<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278215</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.72497"
                        y3="0.50202"
                        z3="-0.53412"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.9309"
                        y3="-2.1101"
                        z3="-0.05547"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.5952"
                        y3="1.12804"
                        z3="1.4608"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.90071"
                        y3="-0.53814"
                        z3="-0.12427"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.66663"
                        y3="0.24386"
                        z3="-0.70726"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.8973"
                        y3="1.77228"
                        z3="-0.6184"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.22828"
                        y3="-0.03327"
                        z3="1.30461"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.59774"
                        y3="-2.06106"
                        z3="-0.07481"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.58997"
                        y3="-0.11386"
                        z3="0.13805"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.24311"
                        y3="2.24573"
                        z3="0.79705"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.44439"
                        y3="1.48315"
                        z3="1.36586"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.39278"
                        y3="-0.13356"
                        z3="-2.17153"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.1377"
                        y3="-0.34485"
                        z3="-1.02191"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.32338"
                        y3="-2.42553"
                        z3="0.68591"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.86211"
                        y3="-1.61736"
                        z3="0.2069"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.71606"
                        y3="1.04683"
                        z3="0.2609"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.83717"
                        y3="1.48688"
                        z3="-0.61101"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.70676"
                        y3="2.05978"
                        z3="-1.31618"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.01205"
                        y3="2.29485"
                        z3="-0.97606"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.41661"
                        y3="-0.31663"
                        z3="2.00138"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.13178"
                        y3="-0.55015"
                        z3="1.67955"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.52488"
                        y3="-2.45048"
                        z3="-1.11113"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.45694"
                        y3="-2.59261"
                        z3="0.37831"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.51332"
                        y3="0.3016"
                        z3="1.17591"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.45522"
                        y3="3.33163"
                        z3="0.78569"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.36526"
                        y3="2.12104"
                        z3="1.46399"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.62389"
                        y3="1.79124"
                        z3="2.41368"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.36166"
                        y3="1.75679"
                        z3="0.80934"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.56069"
                        y3="0.29929"
                        z3="-2.50923"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.30998"
                        y3="-1.21717"
                        z3="-2.30897"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.17451"
                        y3="0.23017"
                        z3="-2.84428"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.99634"
                        y3="-0.77505"
