<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170581</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.5633"
                        y3="-1.7684"
                        z3="-0.1659"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.4697"
                        y3="0.9086"
                        z3="-0.6762"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.4001"
                        y3="0.6134"
                        z3="0.5538"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.9409"
                        y3="0.8615"
                        z3="-0.3663"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.7796"
                        y3="-0.1899"
                        z3="-0.4459"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8870"
                        y3="0.6415"
                        z3="0.2698"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.2474"
                        y3="-0.1584"
                        z3="-0.0870"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.2589"
                        y3="-1.5317"
                        z3="-0.8955"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.4240"
                        y3="1.9694"
                        z3="-0.2006"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.7227"
                        y3="-0.4027"
                        z3="0.4340"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.5002"
                        y3="-0.4984"
                        z3="1.3752"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.1998"
                        y3="-0.4449"
                        z3="0.2045"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.1811"
                        y3="1.3423"
                        z3="1.3452"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.1237"
                        y3="-0.3670"
                        z3="0.9635"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.2501"
                        y3="1.9142"
                        z3="-1.0572"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.2151"
                        y3="0.2306"
                        z3="-1.4986"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.3570"
                        y3="1.8042"
                        z3="-0.0122"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.6486"
                        y3="0.8430"
                        z3="-0.2878"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.8072"
                        y3="-0.8432"
                        z3="-0.7350"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.5715"
                        y3="-2.3096"
                        z3="-0.1901"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.1710"
                        y3="-1.5984"
                        z3="-0.9613"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.6721"
                        y3="-1.7800"
                        z3="-1.8787"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.9551"
                        y3="2.7857"
                        z3="0.3604"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.5014"
                        y3="2.0826"
                        z3="-0.0534"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.2054"
                        y3="2.1138"
                        z3="-1.2633"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.2876"
                        y3="-1.3279"
                        z3="0.8110"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.5714"
                        y3="-0.4460"
                        z3="1.5947"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.1563"
                        y3="-1.5102"
                        z3="1.6135"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.9843"
                        y3="0.2025"
                        z3="2.0400"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.5186"
                        y3="0.2220"
                        z3="-0.6005"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.7291"
                        y3="-0.1929"
                        z3="1.1282"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.5282"
                        y3="-1.7764"
                        z3="-0.2866"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
               </bondArray>
               <formula concise="C 11 H 20 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.1171</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H20O/c1-4-10(2)6-5-7-11(3)8-9-12/h6,8,12H,4-5,7,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,9,7,2,4,3,10,12,5,6,1/CRV:6.3,8.3,10.3,11.3/rA:32OCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s5;s6;s6;s7;s1s10;s3;s3;s2;s2;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6883.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=000170581.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170581</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">12 32 3 4 15 16 6 13 14 5 17 7 8 9 10 11 18 19 20 21 22 23 24 25 12 26 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4216 0.9725 1.5351 1.5042 1.0976 1.0958 1.514 1.098 1.0979 1.3473 1.0896 1.5114 1.5079 1.5076 1.3475 1.5223 1.0973 1.0965 1.0956 1.0919 1.095 1.0959 1.0933 1.0945 1.4954 1.0897 1.0947 1.0949 1.0952 1.0929 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">12 3 3 3 4 4 15 2 2 2 6 6 13 2 2 5 4 4 7 3 3 9 5 5 5 11 11 18 5 5 5 20 20 21 6 6 6 23 23 24 6 6 12 7 7 7 27 27 28 1 1 1 10 10 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">32 4 15 16 15 16 16 6 13 14 13 14 14 5 17 17 7 8 8 9 10 10 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 27 28 29 28 29 29 10 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">107.0801 112.5239 109.9354 110.53 107.2112 111.2523 105.0623 113.7396 109.6847 109.1513 108.588 109.4999 105.8796 128.3969 114.4164 117.171 125.0484 119.8071 115.1327 115.1301 124.8784 119.9774 112.6253 109.3081 110.0277 108.5945 110.0825 105.9709 109.9563 114.6057 109.8278 106.2415 108.0244 107.9384 110.1179 113.5907 110.3653 105.9984 108.2588 108.2936 128.0074 116.9023 115.0577 110.1446 111.3017 111.2163 107.9352 107.9752 108.1404 108.5917 107.5537 108.1028 112.5787 109.9871 109.89</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">32 32 32 4 4 4 15 15 15 16 16 16 3 3 15 15 16 16 2 2 13 13 14 14 2 2 17 17 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 10 10 10 3 3 9 9 5 5 5 18 18 18 19 19 19 6 6 6 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">10 30 31 6 13 14 6 13 14 6 13 14 5 17 5 17 5 17 9 10 9 10 9 10 7 8 7 8 11 18 19 11 18 19 20 21 22 20 21 22 23 24 25 23 24 25 12 26 12 26 27 28 29 27 28 29 27 28 29 1 30 31 1 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">178.5438 -59.3641 59.2445 -179.4831 58.702 -56.884 61.1001 -60.7148 -176.3008 -54.4311 -176.246 68.168 90.9546 -87.5478 -148.0559 33.4417 -33.7016 147.7961 -62.0431 119.3299 60.378 -118.2489 175.5497 -3.0773 -178.6779 0.0053 -0.2107 178.4724 89.9995 -30.8017 -146.7796 -88.7384 150.4604 34.4825 -129.9745 -10.3997 111.2839 48.8348 168.4095 -69.9068 -40.2867 -158.9883 79.1782 138.4129 19.7113 -102.1222 178.5708 0.7643 0.0058 -177.8006 -178.9776 61.3465 -59.3068 -57.7687 -177.4446 61.9021 57.832 -61.8439 177.5028 150.8076 31.8284 -91.0811 -31.3518 -150.331 86.7595</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">161</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 6328 NPrTT= 31188 LenC2= 5748 LenP2D= 18982.</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= 160 RedAO= T EigKep= 1.55D-03 NBF= 160</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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 20 out of a maximum of 161</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="90">0.00054 0.00093 0.00120 0.00230 0.00328 0.00414 0.00593 0.00685 0.01301 0.01335 0.01347 0.01584 0.01692 0.02816 0.02901 0.04124 0.04146 0.04284 0.05344 0.05478 0.05494 0.05550 0.05634 0.06721 0.06885 0.06945 0.07248 0.07283 0.07522 0.09161 0.09277 0.09485 0.11696 0.12644 0.12823 0.12988 0.13780 0.15312 0.15633 0.15804 0.15982 0.16002 0.16004 0.16015 0.16062 0.16097 0.16145 0.16300 0.17028 0.19410 0.21668 0.21881 0.22392 0.22713 0.23265 0.24555 0.25246 0.27300 0.28363 0.29288 0.30100 0.31072 0.31380 0.31943 0.32184 0.32462 0.33319 0.33910 0.33939 0.33959 0.34040 0.34065 0.34153 0.34183 0.34212 0.34239 0.34243 0.34274 0.34346 0.34356 0.34484 0.34594 0.34694 0.34860 0.34915 0.36350 0.41497 0.52815 0.56537 0.57747</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.96696642D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00124242 0.00000081</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000058 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="151">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="151">2.80575 1.87374 2.95788 2.86218 2.09662 2.08665 2.88304 2.09784 2.08942 2.58095 2.08426 2.88679 2.87150 2.87072 2.57816 2.93313 2.09168 2.09913 2.09300 2.08204 2.09405 2.09456 2.08341 2.09090 2.84190 2.07833 2.08946 2.08825 2.08883 2.09466 2.10412 1.90018 1.95198 1.89840 1.89160 1.90533 1.95356 1.86001 1.96987 1.89006 1.88830 1.91962 1.92568 1.86699 2.23989 1.99805 2.04498 2.09759 2.17027 2.01530 2.01396 2.09305 2.17616 1.98734 1.90934 1.90747 1.90178 1.89168 1.86206 1.94047 1.97053 1.92823 1.87624 1.86029 1.88351 1.92948 1.97570 1.93220 1.88023 1.86052 1.88105 2.23402 2.06884 1.98033 1.93147 1.94896 1.93296 1.87712 1.88687 1.88414 1.86844 1.92947 1.91212 1.95331 1.91270 1.88773 2.89909 -1.25239 0.82635 3.07311 0.94361 -1.07414 0.96736 -1.16214 3.10330 -1.04830 3.10538 1.08763 1.97333 -1.14267 -2.20814 0.95903 -0.15321 3.01396 -1.33465 1.80349 0.77813 -2.36691 2.83369 -0.31136 -3.12386 0.02486 -0.00844 3.14028 2.03728 -0.09510 -2.12796 -1.11083 3.03997 1.00712 -1.99323 0.11719 2.22815 1.15519 -3.01758 -0.90662 -1.24165 2.93031 0.81605 1.90358 -0.20765 -2.32191 -3.13225 0.01020 0.00555 -3.13519 -3.10990 1.08277 -1.01764 -0.97336 -3.06387 1.11890 1.04657 -1.04394 3.13884 2.19716 0.08046 -2.01365 -0.94525 -3.06195 1.12713</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="151">0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="151">0.00002 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00005 -0.00003 0.00004 0.00006 0.00000 0.00000 -0.00001 -0.00005 0.00000 -0.00004 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00005 0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00005 -0.00001 0.00003 -0.00003 0.00002 -0.00057 -0.00055 -0.00056 0.00050 0.00047 0.00048 0.00055 0.00052 0.00053 0.00050 0.00047 0.00048 -0.00158 -0.00138 -0.00160 -0.00140 -0.00161 -0.00141 0.00097 0.00091 0.00101 0.00094 0.00098 0.00091 0.00017 -0.00003 -0.00003 -0.00024 0.00037 0.00033 0.00034 0.00055 0.00051 0.00052 0.00017 0.00015 0.00018 -0.00002 -0.00004 -0.00002 0.00221 0.00216 0.00218 0.00228 0.00223 0.00225 0.00006 -0.00010 -0.00001 -0.00017 0.00017 0.00018 0.00016 0.00021 0.00021 0.00020 0.00022 0.00022 0.00021 -0.00122 -0.00120 -0.00123 -0.00107 -0.00105 -0.00108</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="151">0.00006 0.00001 -0.00009 0.00005 0.00001 0.00001 -0.00008 0.00001 0.00003 -0.00001 0.00001 -0.00005 0.00004 0.00006 -0.00002 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00006 0.00005 -0.00004 0.00004 -0.00010 0.00001 -0.00003 0.00003 -0.00005 0.00010 -0.00005 0.00008 -0.00009 0.00001 0.00004 -0.00005 0.00001 -0.00008 0.00009 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00000 -0.00002 -0.00002 0.00005 0.00000 0.00000 -0.00005 0.00001 -0.00003 -0.00001 0.00003 0.00005 0.00005 0.00000 -0.00005 0.00004 0.00004 0.00001 -0.00002 -0.00002 -0.00005 -0.00007 0.00003 -0.00003 0.00002 0.00002 0.00004 0.00056 0.00055 0.00059 -0.00049 -0.00041 -0.00035 -0.00048 -0.00040 -0.00033 -0.00041 -0.00033 -0.00027 -0.00046 -0.00034 -0.00042 -0.00030 -0.00055 -0.00043 0.00029 -0.00003 0.00022 -0.00009 0.00018 -0.00013 0.00024 -0.00012 0.00011 -0.00024 -0.00080 -0.00086 -0.00080 -0.00048 -0.00054 -0.00048 -0.00122 -0.00118 -0.00120 -0.00156 -0.00151 -0.00154 -0.00101 -0.00097 -0.00103 -0.00068 -0.00064 -0.00070 0.00022 0.00021 -0.00012 -0.00013 -0.00026 -0.00029 -0.00026 -0.00020 -0.00023 -0.00020 -0.00022 -0.00025 -0.00022 0.00068 0.00069 0.00062 0.00069 0.00070 0.00062</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="151">0.00008 0.00001 -0.00007 0.00005 -0.00002 0.00001 -0.00005 