748833 4.167939 4.649066 3.532680 2.124313 3.961350 4.802834 3.920100 1.099827 3.548611 2.242083 5.440369 7.731604 5.741560 2.477507 4.440580 4.838086 5.015622 5.565397 4.010628 4.060109 5.740584 4.600133 5.212192 3.639202 3.708723 5.022567 0.000000 3.314982 3.356424 6.095082 6.010638 5.465500 6.144895 4.794628 3.509091 3.953462 2.201387 7.603978 5.750026 3.485480 1.106555 2.188026 2.719557 4.423880 6.944236 6.029882 5.892586 7.218950 4.826244 5.181833 3.748850 2.556119 8.194615 7.873211 8.119909 4.733040 6.137925 6.469633 4.394334 0.000000 3.929535 2.880977 5.579584 5.281284 4.613742 5.042059 4.226636 2.744428 3.185805 2.173401 7.036649 5.699787 2.965423 1.106551 2.189228 2.747901 4.968627 6.246928 5.151555 4.564070 6.071689 4.665597 4.491763 2.511637 3.087781 7.755866 7.392569 7.328089 4.869763 6.171611 6.530512 3.913911 1.781583 0.000000 4.808528 5.178604 5.112961 5.661903 4.505619 5.715938 4.932580 3.690978 3.194519 2.985388 6.427602 4.558542 2.155268 2.191378 1.111559 4.300049 6.202913 6.696621 4.752423 5.826553 6.657389 4.904090 5.741729 4.319557 2.793781 7.103098 6.382721 7.071669 3.698576 4.534250 5.445201 2.632824 2.419574 3.085892 0.000000 5.560488 5.177253 5.708904 6.065426 4.634297 5.679958 5.411455 3.905998 3.322243 3.498726 6.980912 5.600788 2.164867 2.179149 1.108800 4.677633 6.830372 7.155803 4.718252 5.528949 6.572859 5.718404 6.068128 4.100064 3.842020 7.824452 6.965522 7.389388 4.871451 5.624596 6.601077 2.533772 2.611211 2.420695 1.767840 0.000000 2.134026 2.721983 7.064152 6.055250 7.239369 6.928001 4.597344 4.848255 6.333297 4.147436 8.424239 6.890327 6.993342 5.205450 6.591046 2.739785 1.102995 6.247346 8.289143 6.619645 7.882403 4.310219 4.027922 4.907890 4.362425 8.480717 9.219265 8.826561 6.107834 7.855119 6.900162 8.077403 5.141997 5.361722 6.855003 7.384237 0.000000 2.134174 2.709261 7.847197 7.039197 7.777507 7.714540 5.496259 5.239655 6.597299 4.124982 9.323743 7.553691 6.931460 4.688910 6.160211 2.728395 1.103039 7.457007 8.729675 7.327016 8.755559 5.255584 5.126468 5.255860 4.388969 9.522416 9.989083 9.776878 6.607219 8.381497 7.739303 8.013758 4.283263 4.828617 6.362440 6.786140 1.796348 0.000000 2.060042 3.796690 7.610301 6.917644 7.902430 7.914276 5.440536 5.556340 6.865308 4.472631 9.000232 7.068589 7.282410 5.382863 6.655299 3.320007 1.098955 7.194467 8.901487 7.760824 8.919286 4.860840 5.188288 5.880533 4.316152 9.008053 9.659976 9.587265 6.167609 7.903471 7.018214 8.323224 5.023763 5.821498 6.632283 7.469921 1.816851 1.817373 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H22O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.203985"
                                 y3="-0.910344"
                                 z3="0.900489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.011614"
                                 y3="-0.471214"
                                 z3="-1.378356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.648521"
                                 y3="-0.638212"
                                 z3="0.47175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.822161"
                                 y3="-1.534701"
                                 z3="-0.544237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.388399"
                                 y3="0.542821"
                                 z3="-0.579523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.305323"
                                 y3="-0.5720"
                                 z3="-1.689417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.298773"
                                 y3="-1.350198"
                                 z3="-0.33643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.139689"
                                 y3="0.13409"
                                 z3="-0.591684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.007696"
                                 y3="1.123883"
                                 z3="-0.342709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.407729"
                                 y3="0.544994"