                        z3="-2.01852"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.02459"
                        y3="-0.81627"
                        z3="-0.58559"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.37025"
                        y3="0.71832"
                        z3="-1.15543"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.10688"
                        y3="-3.50881"
                        z3="0.57335"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.45346"
                        y3="-2.26798"
                        z3="1.77671"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.55425"
                        y3="1.52331"
                        z3="-1.67506"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.68176"
                        y3="0.78075"
                        z3="-0.52761"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.20698"
                        y3="2.47894"
                        z3="-0.31196"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <formula concise="C14H22O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</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/C14H22O3/c1-10(15)17-12-11(16)6-9-13(2)7-4-5-8-14(12,13)3/h12H,4-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,12,11,10,14,7,6,8,16,15,9,4,5,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:39OO1O1CCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s5;s6;s7s10;s5;s4;s8;s2s9s14;s1s3;s16;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14828.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=000278215.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278215</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">9 16 15 16 5 7 8 13 6 9 12 10 18 19 11 20 21 14 22 23 15 24 11 25 26 27 28 29 30 31 32 33 34 15 35 36 17 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4558 1.3824 1.2058 1.2087 1.573 1.5504 1.5535 1.5405 1.5483 1.5561 1.5367 1.5321 1.1067 1.1081 1.533 1.1066 1.1064 1.5282 1.1095 1.1073 1.5295 1.1206 1.5324 1.1065 1.1095 1.1068 1.1072 1.1002 1.0954 1.0936 1.0947 1.0951 1.0965 1.5126 1.1104 1.1098 1.4869 1.1016 1.104 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">9 5 5 5 7 7 8 4 4 4 6 6 9 5 5 5 10 10 18 4 4 4 11 11 20 4 4 4 14 14 22 1 1 1 5 5 15 6 6 6 11 11 25 7 7 7 10 10 27 5 5 5 29 29 30 4 4 4 32 32 33 8 8 8 15 15 35 2 2 9 1 1 3 16 16 16 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">16 7 8 13 8 13 13 6 9 12 9 12 12 10 18 19 18 19 19 11 20 21 20 21 21 14 22 23 22 23 23 5 15 24 15 24 24 11 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 9 14 14 3 17 17 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">117.3959 110.2078 110.251 110.5867 109.3335 109.0559 107.3462 110.6465 108.537 111.7684 108.4247 108.8863 108.4961 113.0614 109.222 108.9502 109.703 109.7364 105.9148 112.875 109.9948 109.4339 109.3624 109.4798 105.4244 114.3469 109.0957 109.4073 109.0555 109.2 105.3486 106.3503 107.3335 108.913 113.21 111.2633 109.5689 111.4752 109.6979 110.0016 109.9941 109.9505 105.5534 111.5264 109.6356 109.9483 109.8783 109.8699 105.8236 110.5036 112.084 112.153 106.569 107.4462 107.8099 112.1777 111.3543 111.2792 107.347 107.3126 107.108 111.6225 110.1686 110.957 109.653 109.1036 105.1281 123.3407 123.0428 113.5794 121.7145 108.6613 129.6162 112.4912 110.0737 111.1577 106.8926 108.6062 107.4011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">16 16 16 9 9 7 7 7 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 7 7 7 13 13 13 5 5 5 7 7 7 8 8 8 4 4 4 9 9 9 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 9 9 9 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 5 5 24 24 6 6 6 25 25 25 26 26 26 8 8 35 35 36 36 1 1 1 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">9 9 9 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">5 15 24 3 17 6 9 12 6 9 12 6 9 12 11 20 21 11 20 21 11 20 21 14 22 23 14 22 23 14 22 23 32 33 34 32 33 34 32 33 34 10 18 19 10 18 19 10 18 19 1 15 24 1 15 24 1 15 24 29 30 31 29 30 31 29 30 31 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 15 35 36 15 35 36 15 35 36 2 14 2 14 2 14 7 27 28 7 27 28 7 27 28 2 9 2 9 2 9 37 38 39 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">141.983 -96.5628 21.9813 -6.9167 174.0183 -53.0714 65.7825 -174.6009 -173.857 -55.003 64.6136 67.5853 -173.5607 -53.9442 54.6191 -67.8226 176.8046 175.9528 