0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00003 0.00003 -0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00005 0.00006 -0.00009 0.00001 -0.00006 0.00007 -0.00003 0.00002 -0.00006 0.00005 -0.00005 0.00004 -0.00004 0.00000 0.00004 -0.00003 0.00000 -0.00007 0.00003 0.00004 0.00004 0.00003 -0.00008 0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00006 0.00005 -0.00004 0.00002 0.00002 0.00002 0.00009 -0.00006 -0.00003 0.00003 0.00004 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 -0.00002 -0.00004 0.00004 0.00000 0.00006 -0.00002 0.00000 0.00003 0.00001 0.00006 0.00013 0.00007 0.00013 0.00019 0.00009 0.00014 0.00021 -0.00205 -0.00173 -0.00202 -0.00170 -0.00216 -0.00184 0.00126 0.00088 0.00123 0.00085 0.00115 0.00077 0.00041 -0.00015 0.00008 -0.00048 -0.00043 -0.00053 -0.00046 0.00007 -0.00003 0.00004 -0.00105 -0.00103 -0.00103 -0.00158 -0.00156 -0.00156 0.00120 0.00119 0.00116 0.00160 0.00159 0.00156 0.00028 0.00011 -0.00014 -0.00030 -0.00008 -0.00011 -0.00009 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00054 -0.00051 -0.00061 -0.00038 -0.00035 -0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="151">2.80583 1.87375 2.95781 2.86223 2.09660 2.08667 2.88300 2.09784 2.08944 2.58095 2.08425 2.88673 2.87153 2.87075 2.57815 2.93308 2.09170 2.09912 2.09300 2.08203 2.09405 2.09455 2.08340 2.09092 2.84187 2.07834 2.08946 2.08827 2.08883 2.09464 2.10411 1.90016 1.95202 1.89845 1.89167 1.90524 1.95357 1.85994 1.96994 1.89003 1.88832 1.91956 1.92572 1.86693 2.23993 1.99801 2.04497 2.09763 2.17024 2.01530 2.01389 2.09309 2.17620 1.98737 1.90937 1.90739 1.90182 1.89168 1.86203 1.94048 1.97052 1.92820 1.87626 1.86028 1.88352 1.92942 1.97575 1.93216 1.88025 1.86054 1.88107 2.23411 2.06878 1.98030 1.93150 1.94900 1.93296 1.87710 1.88684 1.88410 1.86840 1.92944 1.91208 1.95335 1.91270 1.88779 2.89908 -1.25239 0.82638 3.07312 0.94367 -1.07401 0.96743 -1.16202 3.10349 -1.04821 3.10552 1.08784 1.97129 -1.14440 -2.21017 0.95733 -0.15537 3.01213 -1.33339 1.80437 0.77935 -2.36607 2.83484 -0.31058 -3.12345 0.02471 -0.00836 3.13980 2.03684 -0.09563 -2.12842 -1.11076 3.03995 1.00716 -1.99428 0.11616 2.22712 1.15361 -3.01914 -0.90818 -1.24045 2.93150 0.81721 1.90518 -0.20606 -2.32035 -3.13197 0.01031 0.00542 -3.13549 -3.10999 1.08266 -1.01773 -0.97335 -3.06389 1.11890 1.04657 -1.04397 3.13883 2.19662 0.07994 -2.01426 -0.94563 -3.06231 1.12667</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000026 0.000007 0.004045 0.001242</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">-6.101084e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">12 32 3 4 15 16 6 13 14 5 17 7 8 9 10 11 18 19 20 21 22 23 24 25 12 26 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4847 0.9915 1.5652 1.5146 1.1095 1.1042 1.5256 1.1101 1.1057 1.3658 1.1029 1.5276 1.5195 1.5191 1.3643 1.5521 1.1069 1.1108 1.1076 1.1018 1.1081 1.1084 1.1025 1.1065 1.5039 1.0998 1.1057 1.1051 1.1054 1.1084 1.1135</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">12 3 3 3 4 4 15 2 2 2 6 6 13 2 2 5 4 4 7 3 3 9 5 5 5 11 11 18 5 5 5 20 20 21 6 6 6 23 23 24 6 6 12 7 7 7 27 27 28 1 1 1 10 10 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">32 4 15 16 15 16 16 6 13 14 13 14 14 5 17 17 7 8 8 9 10 10 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 27 28 29 28 29 29 10 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">108.8725 111.8404 108.7704 108.3808 109.1675 111.9308 106.5707 112.8654 108.2923 108.1917 109.9863 110.3331 106.9705 128.3363 114.4801 117.1686 120.1833 124.3474 115.4681 115.3916 119.9232 124.6849 113.8661 109.3973 109.2899 108.9641 108.3852 106.6884 111.1809 112.9028 110.4792 107.5006 106.5867 107.9169 110.5511 113.1992 110.7067 107.7294 106.6 107.7763 127.9999 118.5357 113.4644 110.665 111.6671 110.7503 107.5508 108.1097 107.953 107.0535 110.5504 109.5566 111.9165 109.5896 108.1588</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">32 32 32 4 4 4 15 15 15 16 16 16 3 3 15 15 16 16 2 2 13 13 14 14 2 2 17 17 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 10 10 10 3 3 9 9 5 5 5 18 18 18 19 19 19 6 6 6 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">10 30 31 6 13 14 6 13 14 6 13 14 5 17 5 17 5 17 9 10 9 10 9 10 7 8 7 8 11 18 19 11 18 19 20 21 22 20 21 22 23 24 25 23 24 25 12 26 12 26 27 28 29 27 28 29 27 28 29 1 30 31 1 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">166.1059 -71.7567 47.3462 176.0761 54.0646 -61.5439 55.4257 -66.5858 177.8057 -60.0634 177.9252 62.3167 113.0637 -65.4704 -126.5174 54.9486 -8.7786 172.6874 -76.4698 103.3326 44.5834 -135.6142 162.3583 -17.8393 -178.9839 1.4244 -0.4836 179.9247 116.7275 -5.4489 -121.9229 -63.6459 174.1777 57.7037 -114.2034 6.7144 127.6637 66.1875 -172.8946 -51.9454 -71.1412 167.8944 46.7562 109.0671 -11.8974 -133.0356 -179.4647 0.5842 0.3182 -179.6329 -178.1844 62.0381 -58.3063 -55.7696 -175.5471 64.1085 59.9643 -59.8132 179.8424 125.8881 4.6099 -115.3736 -54.1587 -175.437</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.5633"
                                 y3="-1.7684"
                                 z3="-0.1659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.4697"
                                 y3="0.9086"
                                 z3="-0.6762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.4001"
                                 y3="0.6134"
                                 z3="0.5538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.9409"
                                 y3="0.8615"
                                 z3="-0.3663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.7796"
                                 y3="-0.1899"
                                 z3="-0.4459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.8870"
                                 y3="0.6415"
                                 z3="0.2698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.2474"
                                 y3="-0.1584"
                                 z3="-0.0870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.2589"
                                 y3="-1.5317"
                                 z3="-0.8955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.4240"
                                 y3="1.9694"
                                 z3="-0.2006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.7227"
                                 y3="-0.4027"
                                 z3="0.4340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.5002"
                                 y3="-0.4984"
                                 z3="1.3752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.1998"
                                 y3="-0.4449"
                                 z3="0.2045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.1811"
                                 y3="1.3423"
                                 z3="1.3452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.1237"
                                 y3="-0.3670"
                                 z3="0.9635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.2501"
                                 y3="1.9142"
                                 z3="-1.0572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.2151"
                                 y3="0.2306"
                                 z3="-1.4986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.3570"
                                 y3="1.8042"
                                 z3="-0.0122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.6486"
                                 y3="0.8430"
                                 z3="-0.2878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.8072"
                                 y3="-0.8432"
                                 z3="-0.7350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.5715"
                                 y3="-2.3096"
                                 z3="-0.1901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.1710"
                                 y3="-1.5984"
                                 z3="-0.9613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.6721"
                                 y3="-1.7800"
                                 z3="-1.8787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.9551"
                                 y3="2.7857"
                                 z3="0.3604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.5014"
                                 y3="2.0826"
                                 z3="-0.0534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.2054"
                                 y3="2.1138"
                                 z3="-1.2633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.2876"
                                 y3="-1.3279"
                                 z3="0.8110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.5714"
                                 y3="-0.4460"
                                 z3="1.5947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.1563"
                                 y3="-1.5102"
                                 z3="1.6135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.9843"
                                 y3="0.2025"
                                 z3="2.0400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.5186"
                                 y3="0.2220"
                                 z3="-0.6005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.7291"
                                 y3="-0.1929"
                                 z3="1.1282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.5282"
                                 y3="-1.7764"
                                 z3="-0.2866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 20 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.1171</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20O/c1-4-10(2)6-5-7-11(3)8-9-12/h6,8,12H,4-5,7,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,9,7,2,4,3,10,12,5,6,1/CRV:6.3,8.3,10.3,11.3/rA:32OCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s5;s6;s6;s7;s1s10;s3;s3;s2;s2;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7959239 0.2945869 0.2735761</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            size="160">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="160">1.13230 0.85952 0.94394 0.90376 1.04703 1.07548 1.34003 0.27024 0.34969 0.52185 1.17424 0.81417 0.72566 0.64225 0.87080 0.93233 0.88676 0.07710 0.22403 0.14228 1.17427 0.81412 0.72714 0.66083 0.86420 0.93402 0.88365 0.07635 0.28314 0.13964 1.17439 0.81402 0.74645 0.50295 0.89018 0.92021 0.79798 0.08594 0.16060 0.25947 1.17445 0.81403 0.75640 0.35681 0.89447 0.89486 0.77168 -0.14010 -0.12513 0.16918 1.17444 0.81402 0.75442 0.35895 0.89844 0.89262 0.76998 -0.11431 -0.17695 0.15795 1.17423 0.81421 0.72486 0.66197 0.88073 0.93304 0.87914 0.13115 0.22011 0.10118 1.17417 0.81426 0.72490 0.72513 0.93266 0.89487 0.91838 0.24762 0.18561 0.22547 1.17417 0.81427 0.72410 0.73027 0.92725 0.89691 0.92402 0.23550 0.18997 0.23462 1.17438 0.81405 0.74924 0.51635 0.88356 0.93163 0.80113 0.07562 0.16364 0.26016 1.17423 0.81436 0.72929 0.66091 0.92482 0.92557 0.86874 0.22295 0.23073 0.12887 1.17431 0.81421 0.74747 0.61316 0.92551 0.75932 0.94877 0.16048 0.06239 0.17900 0.51623 0.26822 0.51748 0.25166 0.51983 0.25946 0.51761 0.24677 0.52292 0.25356 0.51786 0.26356 0.51774 0.27561 0.51384 0.26410 0.51709 0.23810 0.51328 0.25676 0.51385 0.26182 0.51708 0.25610 0.51302 0.25009 0.51649 0.23270 0.51583 0.26710 0.51564 0.27079 0.51447 0.25918 0.52429 0.27190 0.52160 0.27847 0.50147 0.15756</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8164 1.5436 0.1692</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7544</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.8771 -77.6791 -77.7167</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.4513 0.7031 0.0757</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.5472 -6.2548 -6.2924 -5.4513 0.7031 0.0757</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-120.5463 10.5763 -4.5618 10.3186 -2.5959 -4.1355 -5.6524 -0.9560 1.6874 4.0969</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3539.0534 -680.5403 -321.0933 129.9621 8.0191 13.5745 1.3346 -25.8783 6.1209 -874.7328 -812.8478 -162.2984 15.1085 -6.4539 6.9381</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="-4.425328"
                                 y3="-1.635551"