                                 z3="0.205989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.139214"
                                 y3="-1.043475"
                                 z3="0.528473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.131416"
                                 y3="-0.463538"
                                 z3="1.909439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.792535"
                                 y3="2.393363"
                                 z3="0.093732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.731814"
                                 y3="2.045115"
                                 z3="-0.063432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.5794"
                                 y3="2.958143"
                                 z3="0.416759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.593134"
                                 y3="-0.310389"
                                 z3="-0.207355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.396817"
                                 y3="-1.742196"
                                 z3="0.602744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.100873"
                                 y3="-2.602127"
                                 z3="-0.603814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.167072"
                                 y3="1.321103"
                                 z3="-0.660381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.618019"
                                 y3="-0.399009"
                                 z3="-2.533966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.294635"
                                 y3="-0.845205"
                                 z3="-2.088727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.021925"
                                 y3="-1.664967"
                                 z3="0.688791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.255223"
                                 y3="-2.009414"
                                 z3="-1.032169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.413603"
                                 y3="0.206733"
                                 z3="-1.665125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.232777"
                                 y3="0.397112"
                                 z3="1.28809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.258345"
                                 y3="-1.989514"
                                 z3="1.091451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.732521"
                                 y3="-0.267322"
                                 z3="1.048978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.584479"
                                 y3="-1.191971"
                                 z3="-0.470626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.087933"
                                 y3="-0.110266"
                                 z3="1.952945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.748871"
                                 y3="0.278275"
                                 z3="2.451914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.193113"
                                 y3="-1.420391"
                                 z3="2.463637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.654524"
                                 y3="3.057492"
                                 z3="0.253509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.675088"
                                 y3="2.329654"
                                 z3="0.44029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.889852"
                                 y3="2.172661"
                                 z3="-1.151187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.656307"
                                 y3="3.121457"
                                 z3="1.513562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.694131"
                                 y3="3.961212"
                                 z3="-0.041636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.122887"