53.5112 -61.8616 -66.9519 170.6065 55.2337 54.7055 -67.6977 177.5344 -66.602 170.9947 56.2268 175.2288 52.8255 -61.9424 64.2878 -175.3748 -55.9527 -174.3715 -54.0342 65.3879 -56.0225 64.3148 -176.2631 54.1724 -68.2736 176.4646 -64.7496 172.8044 57.5425 177.3863 54.9403 -60.3215 173.3193 55.6975 -68.215 -66.4361 175.9422 52.0297 51.6764 -65.9454 170.1421 -171.0755 -52.3712 69.0666 66.3841 -174.9116 -53.4739 -51.4348 67.2695 -171.2928 -54.552 -176.6329 67.6836 67.6252 -54.4556 -170.1392 -176.4037 61.5155 -54.1681 -55.2696 -177.1952 66.8613 67.5254 -54.4003 -170.3438 -177.4294 60.645 -55.2985 -51.0091 -173.0826 70.9156 71.4161 -50.6574 -166.6592 -173.9502 63.9763 -52.0255 11.1616 -170.9972 128.2076 -53.9512 -106.9579 70.8833 54.0056 175.7909 -68.1704 175.9154 -62.2993 53.7393 -68.2593 53.526 169.5646 -132.5877 49.5637 -10.2179 171.9336 104.4251 -73.4234 14.1084 -104.9788 136.1497 -164.859 76.0537 -42.8177</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">234</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 10149 LenP2D= 33914.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 214 RedAO= T EigKep= 1.12D-03 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 234</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="111">0.00058 0.00228 0.00251 0.00293 0.00464 0.00492 0.00550 0.00769 0.00883 0.01402 0.01847 0.02265 0.02336 0.02646 0.03597 0.03855 0.04053 0.04089 0.04337 0.04447 0.04647 0.04728 0.04761 0.04795 0.05088 0.05217 0.05273 0.05370 0.05514 0.05551 0.05605 0.05638 0.05723 0.05842 0.06019 0.06874 0.07308 0.07458 0.07605 0.08040 0.08100 0.08145 0.08179 0.08549 0.08602 0.08698 0.08751 0.09096 0.09439 0.10956 0.11819 0.12138 0.13221 0.14984 0.15504 0.15685 0.15839 0.15991 0.16001 0.16006 0.16020 0.16037 0.16177 0.16655 0.17032 0.18954 0.19984 0.21574 0.23449 0.25009 0.25185 0.25626 0.26430 0.26586 0.26895 0.27227 0.28258 0.28586 0.28636 0.28800 0.29141 0.29605 0.30061 0.30922 0.32135 0.32536 0.32605 0.32654 0.32693 0.32866 0.32889 0.32924 0.32944 0.32970 0.32979 0.32993 0.33088 0.33219 0.33500 0.33630 0.33758 0.33899 0.34132 0.34225 0.34310 0.34355 0.34818 0.35457 0.45026 0.79400 0.99922</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.67347288D-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">0.00058338 0.00000050</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000053 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="241">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="241">2.78933 2.65592 2.37245 2.36326 3.01083 2.95977 2.95164 2.93904 2.95125 2.96532 2.93416 2.92053 2.09410 2.08997 2.92339 2.09491 2.09525 2.93576 2.09175 2.09350 2.90459 2.09310 2.92149 2.09214 2.09553 2.09233 2.09377 2.08477 2.08831 2.08564 2.08621 2.09113 2.08462 2.87378 2.08519 2.09591 2.85279 2.08199 2.08843 2.07871 2.02356 1.92566 1.93445 1.93774 1.90901 1.89306 1.86235 1.92951 1.89021 1.96167 1.89450 1.89308 1.89351 1.99508 1.88890 1.89060 1.90370 1.92363 1.85663 1.98742 1.92733 1.88622 1.89173 1.91685 1.84939 2.00523 1.90817 1.89499 1.89276 1.90076 1.85625 1.89231 1.92035 1.88585 1.96713 1.93072 1.86600 1.94465 1.90923 1.92293 1.92256 1.91146 1.85074 1.94116 1.91145 1.91863 1.92257 1.91051 1.85771 1.91510 1.96596 1.93474 1.87348 1.88459 1.88720 1.94726 1.91317 1.96652 1.87521 1.88182 1.87624 1.93814 1.94243 1.91662 1.90121 1.88691 1.87665 2.14810 2.16208 1.97300 2.14522 1.92574 2.21222 1.93838 1.89669 1.91902 1.87972 1.93025 1.89865 2.74286 -1.38178 0.64963 -0.15104 2.98780 -0.89000 1.18351 -3.00807 -3.00722 -0.93371 1.15789 1.20933 -3.00034 -0.90874 0.93835 -1.19450 3.07315 3.07063 0.93778 -1.07776 -1.18763 2.96271 0.94717 0.91113 -1.22114 3.04377 -1.21586 2.93505 0.91677 3.02293 0.89066 -1.12762 1.15235 -3.05589 -0.96740 -3.01227 -0.93733 1.15116 -0.95736 1.11759 -3.07711 0.92222 -1.20278 3.07423 -1.14868 3.00950 1.00332 3.08040 0.95540 -1.05079 3.12447 0.99427 -1.09374 -1.06317 3.08981 1.00180 0.99067 -1.13954 3.05563 -3.03162 -0.94566 1.17156 1.11280 -3.08443 -0.96721 -0.94194 1.14402 -3.02195 -0.94441 -3.07435 1.18089 1.17245 -0.95749 -2.98544 -3.07848 1.07476 -0.95318 -0.96094 -3.09010 1.15788 1.19140 -0.93776 -2.97297 -3.07880 1.07523 -0.95998 -0.87678 -2.99803 1.20921 1.26380 -0.85745 -2.93339 -3.00629 1.15564 -0.92030 0.02412 -3.11774 2.13843 -1.00343 -2.01970 1.12163 0.93165 3.05434 -1.19191 3.05386 -1.10663 0.93031 -1.20028 0.92241 