                                 z3="-0.464306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.353863"
                                 y3="0.657779"
                                 z3="-0.669714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.529546"
                                 y3="0.862159"
                                 z3="0.606139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.832215"
                                 y3="0.737415"
                                 z3="-0.35012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.766358"
                                 y3="-0.257229"
                                 z3="-0.408548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.023222"
                                 y3="0.881525"
                                 z3="0.296081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.215995"
                                 y3="0.026744"
                                 z3="-0.019267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.476428"
                                 y3="-1.680549"
                                 z3="-0.854739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.543462"
                                 y3="2.167724"
                                 z3="-0.322601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.790026"
                                 y3="-0.21238"
                                 z3="0.573037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.704191"
                                 y3="-0.778525"
                                 z3="1.214572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.26365"
                                 y3="-0.394518"
                                 z3="0.33454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.229727"
                                 y3="1.81606"
                                 z3="1.088389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.296052"
                                 y3="0.051731"
                                 z3="1.32112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.098456"
                                 y3="1.443352"
                                 z3="-1.410382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.082853"
                                 y3="-0.308787"
                                 z3="-1.129697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.17289"
                                 y3="1.728746"
                                 z3="-0.007062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.336494"
                                 y3="1.10771"
                                 z3="0.186047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.879747"
                                 y3="-0.210834"
                                 z3="-0.877689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.607774"
                                 y3="-2.396286"
                                 z3="-0.019769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.453171"
                                 y3="-1.808244"
                                 z3="-1.242722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.183577"
                                 y3="-1.989157"
                                 z3="-1.650122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.549126"
                                 y3="2.985083"
                                 z3="0.426014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.565658"
                                 y3="2.073751"
                                 z3="-0.724815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.884968"
                                 y3="2.499287"
                                 z3="-1.147644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.308287"
                                 y3="-1.090097"
                                 z3="1.028133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.745985"
                                 y3="-0.509261"
                                 z3="1.468965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.677562"
                                 y3="-1.867347"
                                 z3="1.027742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.070148"
                                 y3="-0.568344"
                                 z3="2.095278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.706775"
                                 y3="0.471123"
                                 z3="-0.197395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.788456"
                                 y3="-0.508117"
                                 z3="1.309964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.379223"
                                 y3="-1.905662"
                                 z3="-0.447726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 20 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.1171</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20O/c1-4-10(2)6-5-7-11(3)8-9-12/h6,8,12H,4-5,7,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,9,7,2,4,3,10,12,5,6,1/CRV:6.3,8.3,10.3,11.3/rA:32OCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s5;s6;s6;s7;s1s10;s3;s3;s2;s2;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.304924 0.000000 4.749898 1.565242 0.000000 6.693344 1.514598 2.551060 0.000000 7.322788 2.593371 3.625686 1.365779 0.000000 3.561457 2.575531 1.525641 3.911872 4.973263 0.000000 8.811002 3.967033 4.858931 2.509368 1.527622 6.305389 0.000000 6.912938 3.163430 4.199453 2.552685 1.519535 5.304288 2.576617 0.000000 4.245751 3.285562 2.573503 4.603596 5.837977 1.519120 7.096906 6.347573 0.000000 2.403271 3.490794 2.503098 4.808268 5.642599 1.364302 7.035079 5.650629 2.554967 0.000000 9.322084 4.953671 5.518518 3.604800 2.580982 6.989813 1.552144 3.171533 7.973190 7.542902 0.000000 1.484741 4.841206 3.949245 6.237756 7.070504 2.578620 8.497471 6.963972 3.155307 1.503869 9.019095 0.000000 5.650447 2.184747 1.110128 2.735761 3.939019 2.172035 4.918638 4.829627 2.732752 3.306855 5.575961 4.661274 0.000000 4.804746 2.180161 1.105673 2.791545 3.530660 2.173104 4.706998 3.927060 3.497156 2.617114 5.069823 4.112701 1.780848 0.000000 5.553317 1.109481 2.190554 2.151377 3.318636 2.780141 4.571226 3.965129 2.947493 3.875400 5.748036 5.044847 2.547641 3.090849 0.000000 4.746235 1.104210 2.181576 2.182326 2.779193 2.808067 4.292843 2.772460 3.698925 3.340963 5.203174 4.587311 3.087489 2.506002 1.774548 0.000000 7.420515 2.212450 2.903471 1.102943 2.111277 4.291507 2.659181 3.526185 4.747235 5.360505 3.766468 6.786308 2.642007 3.266821 2.520720 3.127316 0.000000 9.204237 4.098306 4.890309 2.587664 2.163776 6.364689 1.106870 3.509625 6.979696 7.258077 2.179667 8.731621 4.708116 4.885076 4.541168 4.672377 2.259239 0.000000 9.422586 4.613173 5.710824 3.234958 2.165331 7.086746 1.110809 2.817185 7.814710 7.805768 2.175006 9.225234 5.837849 5.629618 5.087321 4.804507 3.441952 1.779105 0.000000 7.088079 3.850955 4.566400 3.245106 2.179878 5.682424 2.908169 1.107567 6.888914 5.852958 2.921594 7.165827 5.198393 4.027776 4.793047 3.459020 4.147912 3.912649 3.267122 0.000000 5.932327 2.760087 3.805325 2.724113 2.196805 4.657046 3.535141 1.101768 5.712094 4.883490 4.203302 6.096590 4.626208 3.618365 3.526505 2.034432 3.815121 4.342547 3.798209 1.781717 0.000000 7.708867 3.996842 5.196922 3.309136 2.171441 6.256140 2.790955 1.108121 7.200067 6.616895 3.461845 7.870384 5.799118 5.010122 4.621425 3.564965 4.188549 3.780386 2.576059 1.776331 1.786900 0.000000 5.065872 3.878700 2.935635 4.985032 6.281994 2.172190 7.397088 6.976005 1.108391 3.209893 8.209578 3.790734 2.680479 3.805537 3.571971 4.494122 4.905443 7.141000 8.191561 7.466691 6.463670 7.868754 0.000000 3.816519 4.167813 3.529500 5.573439 6.754844 2.200622 8.077263 7.114665 1.102493 2.740879 8.960307 2.775207 3.805595 4.354852 3.780627 4.376306 5.793542 8.012922 8.750289 7.654384 6.366063 7.931935 1.785573 0.000000 4.900741 2.938016 2.755560 4.190189 5.457057 2.172696 6.678956 6.048024 1.106456 3.336616 7.729239 4.028536 2.864693 3.822300 2.262300 3.428983 4.284959 6.513203 7.292393 6.739694 5.450415 6.788871 1.775811 1.784540 0.000000 2.647028 3.608989 2.674567 4.731083 5.339451 2.122371 6.701540 5.175649 3.534571 1.099806 7.021872 2.188229 3.573485 2.332102 4.261119 3.314246 5.394298 7.049297 7.488197 5.193446 4.452087 6.175915 4.126457 3.829327 4.218635 0.000000 10.414494 5.917002 6.481323 4.492312 3.530829 7.979382 2.200683 4.178698 8.893307 8.588033 1.105692 10.074367 6.423480 6.069826 6.633093 6.234124 4.467028 2.499427 2.519169 3.952918 5.241074 4.299387 9.061294 9.909154 8.609846 8.087212 0.000000 9.227272 5.286964 5.894228 4.096253 2.882380 7.279570 2.212883 2.902347 8.381433 7.662280 1.105056 9.088180 6.136176 5.339079 6.154136 5.309897 4.502898 3.110585 2.532901 2.379302 3.944008 3.068841 8.725432 9.303461 8.177200 7.028954 1.783425 0.000000 8.936639 4.791589 5.041930 3.562768 2.840036 6.516778 2.201522 3.532639 7.554604 7.036044 1.105364 8.519542 5.018778 4.477445 5.666649 5.134818 3.646374 2.554459 3.101902 3.154890 4.419068 4.102771 7.695977 8.557986 7.442466 6.488101 1.790025 1.787734 0.000000 2.142085 5.086058 4.271747 6.546192 7.511511 2.759240 8.935605 7.527297 2.752100 2.175929 9.597997 1.108444 4.848305 4.683616 5.050427 4.941456 6.996258 9.073753 9.634795 7.858513 6.650801 8.391725 3.371066 2.036845 3.602640 3.113210 10.630057 9.748599 9.130784 0.000000 2.133308 5.632218 4.528945 6.938337 7.751867 3.256621 9.117734 7.670664 3.855566 2.150406 9.496977 1.113453 5.121807 4.527168 5.923717 5.451727 7.429566 9.334817 9.917074 7.748393 6.867637 8.631854 4.242453 3.507363 4.849180 2.563078 10.535641 9.567270 8.893549 1.799364 0.000000 0.991539 6.284010 5.682503 7.681160 8.310797 4.425427 9.797244 7.869409 4.964843 3.257776 10.281484 2.034699 6.536679 5.727026 6.492116 5.731437 8.392706 10.192018 10.406910 8.013488 6.879179 8.647212 5.717714 4.381954 5.665975 3.503421 11.375144 10.164516 9.876532 2.482732 2.321985 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6990356 0.2873157 0.2648486</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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 6328 NPrTT= 31188 LenC2= 5716 LenP2D= 18774.</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= 160 RedAO= T EigKep= 1.76D-03 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 157 157 157 157 157 MxSgAt= 32 MxSgA2= 32.</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">-505.287079792572</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.396477751945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109397959373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.626685979876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.230208227931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.631693130808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005007150932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.634757108366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003063977558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.634767492958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010384592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.634781026554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013533596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.634920017522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138990968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.634920144226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.634920200281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.634920243218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.634920257175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.634920257238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.634920257257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.634920257257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-505.634920257</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.036041780748e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.538440716928e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.479411670756e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=85137534.