                                 y3="-2.578679"
                                 z3="-0.061978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.174815"
                                 y3="-1.13304"
                                 z3="0.112496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.735551"
                                 y3="-2.107522"
                                 z3="1.582284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22O2/c1-15(2)9-7-12-10(13(15)8-9)5-4-6-11(12)14(16)17-3/h5,9,11-13H,4,6-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,15,13,14,7,6,4,9,10,8,5,16,3,2,1/E:(1,2)/CRV:5.3,10.3,14.3,16.1/rA:39OO1CCCCCCC3CCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s7;s5s8;s8;s3;s3;s9;s10;s13s14;s1s2s10;s1;s4;s5;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7782177 0.3155179 0.2707154</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= 10731 NPrTT= 53724 LenC2= 9957 LenP2D= 32921.</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= 214 RedAO= T EigKep= 9.87D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 211 211 211 212 212 MxSgAt= 39 MxSgA2= 39.</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">-733.850368854539</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.848515357737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001853496802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.089254093275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240738735539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.134342316771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.954911776505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.138170152090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.003827835320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.228671490038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090501337948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.230953183479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002281693441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231503522424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000550338945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231523210189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019687765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231531095611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007885422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231530647370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000448241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231531644346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000996976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231531752907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231531804380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231531808042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231531808156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.231531808183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-734.231531808</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.304495431379e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.290681677447e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.535345625223e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754539.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158944 IEndB=      158944 NGot=   402653184 MDV=   137867726</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137867726 LenY=   137821489</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=  23005 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652576 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=269606933.</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= 23005 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 2.03D+02 8.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 8.55D+01 2.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 1.75D-01 4.05D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 7.36D-05 7.69D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 5.79D-09 8.34D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 7.55D-13 1.