2.95934 -2.24076 0.90110 -0.09556 3.04630 1.93877 -1.20256 0.64356 -1.42110 2.78574 -2.50091 1.71761 -0.35873</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000068 0.000007 0.004282 0.000583</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.263322e-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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">9 16 15 16 5 7 8 13 6 9 12 10 18 19 11 20 21 14 22 23 15 24 11 25 26 27 28 29 30 31 32 33 34 15 35 36 17 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.476 1.4055 1.2554 1.2506 1.5933 1.5662 1.5619 1.5553 1.5617 1.5692 1.5527 1.5455 1.1081 1.106 1.547 1.1086 1.1088 1.5535 1.1069 1.1078 1.537 1.1076 1.546 1.1071 1.1089 1.1072 1.108 1.1032 1.1051 1.1037 1.104 1.1066 1.1031 1.5207 1.1034 1.1091 1.5096 1.1017 1.1051 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">9 5 5 5 7 7 8 4 4 4 6 6 9 5 5 5 10 10 18 4 4 4 11 11 20 4 4 4 14 14 22 1 1 1 5 5 15 6 6 6 11 11 25 7 7 7 10 10 27 5 5 5 29 29 30 4 4 4 32 32 33 8 8 8 15 15 35 2 2 9 1 1 3 16 16 16 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">16 7 8 13 8 13 13 6 9 12 9 12 12 10 18 19 18 19 19 11 20 21 20 21 21 14 22 23 22 23 23 5 15 24 15 24 24 11 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 9 14 14 3 17 17 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">115.9415 110.332 110.836 111.0245 109.3783 108.4645 106.7046 110.5528 108.301 112.3952 108.5471 108.4656 108.4903 114.3096 108.2262 108.3235 109.0737 110.2161 106.3773 113.8707 110.4278 108.0726 108.3879 109.8275 105.9622 114.891 109.3301 108.5749 108.4473 108.9055 106.3553 108.4211 110.0279 108.0513 112.7083 110.6222 106.9142 111.4205 109.3908 110.1756 110.1546 109.5188 106.0394 111.2204 109.5181 109.9293 110.1551 109.464 106.4389 109.7271 112.6412 110.8523 107.3423 107.9792 108.1284 111.57 109.6165 112.6735 107.4418 107.8204 107.5004 111.0473 111.2933 109.8143 108.9311 108.1118 107.5243 123.0771 123.8781 113.0448 122.9122 110.3368 126.7508 111.061 108.6724 109.9515 107.6998 110.5949 108.7848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">16 16 16 9 9 7 7 7 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 7 7 7 13 13 13 5 5 5 7 7 7 8 8 8 4 4 4 9 9 9 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 9 9 9 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 5 5 24 24 6 6 6 25 25 25 26 26 26 8 8 35 35 36 36 1 1 1 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">9 9 9 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">5 15 24 3 17 6 9 12 6 9 12 6 9 12 11 20 21 11 20 21 11 20 21 14 22 23 14 22 23 14 22 23 32 33 34 32 33 34 32 33 34 10 18 19 10 18 19 10 18 19 1 15 24 1 15 24 1 15 24 29 30 31 29 30 31 29 30 31 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 15 35 36 15 35 36 15 35 36 2 14 2 14 2 14 7 27 28 7 27 28 7 27 28 2 9 2 9 2 9 37 38 39 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">157.1543 -79.1703 37.2209 -8.654 171.1884 -50.9934 67.8103 -172.3499 -172.3011 -53.4975 66.3424 69.2897 -171.9067 -52.0668 53.7634 -68.4398 176.0783 175.9339 53.7307 -61.7512 -68.0463 169.7505 54.2686 52.204 -69.9663 174.3949 -69.6639 168.1658 52.5271 173.2014 51.0311 -64.6077 66.0246 -175.0896 -55.4281 -172.5906 -53.7048 65.9567 -54.8524 64.0333 -176.3051 52.8395 -68.914 176.1402 -65.8146 172.4319 57.486 176.4938 54.7403 -60.2056 179.0191 56.9672 -62.6669 -60.9149 177.0332 57.399 56.761 -65.2909 175.075 -173.699 -54.1825 67.1254 63.7587 -176.7248 -55.417 -53.9691 65.5474 -173.1448 -54.1107 -176.1473 67.66 67.1763 -54.8602 -171.053 -176.3841 61.5793 -54.6134 -55.0581 -177.0498 66.3415 68.262 -53.7297 -170.3384 -176.4023 61.606 -55.0027 -50.2358 -171.7743 69.2828 72.4103 -49.1282 -168.0711 -172.2479 66.2135 -52.7293 1.3817 -178.6334 122.5227 -57.4923 -115.7202 64.2647 53.3796 175.0007 -68.2914 174.9735 -63.4053 53.3026 -68.7711 52.8501 169.5579 -128.3861 51.6291 -5.4751 174.5401 111.0831 -68.9017 36.8735 -81.4229 159.6114 -143.2916 98.412</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.724966"
                                 y3="0.502015"
                                 z3="-0.534116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.930896"
                                 y3="-2.110103"
                                 z3="-0.055466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.595198"
                                 y3="1.128041"