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97334 IEndB=       97334 NGot=   939524096 MDV=   856473123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473123 LenY=   856447082</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=  12880 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.21185319e-01 6.07306787e-01 6.65639841e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005674300 -0.033967062 -0.006706310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004719933 0.003464349 -0.006287084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010058311 -0.010186047 0.004658476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004058627 0.015221033 0.004518031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008279143 -0.016060757 -0.006414254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005255609 0.013976405 -0.002599657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003724947 0.012452317 -0.006024104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002081689 -0.004241808 0.001658833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000636477 0.004913489 0.001635849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009427993 -0.011006858 0.004336794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003577584 -0.003352925 0.006391152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007060766 0.013779778 0.001988740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003476229 0.006144401 0.004213070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002412003 -0.005784718 0.001207755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003471983 0.006383035 -0.001048084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002632371 -0.006509562 -0.002559106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003893242 0.008322704 0.002574557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002616992 0.006615094 -0.001024259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002818795 -0.005706160 -0.003836648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004153172 -0.007312391 0.003032919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006307588 0.002233326 -0.001016964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003398034 -0.004825279 -0.006884172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004740431 0.006557867 0.001162969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006104746 -0.001244570 -0.000760360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001340043 0.004341599 -0.007833073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001708090 -0.008812906 0.001840364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007222688 -0.000704886 0.003141192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002389182 -0.006182375 0.002685484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003302904 0.003529689 0.003289350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000381705 0.014664768 -0.003613573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004972836 0.010240068 0.011448264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015482992 -0.006941616 -0.003176150</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033967062</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007233577</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">-505.647510363295</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647566713576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056350281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647639218954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072505379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647637990579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001228376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647639646875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001656296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647639652103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647639663860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647639664820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647639664844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647639664826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-505.647639665</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.028673151158e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.516493186491e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.374569071972e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=85137534.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97334 IEndB=       97334 NGot=   939524096 MDV=   856473123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473123 LenY=   856447082</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=  12880 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="160">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="160">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="160">-18.750019 -9.940528 -9.906444 -9.898038 -9.890491 -9.889380 -9.889302 -9.887719 -9.885979 -9.883457 -9.880702 -9.879255 -0.912387 -0.741206 -0.726911 -0.683238 -0.652236 -0.639464 -0.611226 -0.583746 -0.553037 -0.522785 -0.463886 -0.454683 -0.441513 -0.419178 -0.415067 -0.394763 -0.386964 -0.373813 -0.363911 -0.357675 -0.353604 -0.340469 -0.335641 -0.321818 -0.317590 -0.313447 -0.309718 -0.297554 -0.286302 -0.280378 -0.273222 -0.263647 -0.215803 -0.203177 -0.189562 -0.018189 0.000127 0.059049 0.083957 0.088269 0.104427 0.109477 0.113033 0.119277 0.123048 0.130765 0.133726 0.137381 0.144871 0.149642 0.159000 0.164424 0.173227 0.177041 0.181712 0.184946 0.190408 0.191255 0.197872 0.203553 0.211656 0.218138 0.226840 0.231176 0.254202 0.257789 0.271104 0.275835 0.283122 0.286560 0.289612 0.295883 0.305614 0.323963 0.331290 0.336513 0.349765 0.364195 0.371011 0.379842 0.383025 0.391055 0.407226 0.415646 0.425201 0.440590 0.451442 0.465193 0.485683 0.493399 0.499767 0.505737 0.522622 0.525350 0.536493 0.583637 0.608012 0.611023 0.657749 0.670229 0.691302 0.714348 0.747194 0.778551 0.835263 0.869450 0.884704 0.910389 0.914379 0.929962 0.948984 0.969571 0.996204 1.010759 1.018305 1.038019 1.052035 1.056116 1.078964 1.085530 1.091285 1.111099 1.120760 1.131167 1.145828 1.178783 1.189440 1.223815 1.249958 1.273304 1.325152 1.342665 1.360147 1.405885 1.469038 1.630037 22.378235 22.449779 22.568024 22.582342 22.616000 22.631835 22.641615 22.674603 22.688176 22.746235 22.767474 41.476458</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="160">29.119498 15.959910 15.957335 15.957636 15.957334 15.957461 15.958051 15.955967 15.955265 15.956008 15.956109 15.957877 2.545258 1.416926 1.446620 1.429607 1.484482 1.455115 1.405966 1.453935 1.494380 1.417704 1.251865 1.243666 1.540130 0.992216 1.003620 0.972177 1.180173 1.058845 1.030365 1.079911 1.151422 1.126103 1.053904 1.143403 1.238393 1.217115 1.274836 1.363850 1.127378 1.254042 1.679931 1.621733 1.810019 1.543967 1.276148 1.500130 1.430523 1.381305 1.113957 1.058464 1.081033 1.150077 1.235312 1.144374 1.106279 1.052331 1.127608 0.988369 0.960686 1.022628 1.012953 1.119826 1.157829 1.096728 1.179137 1.137512 1.088266 1.308547 1.156313 1.282413 1.360065 1.119013 1.193450 1.444141 1.257025 1.147538 1.303407 1.416194 1.190833 1.512800 1.307065 1.643635 1.223175 1.885145 1.488577 1.490086 1.398561 1.467872 1.795527 2.159092 1.992494 1.966165 1.711239 1.756169 1.897604 2.249904 2.115854 1.930234 2.056652 1.805404 1.941408 2.154397 1.811233 2.045075 2.104872 2.481161 2.447933 2.555097 2.458930 2.058062 2.221557 2.126845 2.128107 2.493978 2.830019 3.090871 3.004114 3.062023 3.023699 3.099853 2.791530 2.817990 3.036754 2.925371 3.025780 2.737299 2.651605 2.556114 2.629859 2.773388 2.709040 2.662892 2.572156 2.636180 2.617356 2.559383 2.704607 2.660039 2.686240 2.698990 2.629836 2.862244 2.725863 2.875328 2.820835 4.593777 57.411104 57.408699 57.403746 57.401857 57.390356 57.382954 57.394854 57.392989 57.386033 57.396046 57.396200 105.853751</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.028673151158D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2767.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 07:52:52 2017</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.443837 -0.489611 -0.557357 -0.352193 0.433356 0.470446 -0.520634 -0.843087 -0.851072 -0.369773 -0.680490 -0.384612 0.215551 0.230860 0.220713 0.235623 0.223518 0.218579 0.206645 0.222059 0.244816 0.229962 0.224336 0.226818 0.236885 0.250810 0.217068 0.213570 0.226347 0.203805 0.199927 0.340972</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="42">-9.88938 -9.88930 -9.88772 -9.88598 -9.88346 -9.88070 -9.87926 -0.91239 -0.74121 -0.72691 -0.68324 -0.65224 -0.63946 -0.61123 -0.58375 -0.55304 -0.52278 -0.46389 -0.45468 -0.44151 -0.41918 -0.41507 -0.39476 -0.38696 -0.37381 -0.36391 -0.35767 -0.35360 -0.34047 -0.33564 -0.32182 -0.31759 -0.31345 -0.30972 -0.29755 -0.28630 -0.28038 -0.27322 -0.26365 -0.21580 -0.20318 -0.18956</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.01819 0.00013 0.05905 0.08396 0.08827 0.10443 0.10948 0.11303 0.11928 0.12305 0.13076 0.13373 0.13738 0.14487 0.14964 0.15900 0.16442 0.17323 0.17704 0.18171 0.18495 0.19041 0.19125 0.19787 0.20355 0.21166 0.21814 0.22684 0.23118 0.25420 0.25779 0.27110 0.27584 0.28312 0.28656 0.28961 0.29588 0.30561 0.32396 0.33129 0.33651 0.34976 0.36419 0.37101 0.37984 0.38303 0.39105 0.40723 0.41565 0.42520 0.44059 0.45144 0.46519 0.48568 0.49340 0.49977 0.50574 0.52262 0.52535 0.53649 0.58364 0.60801 0.61102 0.65775 0.67023 0.69130 0.71435 0.74719 0.77855 0.83526 0.86945 0.88470 0.91039 0.91438 0.92996 0.94898 0.96957 0.99620 1.01076 1.01830 1.03802 1.05203 1.05612 1.07896 1.08553 1.09129 1.11110 1.12076 1.13117 1.14583 1.17878 1.18944 1.22381 1.24996 1.27330 1.32515 1.34266 1.36015 1.40588 1.46904 1.63004 22.37824 22.44978 22.56802 22.58234 22.61600 22.63183 22.64161 22.67460 22.68818 22.74624 22.76747 41.47646</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="160">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="160">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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="160">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="160">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="160">1.13241 0.85945 0.94830 0.92207 1.06691 1.09700 1.25600 0.32373 0.36594 0.48265 1.17429 0.81417 0.72526 0.64989 0.86286 0.92972 0.87069 0.08873 0.21639 0.12506 1.17431 0.81415 0.72529 0.68479 0.85791 0.92657 0.87413 0.07053 0.25784 0.14803 1.17444 0.81405 0.74839 0.51634 0.88637 0.90796 0.78979 0.07083 0.16082 0.26446 1.17449 0.81406 0.75644 0.37844 0.89094 0.88258 0.76655 -0.09388 -0.16731 0.16160 1.17450 0.81401 0.75767 0.38034 0.88842 0.88356 0.76512 -0.10127 -0.12322 0.12040 1.17429 0.81423 0.72463 0.66502 0.87559 0.90652 0.87963 0.13136 0.19242 0.13868 1.17420 0.81430 0.72229 0.73557 0.92947 0.88485 0.91370 0.24785 0.18142 0.22231 1.17420 0.81429 0.72231 0.73596 0.92464 0.89040 0.91297 0.23365 0.19848 0.21227 1.17441 0.81407 0.75052 0.51321 0.87821 0.91094 0.80833 0.05126 0.13423 0.27072 1.17427 0.81439 0.72574 0.68165 0.91302 0.90437 0.87939 0.22468 0.20174 0.17209 1.17441 0.81421 0.74266 0.64978 0.92403 0.78661 0.87614 0.16733 0.11057 0.15533 0.51221 0.29278 0.51399 0.25531 0.51271 0.28920 0.51499 0.25970 0.51662 0.26911 0.51524 0.27222 0.51158 0.29062 0.50857 0.26281 0.51251 0.25654 0.50833 0.27315 0.50717 0.26550 0.51234 0.26507 0.50965 0.26302 0.51412 0.25114 0.51124 0.27307 0.51247 0.27026 0.51033 0.26663 0.51731 0.28692 0.51298 0.29231 0.49192 0.17055</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.454460 -0.457066 -0.533556 -0.333442 0.436085 0.440462 -0.502384 -0.825955 -0.819162 -0.305908 -0.691341 -0.401080 0.195007 0.230698 0.198096 0.225312 0.214279 0.212533 0.197802 0.228615 0.230947 0.218524 0.227327 0.222582 0.227329 0.234741 0.215692 0.217268 0.223045 0.195767 0.194718 0.337525</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">-3.41832164e-01 4.11367469e-01 3.45312373e-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">-0.8689 1.0456 0.8777</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6182</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.9139 -74.6349 -78.5961</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.5673 -2.4252 -1.2103</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.1344 -3.5866 -7.5478 -2.5673 -2.4252 -1.2103</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-112.5465 0.0788 -0.7222 -2.9234 -18.1373 7.4223 -2.2077 -3.1032 1.7433 9.1248</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3788.5004 -720.2762 -322.0674 293.6232 -47.5337 137.8480 -1.4786 -32.8171 -4.7397 -846.1759 -843.9032 -172.1248 -0.9975 -11.9371 41.9716</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">-505.6476397</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.941E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.386E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.2781787,-2.6665807,-5.611598,-1.9087091,-1.8030456,-0.8998232</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H20O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3418322 0.4113675 0.3453124</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="-4.42532823"