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 6.25D-16 1.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 529 with 120 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 159.86 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">179.438 -1.430 164.231 -1.682 3.668 135.909</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">251.885 -0.145 283.112 -0.482 13.629 262.168</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">PT3058.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T16:20:04.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.80554 -18.75635 -10.02117 -9.94859 -9.91389 -9.90545 -9.90424 -9.89777 -9.89675 -9.89621 -9.89602 -9.89574 -9.88824 -9.88549 -9.88481 -9.87808 -9.87357 -1.00356 -0.92553 -0.79633 -0.75397 -0.69766 -0.68597 -0.65904 -0.65638 -0.63445 -0.60709 -0.56656 -0.55261 -0.53880 -0.52545 -0.49602 -0.46690 -0.45476 -0.43554 -0.42111 -0.41708 -0.41042 -0.40510 -0.39891 -0.39232 -0.37866 -0.37269 -0.36903 -0.35980 -0.34755 -0.34136 -0.33437 -0.33232 -0.32240 -0.31848 -0.31265 -0.31171 -0.30332 -0.29115 -0.28836 -0.27950 -0.26866 -0.25657 -0.25366 -0.24565 -0.23615 -0.22325 -0.19040</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.04324 -0.00536 0.04344 0.08103 0.08248 0.08595 0.08822 0.09691 0.10252 0.11152 0.12103 0.12573 0.13152 0.13363 0.13841 0.14158 0.14410 0.14741 0.15479 0.16166 0.16307 0.16827 0.17035 0.17071 0.18070 0.18301 0.18914 0.19450 0.20337 0.21331 0.21565 0.22197 0.22353 0.22958 0.23125 0.23471 0.24004 0.24803 0.25609 0.26416 0.27421 0.27921 0.28817 0.29275 0.29618 0.29913 0.30828 0.31028 0.31409 0.32516 0.34046 0.34212 0.35507 0.35755 0.36903 0.37650 0.37860 0.39084 0.39832 0.40581 0.42113 0.42937 0.43758 0.44155 0.45027 0.46112 0.46981 0.47240 0.48640 0.49640 0.50705 0.51185 0.53288 0.53803 0.54789 0.56390 0.56546 0.57757 0.58934 0.60311 0.61213 0.63837 0.65112 0.68526 0.69798 0.71232 0.74779 0.75758 0.77576 0.78438 0.79866 0.83419 0.85435 0.86189 0.87546 0.89126 0.92212 0.94583 0.95073 0.97395 0.98799 1.00774 1.01287 1.03715 1.04598 1.05238 1.05580 1.06647 1.06888 1.08631 1.09789 1.11867 1.12700 1.14520 1.15491 1.16673 1.18762 1.19474 1.20386 1.21112 1.22006 1.27698 1.29250 1.31620 1.33482 1.37564 1.38182 1.42909 1.47551 1.52913 1.58541 1.70091 1.75316 22.39016 22.50161 22.50669 22.55478 22.59411 22.60372 22.62914 22.65210 22.66724 22.68331 22.68669 22.70940 22.73003 22.73753 22.77745 41.51247 41.56472</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.267147 -0.243505 0.376994 -0.230543 -0.462418 -0.548171 -0.465832 -0.254063 0.586997 -0.207193 -0.770989 -0.788516 -0.509923 -0.478759 -0.433382 0.192445 -0.505669 0.238008 0.248847 0.231897 0.225560 0.215221 0.219445 0.257598 0.253001 0.212678 0.211178 0.225971 0.234952 0.211960 0.212273 0.220151 0.215704 0.232539 0.212594 0.215988 0.240481 0.241060 0.232569</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.267147 -0.243505 0.376994 0.007465 -0.213571 -0.090715 -0.031166 0.003534 0.586997 0.045808 -0.121162 -0.129330 -0.289772 -0.030516 -0.004800 0.192445 0.208441</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">3.67999128e-02 -1.35182199e-01 6.39546731e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.79438102e+02 -1.43025832e+00 1.64231231e+02 -1.68201300e+00 3.66834202e+00 1.35909321e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.3478 -8.0380 -0.0006 0.0001 0.0006 6.3008 9.7157 49.0006 80.8414</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">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|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="111">-5.6873 48.7549 80.8326 92.0360 103.4113 122.9445 155.4872 176.3554 199.3369 204.6819 220.0832 263.2594 268.6336 278.1797 316.1432 341.4893 359.0917 371.8594 392.8132 399.8995 451.2893 469.1021 513.4135 553.1295 595.9316 630.0548 664.6532 683.4043 707.5499 759.9695 795.1800 805.7294 829.0088 858.2476 862.9981 885.7094 891.4079 911.3178 932.2241 939.9912 953.2239 969.6905 980.7397 993.5082 1015.8040 1020.8427 1038.3382 1050.6423 1079.3791 1091.7889 1105.7372 1110.5620 1116.7404 1123.4622 1140.7290 1147.2000 1157.5094 