                                 z3="1.460802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.900714"
                                 y3="-0.538143"
                                 z3="-0.124273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.666627"
                                 y3="0.24386"
                                 z3="-0.707264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.8973"
                                 y3="1.77228"
                                 z3="-0.618398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.228276"
                                 y3="-0.03327"
                                 z3="1.304608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.597739"
                                 y3="-2.061057"
                                 z3="-0.074806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.589973"
                                 y3="-0.113859"
                                 z3="0.138049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.243106"
                                 y3="2.245729"
                                 z3="0.797052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.444386"
                                 y3="1.483149"
                                 z3="1.365859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.392776"
                                 y3="-0.133563"
                                 z3="-2.171535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.137705"
                                 y3="-0.344851"
                                 z3="-1.021905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.323382"
                                 y3="-2.425526"
                                 z3="0.685905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.862108"
                                 y3="-1.617364"
                                 z3="0.206902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.716057"
                                 y3="1.046828"
                                 z3="0.260895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.837173"
                                 y3="1.486882"
                                 z3="-0.611009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.706764"
                                 y3="2.059778"
                                 z3="-1.316181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.012052"
                                 y3="2.29485"
                                 z3="-0.976064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.416606"
                                 y3="-0.316634"
                                 z3="2.001384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.131776"
                                 y3="-0.550148"
                                 z3="1.679547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.524883"
                                 y3="-2.450484"
                                 z3="-1.111127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.456943"
                                 y3="-2.592605"
                                 z3="0.378312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.513315"
                                 y3="0.301598"
                                 z3="1.175909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.455217"
                                 y3="3.331632"
                                 z3="0.785692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.365256"
                                 y3="2.121044"
                                 z3="1.463987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.623891"
                                 y3="1.791237"
                                 z3="2.413681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.361662"
                                 y3="1.756786"
                                 z3="0.809341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.560693"
                                 y3="0.299292"
                                 z3="-2.509228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.309978"
                                 y3="-1.217172"
                                 z3="-2.308965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.174513"
                                 y3="0.230165"