                        y3="-1.63555088"
                        z3="-0.46430636">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005482 -0.000024945 -0.000002115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000036688 0.000012342 0.000047023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003690 -0.000008399 -0.000044877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000015557 -0.000013088 -0.000018229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000034119 0.000031064 -0.000033200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005599 -0.000016724 0.000038249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000017392 -0.000013507 0.000032266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012486 -0.000016166 0.000008406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001588 0.000006964 -0.000020920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000019572 0.000018824 -0.000009279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002459 0.000013508 -0.000023310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012000 0.000021337 0.000013646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003882 -0.000000170 0.000004082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006601 -0.000000295 0.000008301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001330 -0.000000381 -0.000006306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002372 0.000003852 -0.000010494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007909 0.000002061 0.000002434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003339 0.000008582 -0.000007041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007544 0.000002287 -0.000007421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008483 -0.000002445 -0.000001856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003854 0.000001158 0.000006707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001874 0.000006560 -0.000004896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001698 -0.000004669 0.000006480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001422 0.000000022 0.000004719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005976 -0.000002641 0.000001316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002483 -0.000005687 0.000005036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002590 0.000002665 -0.000000545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002202 -0.000003541 -0.000000021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003711 0.000000142 -0.000003206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001043 -0.000005699 0.000007078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005097 -0.000010506 0.000006339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004185 -0.000002508 0.000001633</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.35386318"
                        y3="0.65777854"
                        z3="-0.66971409"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.52954575"
                        y3="0.86215941"
                        z3="0.6061386"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.83221518"
                        y3="0.73741542"
                        z3="-0.35011979"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.76635771"
                        y3="-0.25722851"
                        z3="-0.40854824"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.02322249"
                        y3="0.88152544"
                        z3="0.29608072"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.21599531"
                        y3="0.02674365"
                        z3="-0.01926716"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.47642833"
                        y3="-1.6805488"
                        z3="-0.85473859"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.54346241"
                        y3="2.16772436"
                        z3="-0.32260083"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.79002586"
                        y3="-0.2123798"
                        z3="0.5730368"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.70419085"
                        y3="-0.7785252"
                        z3="1.21457216"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.26364962"
                        y3="-0.39451829"
                        z3="0.33453957"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.22972691"
                        y3="1.81606017"
                        z3="1.08838901"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.29605206"
                        y3="0.05173072"
                        z3="1.32111954"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.09845614"
                        y3="1.443352"
                        z3="-1.41038231"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.08285308"
                        y3="-0.30878721"
                        z3="-1.12969722"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.17288967"
                        y3="1.72874599"
                        z3="-0.00706212"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.33649427"
                        y3="1.10770955"
                        z3="0.18604679"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.87974677"
                        y3="-0.21083373"
                        z3="-0.8776893"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.60777424"
                        y3="-2.39628633"
                        z3="-0.01976949"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.4531705"
                        y3="-1.80824368"
                        z3="-1.24272162"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.18357709"
                        y3="-1.98915721"
                        z3="-1.65012186"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.54912595"
                        y3="2.98508265"
                        z3="0.42601418"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.56565837"
                        y3="2.07375094"
                        z3="-0.72481452"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.88496829"
                        y3="2.49928656"
                        z3="-1.14764412"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.30828692"
                        y3="-1.09009749"
                        z3="1.02813316"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.74598534"
                        y3="-0.50926087"
                        z3="1.46896497"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.67756177"
                        y3="-1.86734715"
                        z3="1.02774235"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.0701477"
                        y3="-0.56834442"
                        z3="2.09527761"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.70677521"
                        y3="0.47112278"
                        z3="-0.19739496"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.78845612"
                        y3="-0.50811664"
                        z3="1.30996359"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.37922296"
                        y3="-1.90566196"
                        z3="-0.4477265"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.1171</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H20O/c1-4-10(2)6-5-7-11(3)8-9-12/h6,8,12H,4-5,7,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,9,7,2,4,3,10,12,5,6,1/CRV:6.3,8.3,10.3,11.3/rA:32OCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s5;s6;s6;s7;s1s10;s3;s3;s2;s2;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170581</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H20O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.42533"
                        y3="-1.63555"
                        z3="-0.46431"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.35386"
                        y3="0.65778"
                        z3="-0.66971"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.52955"
                        y3="0.86216"
                        z3="0.60614"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.83222"
                        y3="0.73742"
                        z3="-0.35012"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.76636"
                        y3="-0.25723"
                        z3="-0.40855"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.02322"
                        y3="0.88153"
                        z3="0.29608"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.2160"
                        y3="0.02674"
                        z3="-0.01927"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.47643"
                        y3="-1.68055"
                        z3="-0.85474"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.54346"
                        y3="2.16772"
                        z3="-0.3226"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.79003"
                        y3="-0.21238"
                        z3="0.57304"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.70419"
                        y3="-0.77853"
                        z3="1.21457"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.26365"
                        y3="-0.39452"
                        z3="0.33454"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.22973"
                        y3="1.81606"
                        z3="1.08839"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.29605"
                        y3="0.05173"
                        z3="1.32112"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.09846"
                        y3="1.44335"
                        z3="-1.41038"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.08285"
                        y3="-0.30879"
                        z3="-1.1297"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.17289"
                        y3="1.72875"
                        z3="-0.00706"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.33649"
                        y3="1.10771"
                        z3="0.18605"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.87975"
                        y3="-0.21083"
                        z3="-0.87769"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.60777"
                        y3="-2.39629"
                        z3="-0.01977"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.45317"
                        y3="-1.80824"
                        z3="-1.24272"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.18358"
                        y3="-1.98916"
                        z3="-1.65012"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.54913"
                        y3="2.98508"
                        z3="0.42601"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.56566"
                        y3="2.07375"
                        z3="-0.72482"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.88497"
                        y3="2.49929"
                        z3="-1.14764"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.30829"
                        y3="-1.0901"
                        z3="1.02813"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.74599"
                        y3="-0.50926"
                        z3="1.46897"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.67756"
                        y3="-1.86735"
                        z3="1.02774"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.07015"
                        y3="-0.56834"
                        z3="2.09528"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.70678"
                        y3="0.47112"