1174.3698 1191.8310 1203.4173 1216.2004 1226.9047 1234.5298 1253.0252 1261.7332 1273.9177 1291.0405 1298.2907 1307.8462 1318.0888 1326.8441 1337.8918 1349.9457 1358.8457 1377.8673 1394.6397 1419.1657 1451.5618 1458.7015 1459.7432 1462.5084 1463.6247 1470.7660 1476.9474 1479.0078 1495.5526 1504.8586 1635.5723 1687.7595 2947.3142 2957.7973 2966.7984 2971.4944 2982.8842 2988.4427 3003.1418 3003.5443 3019.2421 3021.0709 3026.3330 3035.7447 3041.3564 3049.4248 3055.6277 3056.0771 3076.0686 3086.3596 3090.9011 3101.4770 3104.9543 3148.1826</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">5.1821 3.4732 1.6998 1.6505 3.2933 3.0653 1.0835 3.0333 2.0346 1.5125 2.5388 3.0322 2.4433 4.0151 2.7320 3.4546 3.3587 2.7080 2.6447 2.3038 2.6696 4.0337 2.9143 3.2256 3.7222 3.0899 3.4916 3.8417 5.2816 2.6544 1.8136 2.8217 2.2512 2.4146 1.7078 2.7234 3.0851 2.5168 2.0658 1.5025 1.8311 2.0613 1.8548 1.7943 1.9602 2.1726 1.5676 2.1056 1.6420 1.6336 2.3257 1.3185 2.0027 2.4639 1.5160 1.4658 1.7591 1.4509 1.6979 1.5522 1.8745 2.0198 1.4981 1.4201 1.7134 1.7228 1.4408 1.5228 1.7755 1.3375 1.4460 1.4932 1.5408 1.6946 1.2292 1.2050 1.1928 1.0508 1.0712 1.0616 1.0585 1.0508 1.0886 1.0708 1.0619 1.0629 1.0848 8.8678 7.9154 1.0646 1.0816 1.0369 1.0376 1.0602 1.0694 1.0831 1.0311 1.0835 1.0852 1.0803 1.0979 1.0796 1.0989 1.1024 1.0978 1.0983 1.0961 1.0905 1.1045 1.1044 1.1048</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0001 0.0049 0.0065 0.0082 0.0207 0.0273 0.0154 0.0556 0.0476 0.0373 0.0725 0.1238 0.1039 0.1831 0.1609 0.2374 0.2552 0.2206 0.2404 0.2171 0.3203 0.5230 0.4526 0.5814 0.7788 0.7227 0.9088 1.0571 1.5579 0.9033 0.6757 1.0793 0.9115 1.0479 0.7494 1.2588 1.4444 1.2315 1.0577 0.7822 0.9803 1.1420 1.0512 1.0435 1.1917 1.3340 0.9958 1.3694 1.1271 1.1473 1.6754 0.9581 1.4715 1.8323 1.1623 1.1366 1.3886 1.1789 1.4210 1.3244 1.6336 1.7914 1.3453 1.3137 1.6071 1.6473 1.4149 1.5123 1.7893 1.3691 1.4999 1.5748 1.6544 1.8436 1.3750 1.3809 1.4155 1.3045 1.3429 1.3328 1.3340 1.3262 1.3875 1.3762 1.3686 1.4007 1.4475 13.9768 13.2845 5.4486 5.5753 5.3774 5.3977 5.5578 5.6270 5.7553 5.4806 5.8193 5.8353 5.8293 5.9615 5.8838 6.0205 6.0647 6.0408 6.1230 6.1516 6.1385 6.2595 6.2734 6.4511</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">1.9970 0.2214 0.1120 0.3040 0.2491 1.6640 0.2166 3.3439 1.9344 1.7872 3.0050 7.2819 1.1247 1.9013 7.4073 2.3918 2.9850 1.0997 0.8303 0.9309 1.2883 0.3360 0.6818 3.9402 1.3975 3.9494 1.6230 8.3207 4.9889 7.4814 10.6829 1.1483 5.3336 6.6830 5.8877 1.5713 4.8273 10.1046 5.7911 4.5631 3.0845 11.1923 6.8056 5.0294 9.8723 1.4155 0.9494 4.5560 4.1096 3.8915 77.7588 7.8196 14.4115 143.8700 6.8227 16.6541 12.6929 5.3054 3.3389 5.0563 8.0134 4.8535 8.9347 8.6479 8.7070 3.1323 15.4938 2.2280 24.0588 1.0076 13.1729 5.6442 17.1774 3.8715 14.9785 18.3569 22.2395 14.0378 6.8371 6.4698 0.4328 10.7827 10.5237 0.6071 18.2020 6.4601 15.1415 141.0461 4.8696 46.8142 2.9443 28.5385 52.7295 29.6542 14.7528 54.2399 36.6062 36.9871 32.2189 33.8246 18.3720 55.4493 0.0345 39.2642 64.2601 38.6291 36.7555 34.6040 50.3061 25.5620 16.3935</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12987">0.18 -0.17 -0.02 -0.16 0.25 0.03 -0.04 -0.02 0.03 -0.06 -0.02 0.04 -0.01 -0.03 0.00 -0.03 -0.05 0.02 -0.06 0.02 0.03 -0.02 0.03 0.00 0.00 0.00 -0.02 -0.02 0.08 -0.01 -0.05 -0.06 0.04 -0.05 0.02 0.02 0.03 0.02 -0.05 0.02 0.07 -0.04 0.04 0.06 -0.07 -0.02 0.08 0.01 0.22 -0.24 -0.02 -0.09 -0.03 0.06 0.01 -0.05 -0.01 -0.02 -0.05 0.02 -0.04 -0.09 0.03 -0.07 0.05 0.03 -0.07 0.02 0.04 -0.02 0.02 0.00 -0.01 0.09 -0.01 -0.08 -0.05 0.06 -0.04 -0.06 0.03 -0.05 -0.09 0.05 -0.04 0.05 0.01 -0.03 0.01 0.01 -0.08 0.03 0.04 0.04 0.00 -0.06 0.03 0.11 -0.05 0.01 0.05 -0.05 0.04 0.10 -0.08 0.07 0.05 -0.11 0.23 -0.11 -0.18 0.11 -0.24 0.16 0.37 -0.43 -0.04 -0.07 -0.04 -0.07 -0.01 0.10 -0.04 0.06 0.04 -0.02 0.00 -0.03 0.10 -0.02 -0.03 -0.07 -0.08 -0.10 0.00 0.01 -0.02 0.17 -0.01 -0.05 0.08 -0.01 -0.03 0.00 -0.02 -0.02 0.05 0.07 0.06 -0.10 0.17 0.14 0.01 0.01 -0.02 -0.01 0.01 -0.01 0.06 0.02 -0.03 0.07 -0.03 0.02 -0.02 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