                                 z3="-2.844277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.996339"
                                 y3="-0.77505"
                                 z3="-2.018524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.024589"
                                 y3="-0.816272"
                                 z3="-0.585586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.370253"
                                 y3="0.718324"
                                 z3="-1.155425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.106884"
                                 y3="-3.508806"
                                 z3="0.573348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.45346"
                                 y3="-2.267979"
                                 z3="1.77671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.55425"
                                 y3="1.523305"
                                 z3="-1.675061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.681763"
                                 y3="0.78075"
                                 z3="-0.52761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.206982"
                                 y3="2.478941"
                                 z3="-0.311962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H22O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O3/c1-10(15)17-12-11(16)6-9-13(2)7-4-5-8-14(12,13)3/h12H,4-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,12,11,10,14,7,6,8,16,15,9,4,5,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:39OO1O1CCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s5;s6;s7s10;s5;s4;s8;s2s9s14;s1s3;s16;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.663583 0.000000 2.264710 3.636749 0.000000 3.794134 4.142104 5.049936 0.000000 2.411709 3.565545 4.015195 1.573016 0.000000 2.914954 4.836164 4.115296 2.566915 1.548281 0.000000 4.392671 4.843733 4.963763 1.550450 2.561870 2.954566 0.000000 4.221454 3.529029 5.487181 1.553547 2.565076 3.934537 2.532248 0.000000 1.455787 2.412574 2.704241 2.540148 1.556136 2.518276 3.051210 2.936490 0.000000 3.690799 5.456588 4.052452 3.005201 2.569586 1.532069 2.534168 4.408436 3.059758 0.000000 4.685726 5.837355 5.052972 2.569376 2.999017 2.532656 1.532965 3.918383 3.642154 1.532365 0.000000 2.751351 3.712669 4.869651 2.574654 1.536728 2.509784 3.932263 3.092481 2.510052 3.898282 4.397274 0.000000 4.959908 5.453516 6.418678 1.540536 2.559650 3.108774 2.517301 2.492760 3.910810 3.689067 3.086048 2.983442 0.000000 3.775537 2.393928 4.663305 2.589706 3.030571 4.433076 3.119985 1.528236 2.545225 4.762234 4.498748 3.663724 3.894385 0.000000 2.405286 1.205793 3.480390 2.984557 2.576215 3.907214 3.642085 2.515367 1.529485 4.438884 4.678596 3.071378 4.373529 1.512599 0.000000 1.382434 3.268452 1.208710 4.896434 3.608967 3.788903 5.167434 5.327333 2.425390 4.171307 5.295422 4.120058 6.152144 4.634228 3.246223 0.000000 2.331801 4.108628 2.442063 6.104178 4.673177 4.743073 6.539887 6.512577 3.696994 5.326135 6.585287 4.790987 7.223088 5.856547 4.376795 1.486864 0.000000 3.849029 5.675375 5.204483 2.864866 2.179501 1.106701 3.394313 4.305134 3.480587 2.171477 2.840761 2.696097 2.813615 5.102945 4.737115 4.803601 5.617892 0.000000 2.518660 4.892144 3.737968 3.522793 2.177021 1.108118 3.954830 4.730499 2.716085 2.172965 3.489635 2.736828 4.109877 5.015636 4.174616 3.224790 3.926529 1.767842 0.000000 4.119274 4.318904 4.298126 2.191311 2.865902 3.390649 1.106617 2.717791 2.745814 2.836586 2.167820 4.300581 3.478973 2.715336 3.178774 4.686922 6.138360 4.091181 4.210239 0.000000 5.440156 5.574440 5.971800 2.183901 3.521970 3.958170 1.106370 2.777385 4.051911 3.487521 2.169148 4.744101 2.709248 3.520148 4.388478 6.225758 7.613303 4.220990 5.002993 1.760658 0.000000 4.428511 3.629420 6.032887 2.184531 2.856431 4.297485 3.489049 1.109470 3.390114 5.076905 4.738609 2.788235 2.653836 2.161840 2.851143 5.665616 6.671178 4.518583 4.989850 3.775283 3.739150 0.000000 5.281814 4.435550 6.367034 2.186961 3.525513 4.741111 2.731393 1.107290 3.935175 5.005819 4.193707 4.099926 2.734308 2.162085 3.463607 6.326072 7.565505 5.007868 5.640699 2.982735 2.514009 1.762771 0.000000 2.105339 3.056489 2.257966 2.867608 2.223047 2.715194 2.764963 3.406314 1.120551 2.647299 3.190633 3.495103 4.310247 2.894369 2.177854 2.498938 3.955503 