                        z3="-0.1974"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.78846"
                        y3="-0.50812"
                        z3="1.30996"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.37922"
                        y3="-1.90566"
                        z3="-0.44773"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
               </bondArray>
               <formula concise="C 11 H 20 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.1171</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H20O/c1-4-10(2)6-5-7-11(3)8-9-12/h6,8,12H,4-5,7,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,9,7,2,4,3,10,12,5,6,1/CRV:6.3,8.3,10.3,11.3/rA:32OCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s5;s6;s6;s7;s1s10;s3;s3;s2;s2;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7862.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=000170581-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170581</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000077 0.000023 0.037777 0.011344</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.528199e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">670.5213257060</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-4.425328"
                                 y3="-1.635551"
                                 z3="-0.464306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.353863"
                                 y3="0.657779"
                                 z3="-0.669714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.529546"
                                 y3="0.862159"
                                 z3="0.606139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.832215"
                                 y3="0.737415"
                                 z3="-0.35012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.766358"
                                 y3="-0.257229"
                                 z3="-0.408548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.023222"
                                 y3="0.881525"
                                 z3="0.296081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.215995"
                                 y3="0.026744"
                                 z3="-0.019267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.476428"
                                 y3="-1.680549"
                                 z3="-0.854739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.543462"
                                 y3="2.167724"
                                 z3="-0.322601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.790026"
                                 y3="-0.21238"
                                 z3="0.573037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.704191"
                                 y3="-0.778525"
                                 z3="1.214572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.26365"
                                 y3="-0.394518"
                                 z3="0.33454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.229727"
                                 y3="1.81606"
                                 z3="1.088389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.296052"
                                 y3="0.051731"
                                 z3="1.32112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.098456"
                                 y3="1.443352"
                                 z3="-1.410382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.082853"
                                 y3="-0.308787"
                                 z3="-1.129697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.17289"
                                 y3="1.728746"
                                 z3="-0.007062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.336494"
                                 y3="1.10771"
                                 z3="0.186047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.879747"
                                 y3="-0.210834"
                                 z3="-0.877689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.607774"
                                 y3="-2.396286"
                                 z3="-0.019769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.453171"
                                 y3="-1.808244"
                                 z3="-1.242722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.183577"
                                 y3="-1.989157"
                                 z3="-1.650122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.549126"
                                 y3="2.985083"
                                 z3="0.426014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.565658"
                                 y3="2.073751"
                                 z3="-0.724815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.884968"
                                 y3="2.499287"
                                 z3="-1.147644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.308287"
                                 y3="-1.090097"
                                 z3="1.028133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.745985"
                                 y3="-0.509261"
                                 z3="1.468965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.677562"
                                 y3="-1.867347"
                                 z3="1.027742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.070148"
                                 y3="-0.568344"
                                 z3="2.095278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.706775"
                                 y3="0.471123"
                                 z3="-0.197395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.788456"
                                 y3="-0.508117"
                                 z3="1.309964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.379223"
                                 y3="-1.905662"
                                 z3="-0.447726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 20 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.1171</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20O/c1-4-10(2)6-5-7-11(3)8-9-12/h6,8,12H,4-5,7,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,9,7,2,4,3,10,12,5,6,1/CRV:6.3,8.3,10.3,11.3/rA:32OCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s5;s6;s6;s7;s1s10;s3;s3;s2;s2;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.304924 0.000000 4.749897 1.565242 0.000000 6.693344 1.514598 2.551060 0.000000 7.322788 2.593372 3.625686 1.365780 0.000000 3.561457 2.575530 1.525641 3.911871 4.973262 0.000000 8.811002 3.967033 4.858931 2.509367 1.527622 6.305388 0.000000 6.912937 3.163431 4.199453 2.552685 1.519535 5.304287 2.576617 0.000000 4.245751 3.285561 2.573503 4.603595 5.837977 1.519120 7.096905 6.347572 0.000000 2.403270 3.490794 2.503098 4.808268 5.642599 1.364302 7.035079 5.650628 2.554967 0.000000 9.322084 4.953671 5.518518 3.604800 2.580981 6.989812 1.552144 3.171533 7.973190 7.542902 0.000000 1.484742 4.841207 3.949245 6.237756 7.070505 2.578620 8.497471 6.963972 3.155307 1.503869 9.019096 0.000000 5.650447 2.184747 1.110128 2.735761 3.939019 2.172034 4.918638 4.829627 2.732751 3.306855 5.575961 4.661274 0.000000 4.804746 2.180161 1.105672 2.791545 3.530660 2.173104 4.706998 3.927060 3.497156 2.617115 5.069823 4.112701 1.780848 0.000000 5.553317 1.109480 2.190554 2.151377 3.318636 2.780141 4.571226 3.965129 2.947493 3.875400 5.748036 5.044848 2.547640 3.090849 0.000000 4.746235 1.104210 2.181576 2.182326 2.779193 2.808066 4.292843 2.772460 3.698924 3.340963 5.203174 4.587312 3.087489 2.506002 1.774547 0.000000 7.420515 2.212450 2.903472 1.102944 2.111277 4.291507 2.659180 3.526185 4.747235 5.360506 3.766468 6.786309 2.642008 3.266821 2.520721 3.127316 0.000000 9.204236 4.098306 4.890309 2.587664 2.163777 6.364688 1.106870 3.509625 6.979695 7.258077 2.179667 8.731622 4.708116 4.885076 4.541168 4.672377 2.259239 0.000000 9.422586 4.613173 5.710824 3.234959 2.165331 7.086746 1.110810 2.817185 7.814710 7.805769 2.175006 9.225234 5.837849 5.629618 5.087321 4.804508 3.441952 1.779105 0.000000 7.088078 3.850955 4.566399 3.245105 2.179877 5.682423 2.908169 1.107568 6.888913 5.852957 2.921594 7.165827 5.198393 4.027776 4.793047 3.459020 4.147912 3.912649 3.267122 0.000000 5.932327 2.760088 3.805326 2.724113 2.196805 4.657046 3.535141 1.101768 5.712094 4.883491 4.203302 6.096591 4.626208 3.618366 3.526505 2.034433 3.815121 4.342548 3.798209 1.781717 0.000000 7.708867 3.996843 5.196922 3.309136 2.171440 6.256139 2.790955 1.108121 7.200066 6.616895 3.461845 7.870384 5.799117 5.010122 4.621425 3.564965 4.188548 3.780386 2.576059 1.776332 1.786899 0.000000 5.065872 3.878699 2.935635 4.985032 6.281994 2.172191 7.397088 6.976005 1.108392 3.209894 8.209578 3.790734 2.680479 3.805537 3.571971 4.494122 4.905443 7.141000 8.191562 7.466691 6.463671 7.868754 0.000000 3.816519 4.167812 3.529500 5.573439 6.754844 2.200623 8.077262 7.114665 1.102493 2.740879 8.960307 2.775208 3.805594 4.354852 3.780626 4.376305 5.793542 8.012922 8.750289 7.654383 6.366063 7.931935 1.785573 0.000000 4.900741 2.938015 2.755560 4.190189 5.457058 2.172696 6.678956 6.048024 1.106456 3.336617 7.729239 4.028536 2.864693 3.822300 2.262300 3.428983 4.284959 6.513203 7.292393 6.739693 5.450416 6.788870 1.775811 1.784540 0.000000 2.647028 3.608988 2.674566 4.731082 5.339452 2.122370 6.701540 5.175649 3.534570 1.099805 7.021872 2.188229 3.573484 2.332103 4.261119 3.314246 5.394298 7.049296 7.488197 5.193446 4.452088 6.175915 4.126456 3.829327 4.218635 0.000000 10.414493 5.917002 6.481323 4.492312 3.530829 7.979381 2.200683 4.178698 8.893306 8.588033 1.105691 10.074367 6.423480 6.069825 6.633093 6.234124 4.467028 2.499428 2.519169 3.952918 5.241074 4.299387 9.061294 9.909153 8.609846 8.087212 0.000000 9.227272 5.286964 5.894228 4.096253 2.882379 7.279569 2.212883 2.902347 8.381433 7.662281 1.105056 9.088181 6.136176 5.339079 6.154136 5.309897 4.502898 3.110585 2.532900 2.379302 3.944008 3.068841 8.725433 9.303461 8.177200 7.028955 1.783425 0.000000 8.936639 4.791590 5.041930 3.562769 2.840036 6.516777 2.201523 3.532640 7.554604 7.036044 1.105364 8.519542 5.018778 4.477445 5.666649 5.134818 3.646374 2.554459 3.101902 3.154890 4.419068 4.102772 7.695978 8.557986 7.442467 6.488101 1.790025 1.787734 0.000000 2.142085 5.086058 4.271747 6.546192 7.511511 2.759240 8.935604 7.527297 2.752100 2.175929 9.597997 1.108444 4.848304 4.683616 5.050427 4.941456 6.996258 9.073753 9.634795 7.858512 6.650801 8.391725 3.371066 2.036845 3.602640 3.113209 10.630056 9.748599 9.130784 0.000000 2.133308 5.632218 4.528945 6.938336 7.751867 3.256621 9.117734 7.670663 3.855566 2.150406 9.496977 1.113453 5.121807 4.527168 5.923717 5.451727 7.429566 9.334816 9.917074 7.748393 6.867637 8.631854 4.242454 3.507364 4.849181 2.563078 10.535641 9.567270 8.893549 1.799365 0.000000 0.991539 6.284010 5.682502 7.681160 8.310798 4.425427 9.797243 7.869408 4.964843 3.257776 10.281484 2.034699 6.536679 5.727026 6.492116 5.731437 8.392706 10.192018 10.406910 8.013487 6.879180 8.647212 5.717714 4.381954 5.665976 3.503420 11.375144 10.164517 9.876533 2.482732 2.321984 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H20O</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="-4.309843"
                                 y3="-1.885312"
                                 z3="-0.312678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.334331"
                                 y3="0.649155"
                                 z3="-0.700431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.537486"
                                 y3="0.858668"
                                 z3="0.582544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.81133"
                                 y3="0.820643"
                                 z3="-0.412207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.796765"
                                 y3="-0.124337"
                                 z3="-0.448027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.034976"
                                 y3="0.785532"
                                 z3="0.30014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.23521"
                                 y3="0.252371"
                                 z3="-0.097891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.576805"
                                 y3="-1.578308"
                                 z3="-0.830875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.634194"
                                 y3="2.015503"
                                 z3="-0.360039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.736821"
                                 y3="-0.335329"
                                 z3="0.635407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.786675"
                                 y3="-0.474062"
                                 z3="1.158029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.20221"
                                 y3="-0.605484"
                                 z3="0.432247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.281681"
                                 y3="1.846305"
                                 z3="1.020173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.248668"
                                 y3="0.092072"
                                 z3="1.325125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.024551"
                                 y3="1.388722"
                                 z3="-1.467257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.108344"
                                 y3="-0.348663"
                                 z3="-1.115846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.103586"
                                 y3="1.842054"
                                 z3="-0.115911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.300507"
                                 y3="1.345782"
                                 z3="0.061326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.89646"
                                 y3="0.015266"
                                 z3="-0.958372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.760516"
                                 y3="-2.250918"
                                 z3="0.029678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.555633"
                                 y3="-1.776303"
                                 z3="-1.194051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.28627"
                                 y3="-1.881362"
                                 z3="-1.626331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.671572"
                                 y3="2.861624"
                                 z3="0.354954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.656366"
                                 y3="1.850621"
                                 z3="-0.738812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.0084"
                                 y3="2.347342"
                                 z3="-1.210044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.200842"
                                 y3="-1.166559"
                                 z3="1.116402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.81648"
                                 y3="-0.13935"
                                 z3="1.381685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.81583"
                                 y3="-1.569542"
                                 z3="1.015827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.156938"
                                 y3="-0.261787"
                                 z3="2.041319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.700263"
                                 y3="0.212582"
                                 z3="-0.12575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.703809"
                                 y3="-0.706514"
                                 z3="1.42117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.247336"
                                 y3="-2.204988"
                                 z3="-0.267251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 20 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.1171</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20O/c1-4-10(2)6-5-7-11(3)8-9-12/h6,8,12H,4-5,7,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,9,7,2,4,3,10,12,5,6,1/CRV:6.3,8.3,10.3,11.3/rA:32OCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s5;s6;s6;s7;s1s10;s3;s3;s2;s2;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6990356 0.2873157 0.2648486</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= 6328 NPrTT= 31188 LenC2= 5716 LenP2D= 18774.</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= 160 RedAO= T EigKep= 1.76D-03 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 157 157 157 157 157 MxSgAt= 32 MxSgA2= 32.</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">-505.322682034528</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.419685579070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097003544542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.635912939494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216227360424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.642735174210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006822234716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647451918257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004716744048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647549777592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097859334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647575564087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025786495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647668857113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093293026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647668163157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000693956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647669161536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000998380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647669161704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647669170565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647669171345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647669171428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-505.647669171438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-505.647669171</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.028672061454e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.516493075736e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.374568747134e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=85137806.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97606 IEndB=       97606 NGot=   939524096 MDV=   856472851</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856472851 LenY=   856446810</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=  12880 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523612 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=85049491.</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= 12880 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 5.36D-15 1.01D-09 XBig12= 1.84D+02 7.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 5.36D-15 1.01D-09 XBig12= 4.94D+01 1.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 5.36D-15 1.01D-09 XBig12= 7.56D-02 3.42D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 5.36D-15 1.01D-09 XBig12= 1.42D-05 3.27D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 5.36D-15 1.01D-09 XBig12= 3.78D-10 1.85D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.36D-15 1.01D-09 XBig12= 1.19D-14 1.31D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 424 with 99 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 129.27 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">169.304 1.683 125.884 0.261 -2.245 92.616</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">234.039 1.575 227.845 -4.248 -6.762 148.283</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">PT1235.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 07:58:15 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.75002 -9.94053 -9.90645 -9.89804 -9.89050 -9.88938 -9.88930 -9.88772 -9.88598 -9.88346 -9.88070 -9.87926 -0.91239 -0.74121 -0.72691 -0.68324 -0.65224 -0.63946 -0.61123 -0.58375 -0.55304 -0.52279 -0.46389 -0.45468 -0.44151 -0.41918 -0.41507 -0.39476 -0.38697 -0.37381 -0.36391 -0.35767 -0.35360 -0.34047 -0.33564 -0.32182 -0.31759 -0.31345 -0.30972 -0.29755 -0.28630 -0.28038 -0.27322 -0.26365 -0.21580 -0.20318 -0.18956</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.01819 0.00013 0.05905 0.08396 0.08827 0.10442 0.10948 0.11304 0.11928 0.12305 0.13076 0.13373 0.13738 0.14488 0.14964 0.15900 0.16442 0.17323 0.17704 0.18171 0.18495 0.19041 0.19125 0.19787 0.20355 0.21166 0.21814 0.22684 0.23118 0.25420 0.25779 0.27111 0.27584 0.28312 0.28657 0.28961 0.29588 0.30562 0.32396 0.33129 0.33652 0.34976 0.36420 0.37101 0.37985 0.38303 0.39105 0.40722 0.41564 0.42520 0.44059 0.45144 0.46518 0.48569 0.49338 0.49976 0.50574 0.52263 0.52536 0.53650 0.58363 0.60801 0.61101 0.65775 0.67023 0.69131 0.71435 0.74722 0.77856 0.83526 0.86944 0.88471 0.91039 0.91438 0.92996 0.94898 0.96957 0.99620 1.01076 1.01830 1.03802 1.05204 1.05612 1.07896 1.08553 1.09128 1.11110 1.12076 1.13117 1.14583 1.17878 1.18944 1.22381 1.24996 1.27331 1.32516 1.34266 1.36016 1.40589 1.46904 1.63004 22.37823 22.44978 22.56802 22.58234 22.61600 22.63184 22.64161 22.67461 22.68817 22.74623 22.76747 41.47646</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.454468 -0.457077 -0.533703 -0.333416 0.436051 0.440433 -0.502355 -0.825940 -0.819149 -0.305890 -0.691355 -0.401034 0.195053 0.230736 0.198116 0.225333 0.214290 0.212538 0.197808 0.228599 0.230941 0.218508 0.227328 0.222583 0.227338 0.234735 0.215690 0.217273 0.223046 0.195756 0.194705 0.337525</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.116943 -0.033627 -0.107915 -0.119126 0.436051 0.440433 -0.092009 -0.147892 -0.141900 -0.071154 -0.035346 -0.010572</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">-3.57830221e-01 4.06540861e-01 3.34767300e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.69304227e+02 1.68308763e+00 1.25884476e+02 2.60763105e-01 -2.24484986e+00 9.26163145e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.1407 -0.0004 0.0003 0.0004 3.2266 9.0033 22.8596 28.9389 39.2420</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">22.6042 28.7667 39.1795 48.5156 56.0902 90.8033 115.4144 128.0922 151.2803 200.7247 225.5312 238.3138 243.2775 280.7084 305.3593 342.1872 376.8982 398.6253 446.6672 486.7927 500.6050 541.5479 585.8547 739.0716 779.4157 791.4860 804.3769 855.8664 877.2448 932.0107 938.6816 962.8713 967.2462 995.0323 1004.9571 1020.8420 1026.4183 1037.9350 1060.6018 1077.3228 1093.4104 1125.9077 1148.1862 1181.4254 1201.7671 1226.7151 1244.9324 1251.9334 1254.4659 1271.2149 1313.4043 1317.2890 1348.2698 1365.6257 1384.5313 1395.7536 1397.2940 1403.8900 1455.6282 1459.5935 1463.3069 1467.8694 1468.8413 1473.8289 1479.0690 1480.5255 1482.9302 1487.3386 1685.2746 1695.1721 2927.0438 2957.4176 2964.1334 2966.0242 2969.5320 2972.1474 2979.2133 2997.3293 3024.4459 3034.2311 3034.8585 3041.7491 3052.4026 3068.4176 3074.2871 3080.8059 3088.5544 3094.1846 3103.7425 3547.5008</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">3.3653 3.3242 3.0972 2.8398 2.6679 1.9779 1.2311 1.3760 1.6920 2.3814 1.2727 2.7883 1.2060 2.1900 2.2644 3.3466 2.4852 2.1426 3.3368 2.7707 2.4632 2.2878 2.4616 1.8892 1.1987 1.6174 2.5084 1.4978 1.5523 1.7843 3.9941 1.8895 1.6331 2.7202 1.7025 1.6212 1.7092 1.6656 1.8502 1.9412 1.8456 1.9355 1.3815 1.1909 1.4636 1.8909 1.3646 1.2230 1.4222 1.1414 1.3956 1.5822 1.3525 1.3321 1.2260 1.2948 1.3067 1.4027 1.0751 1.0715 1.0795 1.0738 1.0548 1.0735 1.0693 1.0769 1.0713 1.0593 6.7973 6.8482 1.0621 1.0622 1.0586 1.0401 1.0423 1.0655 1.0353 1.0976 1.0976 1.0962 1.0928 1.0947 1.0938 1.0949 1.0993 1.1005 1.0967 1.0954 1.0897 1.0664</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0010 0.0016 0.0028 0.0039 0.0049 0.0096 0.0097 0.0133 0.0228 0.0565 0.0381 0.0933 0.0421 0.1017 0.1244 0.2309 0.2080 0.2006 0.3922 0.3868 0.3637 0.3953 0.4978 0.6080 0.4290 0.5970 0.9563 0.6464 0.7039 0.9132 2.0735 1.0321 0.9002 1.5868 1.0130 0.9954 1.0609 1.0572 1.2263 1.3274 1.3000 1.4456 1.0730 0.9793 1.2454 1.6765 1.2461 1.1293 1.3187 1.0867 