3.772328 2.975787 2.188199 3.777011 4.118099 4.223151 0.000000 4.456702 6.464193 4.660198 4.000208 3.519251 2.171248 3.491341 5.462771 4.058775 1.106483 2.175302 4.677772 4.428849 5.868209 5.495230 4.784900 5.776095 2.469566 2.516263 3.845678 4.321810 6.085692 6.022126 3.634349 0.000000 3.314015 5.048134 3.122556 3.457091 2.885996 2.177392 2.852598 4.623512 2.768640 1.109491 2.176998 4.277970 4.466181 4.612859 4.130663 3.477910 4.729501 3.087512 2.475160 2.708580 3.851671 5.373529 5.269946 2.040897 1.764546 0.000000 5.409636 6.485617 5.346653 3.519973 3.995692 3.489266 2.171493 4.699545 4.374564 2.174079 1.106829 5.450407 4.078005 5.104767 5.351694 5.805487 7.140499 3.850339 4.323447 2.463868 2.505790 5.623548 4.836183 3.686891 2.527640 2.472271 0.000000 5.408615 6.611497 6.025272 2.876231 3.442710 2.848115 2.175811 4.297565 4.423275 2.174281 1.107242 4.612302 2.796515 5.170891 5.439490 6.143574 7.342579 2.710781 3.854754 3.082739 2.476298 4.976251 4.463351 4.155405 2.472899 3.088640 1.766182 0.000000 2.301672 3.701836 4.537309 3.528149 2.180931 2.805472 4.736485 4.019513 2.679483 4.239551 5.044632 1.100229 4.037969 4.291281 3.337931 3.588591 3.968492 3.108703 2.575626 4.963335 5.648160 3.723652 5.080067 3.685442 4.910751 4.467952 6.050001 5.340605 0.000000 3.201045 3.301076 5.305772 2.786467 2.197102 3.484220 4.259038 2.713289 2.831093 4.744444 5.035053 1.095423 3.226997 3.229481 2.804198 4.570204 5.233911 3.697977 3.770229 4.540342 4.931094 2.105200 3.704421 3.889578 5.619617 5.038046 6.058721 5.280249 1.760067 0.000000 3.717220 4.785174 5.792289 2.918234 2.196579 2.722040 4.288713 3.619225 3.482245 4.162509 4.572504 1.093614 2.739673 4.498811 4.107418 5.044360 5.628838 2.442509 3.026728 4.882420 4.990466 3.211300 4.471883 4.360707 4.782736 4.774040 5.673074 4.523618 1.768609 1.768831 0.000000 5.111270 5.469333 6.855126 2.201069 2.860968 3.585416 3.490468 2.718076 4.236699 4.486246 4.105869 2.685788 1.094671 4.145203 4.533170 6.414551 7.334461 3.192576 4.422830 4.343427 3.707378 2.407412 3.056023 4.866338 5.206104 5.238114 5.135074 3.813197 3.747997 2.737949 2.238610 0.000000 5.898976 6.117420 7.196502 2.191121 3.523435 4.059755 2.722621 2.774885 4.723475 4.361672 3.404778 4.021367 1.095069 4.231468 5.014937 7.044429 8.192220 3.765335 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5.058871 5.097907 4.221081 5.302279 4.806129 4.521157 5.101284 1.762909 0.000000 2.385596 4.296513 3.302976 6.034165 4.515464 4.582011 6.688719 6.476994 3.841173 5.444985 6.725507 4.309375 6.978458 6.016931 4.544581 2.162758 1.101625 5.300459 3.692025 6.450661 7.762445 6.473532 7.569115 4.343718 5.866866 5.057019 7.413435 7.352320 3.339974 4.779572 5.039889 6.950584 8.006209 6.990476 6.616750 6.507711 0.000000 2.969913 4.018360 2.903127 6.725412 5.378271 5.667214 7.195018 6.907463 4.241011 6.245396 7.406793 5.411969 7.915515 6.066655 4.569488 2.134605 1.104043 6.562853 4.929484 6.692546 8.227650 7.021668 7.947411 4.528523 6.774532 5.588850 7.940079 8.211989 4.598025 5.664132 6.321871 7.974747 8.851802 8.076696 6.522541 6.401184 1.771812 0.000000 3.180879 5.128907 2.750540 6.814835 5.376236 5.162070 7.094861 7.373100 4.473016 5.566665 6.931622 5.607224 7.900775 6.750832 5.313861 2.145220 1.100168 6.013031 4.251160 6.692649 8.185283 7.602116 8.402675 4.538475 5.830302 4.918073 7.386670 7.685259 4.782705 6.168647 6.358467 8.086325 8.870855 7.824685 7.432787 6.972483 1.788110 1.776450 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7046203 0.4106491 0.3398866</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-9.95691 -9.92064 -9.91670 -9.90374 -9.90224 -9.90130 -9.89319 -9.89107 -9.88980 -9.88958 -9.88218 -9.87580 -1.02845 -0.98508 -0.94404 -0.79346 -0.72778 -0.72259 -0.69188 -0.68522 -0.64937 -0.62523 -0.60297 -0.58416 -0.55119 -0.52956 -0.50909 -0.49102 -0.46734 -0.44560 -0.43677 -0.42719 -0.41990 -0.41207 -0.40746 -0.40351 -0.39272 -0.38106 -0.37654 -0.36846 -0.36087 -0.35510 -0.35189 -0.34066 -0.33962 -0.33552 -0.32861 -0.32545 -0.31232 -0.31016 -0.30398 -0.30004 -0.29703 -0.29358 -0.26467 -0.25683 -0.25588 -0.25360 -0.23159 -0.20027</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.05755 -0.03311 0.05762 0.07224 0.07498 0.07938 0.09778 0.10279 0.10672 0.11227 0.11533 0.11830 0.12157 0.13276 0.13978 0.14078 0.14617 0.15119 0.15217 0.16287 0.16591 0.16917 0.17237 0.17456 