1.4184 1.6176 1.4486 1.4637 1.3847 1.4861 1.5032 1.6289 1.3421 1.3450 1.3619 1.3632 1.3408 1.3739 1.3782 1.3908 1.3880 1.3807 11.3743 11.5946 5.3613 5.4737 5.4802 5.3908 5.4150 5.5454 5.4140 5.8096 5.9154 5.9460 5.9301 5.9674 6.0046 6.0740 6.1215 6.1543 6.1636 6.1790 6.1848 7.9069</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">1.1618 0.5355 0.7277 1.7400 2.9169 1.2040 2.1229 0.5627 2.0089 2.3478 1.6568 5.2396 130.1464 18.1143 0.3894 1.2468 2.2150 1.5636 10.1614 2.4411 17.6876 6.1334 7.9161 1.4745 5.7183 1.3370 7.6708 26.3878 0.8155 0.9865 92.8187 8.3971 2.1936 6.8113 5.9598 1.9076 0.8471 7.9341 16.1197 10.1719 17.0901 8.9867 2.9262 13.0299 28.5880 0.6141 15.7240 5.9003 12.8963 0.3587 1.8215 1.8012 0.5985 2.9765 10.4986 21.3881 27.8440 7.5388 1.4900 1.3235 4.5478 0.0468 20.9236 2.9586 17.6605 7.2262 35.1826 5.2812 2.8744 19.7093 78.7651 45.1699 16.9034 34.7468 35.9977 48.7475 37.5763 56.3581 14.5669 18.7473 18.7839 24.5020 12.0735 42.9354 66.0693 59.7033 32.6642 33.5708 25.6183 6.1405</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8640">0.03 -0.12 0.19 0.03 0.11 0.00 -0.02 0.05 -0.02 0.02 0.05 0.08 0.01 0.04 0.00 -0.01 0.02 -0.06 0.00 -0.02 0.10 0.00 0.09 -0.19 -0.01 -0.03 -0.14 0.00 0.03 -0.01 -0.06 -0.18 0.04 0.00 0.00 -0.01 -0.05 0.05 0.01 -0.02 0.04 -0.03 0.08 0.16 0.03 0.03 0.14 -0.07 0.03 0.01 0.21 0.01 -0.04 0.23 0.03 0.07 0.10 -0.02 -0.02 -0.27 0.01 0.15 -0.24 0.02 0.19 -0.21 -0.02 0.02 -0.19 -0.01 -0.05 -0.13 -0.02 -0.07 -0.16 -0.01 0.07 0.06 -0.06 -0.23 0.11 -0.07 -0.16 -0.09 -0.09 -0.27 0.04 0.02 -0.09 -0.16 -0.03 0.16 -0.01 0.02 -0.10 0.20 0.16 -0.05 -0.04 0.00 0.16 -0.07 0.04 0.08 -0.03 0.01 0.08 -0.08 -0.06 -0.01 -0.01 0.03 0.03 0.01 -0.04 -0.11 -0.02 -0.19 -0.02 0.09 -0.04 0.02 0.06 0.09 -0.01 0.00 -0.13 -0.05 0.05 0.10 -0.09 0.03 0.02 0.07 0.00 0.09 0.06 -0.07 0.01 0.23 0.00 -0.04 0.20 -0.14 0.09 0.07 -0.15 0.07 -0.10 -0.12 -0.04 -0.25 0.01 -0.29 0.03 0.15 -0.19 0.05 0.07 -0.18 -0.15 0.14 -0.01 0.02 0.06 -0.06 0.00 0.13 -0.10 0.03 0.02 0.15 0.00 -0.03 -0.10 -0.13 0.04 -0.24 -0.06 0.16 -0.12 0.10 0.02 0.04 -0.08 0.09 0.14 -0.17 0.03 0.18 -0.11 -0.03 0.16 -0.02 -0.08 -0.05 -0.05 0.10 -0.06 0.16 0.06 -0.04 -0.04 0.08 -0.03 -0.02 0.05 -0.05 0.08 0.02 -0.02 0.01 -0.02 -0.02 -0.03 0.06 -0.07 0.01 -0.09 -0.01 0.06 0.05 0.13 -0.10 -0.15 0.02 -0.04 -0.03 -0.08 0.23 -0.10 -0.07 0.28 0.19 -0.03 -0.16 -0.01 -0.06 -0.11 0.25 -0.05 -0.03 0.07 -0.06 -0.01 0.08 -0.08 0.13 -0.10 -0.01 -0.02 0.06 -0.02 -0.04 0.07 -0.02 -0.03 0.06 -0.15 0.05 -0.14 -0.05 -0.06 -0.13 -0.04 -0.02 -0.07 0.02 0.12 0.12 0.12 -0.06 -0.19 0.19 -0.08 -0.28 0.18 -0.24 -0.07 -0.01 -0.05 -0.03 -0.02 -0.11 -0.06 0.18 -0.10 -0.13 -0.06 -0.11 0.11 0.01 0.07 -0.01 0.00 -0.05 0.00 0.01 0.06 -0.01 -0.01 0.03 0.05 0.00 -0.01 -0.03 0.01 0.02 -0.01 -0.06 0.00 0.18 0.03 0.06 0.08 -0.02 -0.02 -0.12 0.12 -0.06 -0.11 -0.03 0.03 -0.14 0.01 -0.10 0.10 -0.01 -0.13 -0.07 0.01 0.12 0.05 0.02 0.10 -0.10 0.03 0.07 -0.08 0.00 0.01 0.06 -0.05 0.09 -0.08 -0.20 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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="32">15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">168.15142</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1062.21505 6281.38788 6814.23702</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99992 -0.01215 0.0038 0.0122 0.99984 -0.01321 -0.00364 0.01325 0.99991</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.69904 0.28732 0.26485</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">740061.6</scalar>
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               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.281875</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.297991</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.298936</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.235773</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-505.365795</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-505.349678</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-505.348734</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-505.411896</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">186.992</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">56.794</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">132.936</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.267</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.186</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">185.215</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">50.833</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">59.483</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.391</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.913</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.300</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.877</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.590</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.956</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.643</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.937</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.176</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.925</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.974</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.901</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.656</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.839</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.782</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.815</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.779</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.709</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.664</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.473</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.696685</scalar>
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                  </module>
               </property>
               <property>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.2491 -3.9173 -7.3318 -1.8614 -2.5727 -1.4529</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000019629 0.000001135 -0.000003879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000006586 0.000004878 -0.000037532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000023871 0.000007700 -0.000010014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000013653 -0.000006755 -0.000005034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000016108 0.000013616 -0.000025398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000032940 -0.000011523 0.000035889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000001422 -0.000016714 0.000007287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000006683 0.000005720 0.000010215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000004167 -0.000012580 0.000013583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000023604 0.000038590 -0.000005423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000021224 -0.000029882 0.000003392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000011442 -0.000006783 -0.000006372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000012571 0.000010385 -0.000023765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000004478 -0.000016525 -0.000004509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000014032 -0.000003319 -0.000036042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000014476 -0.000023579 0.000032460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000011386 -0.000000761 0.000008346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000001283 0.000002909 -0.000000665</array>
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                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.353863"
                        y3="0.657779"
                        z3="-0.669714"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.529546"
                        y3="0.862159"
                        z3="0.606139"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.832215"
                        y3="0.737415"
                        z3="-0.35012"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.766358"
                        y3="-0.257229"
                        z3="-0.408548"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.023222"
                        y3="0.881525"
                        z3="0.296081"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.215995"
                        y3="0.026744"
                        z3="-0.019267"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.476428"
                        y3="-1.680549"
                        z3="-0.854739"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.543462"
                        y3="2.167724"
                        z3="-0.322601"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.790026"
                        y3="-0.21238"
                        z3="0.573037"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.704191"
                        y3="-0.778525"
                        z3="1.214572"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.26365"
                        y3="-0.394518"
                        z3="0.33454"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.229727"
                        y3="1.81606"
                        z3="1.088389"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.296052"
                        y3="0.051731"
                        z3="1.32112"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.098456"
                        y3="1.443352"
                        z3="-1.410382"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.082853"
                        y3="-0.308787"
                        z3="-1.129697"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.17289"
                        y3="1.728746"
                        z3="-0.007062"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.336494"
                        y3="1.10771"
                        z3="0.186047"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.879747"
                        y3="-0.210834"
                        z3="-0.877689"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.607774"
                        y3="-2.396286"
                        z3="-0.019769"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.453171"
                        y3="-1.808244"
                        z3="-1.242722"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.183577"
                        y3="-1.989157"
                        z3="-1.650122"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.549126"
                        y3="2.985083"
                        z3="0.426014"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.565658"
                        y3="2.073751"
                        z3="-0.724815"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.884968"
                        y3="2.499287"
                        z3="-1.147644"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.308287"
                        y3="-1.090097"
                        z3="1.028133"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.745985"
                        y3="-0.509261"
                        z3="1.468965"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.677562"
                        y3="-1.867347"
                        z3="1.027742"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.070148"
                        y3="-0.568344"
                        z3="2.095278"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.706775"
                        y3="0.471123"
                        z3="-0.197395"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.788456"
                        y3="-0.508117"
                        z3="1.309964"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.379223"
                        y3="-1.905662"
                        z3="-0.447726"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.1171</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H20O/c1-4-10(2)6-5-7-11(3)8-9-12/h6,8,12H,4-5,7,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,9,7,2,4,3,10,12,5,6,1/CRV:6.3,8.3,10.3,11.3/rA:32OCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s5;s6;s6;s7;s1s10;s3;s3;s2;s2;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