0.18085 0.18851 0.19189 0.19843 0.20101 0.20560 0.21000 0.21756 0.21998 0.22420 0.23067 0.23560 0.23797 0.24429 0.25266 0.26137 0.26965 0.27212 0.28573 0.29146 0.30098 0.30648 0.31950 0.32291 0.33437 0.34149 0.34663 0.35670 0.36405 0.37008 0.38569 0.38911 0.39726 0.40839 0.41391 0.42952 0.43510 0.44478 0.46329 0.47003 0.47312 0.48328 0.49624 0.50533 0.52144 0.53479 0.54175 0.54588 0.55855 0.56431 0.57914 0.58749 0.60284 0.62056 0.63518 0.64585 0.65272 0.65577 0.70041 0.72314 0.75352 0.76439 0.80216 0.81417 0.84810 0.85359 0.87118 0.88909 0.89532 0.91410 0.93317 0.94118 0.95086 0.96068 0.99464 1.00639 1.01509 1.04054 1.05060 1.05407 1.06579 1.07543 1.08949 1.10605 1.11022 1.12636 1.14493 1.15114 1.15673 1.17295 1.19207 1.19321 1.20965 1.23127 1.24508 1.26382 1.29633 1.30384 1.33736 1.35863 1.37856 1.40231 1.45242 1.46662 1.50696 1.65728 1.71012 1.83474 22.38574 22.41978 22.52969 22.58809 22.60373 22.61806 22.63436 22.65836 22.66751 22.68441 22.69256 22.70337 22.71568 22.74226 41.52571 41.55163 41.56939</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="214">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="214">-18.79714 -18.75940 -18.75854 -10.02664 -9.98632 -9.95691 -9.92064 -9.91670 -9.90374 -9.90224 -9.90130 -9.89319 -9.89107 -9.88980 -9.88958 -9.88218 -9.87580 -1.02845 -0.98508 -0.94404 -0.79346 -0.72778 -0.72259 -0.69188 -0.68522 -0.64937 -0.62523 -0.60297 -0.58416 -0.55119 -0.52956 -0.50909 -0.49102 -0.46734 -0.44560 -0.43677 -0.42719 -0.41990 -0.41207 -0.40746 -0.40351 -0.39272 -0.38106 -0.37654 -0.36846 -0.36087 -0.35510 -0.35189 -0.34066 -0.33962 -0.33552 -0.32861 -0.32545 -0.31232 -0.31016 -0.30398 -0.30004 -0.29703 -0.29358 -0.26467 -0.25683 -0.25588 -0.25360 -0.23159 -0.20027 -0.05755 -0.03311 0.05762 0.07224 0.07498 0.07938 0.09778 0.10279 0.10672 0.11227 0.11533 0.11830 0.12157 0.13276 0.13978 0.14078 0.14617 0.15119 0.15217 0.16287 0.16591 0.16917 0.17237 0.17456 0.18085 0.18851 0.19189 0.19843 0.20101 0.20560 0.21000 0.21756 0.21998 0.22420 0.23067 0.23560 0.23797 0.24429 0.25266 0.26137 0.26965 0.27212 0.28573 0.29146 0.30098 0.30648 0.31950 0.32291 0.33437 0.34149 0.34663 0.35670 0.36405 0.37008 0.38569 0.38911 0.39726 0.40839 0.41391 0.42952 0.43510 0.44478 0.46329 0.47003 0.47312 0.48328 0.49624 0.50533 0.52144 0.53479 0.54175 0.54588 0.55855 0.56431 0.57914 0.58749 0.60284 0.62056 0.63518 0.64585 0.65272 0.65577 0.70041 0.72314 0.75352 0.76439 0.80216 0.81417 0.84810 0.85359 0.87118 0.88909 0.89532 0.91410 0.93317 0.94118 0.95086 0.96068 0.99464 1.00639 1.01509 1.04054 1.05060 1.05407 1.06579 1.07543 1.08949 1.10605 1.11022 1.12636 1.14493 1.15114 1.15673 1.17295 1.19207 1.19321 1.20965 1.23127 1.24508 1.26382 1.29633 1.30384 1.33736 1.35863 1.37856 1.40231 1.45242 1.46662 1.50696 1.65728 1.71012 1.83474 22.38574 22.41978 22.52969 22.58809 22.60373 22.61806 22.63436 22.65836 22.66751 22.68441 22.69256 22.70337 22.71568 22.74226 41.52571 41.55163 41.56939</array>
                     <matrix cols="214"
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                  </module>
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                  </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>
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                              </property>
                           </atom>
                           <atom elementType="O"
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                                 z3="-0.271686">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 z3="-0.684207">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.252834"
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.508866"
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.12922"
                                 z3="-2.236152">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.190126"
                                 y3="-0.436321"
                                 z3="-0.998983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.235211"
                                 y3="-2.387429"
                                 z3="0.711686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.903317"
                                 y3="-1.566269"
                                 z3="0.12679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.822374"
                                 y3="0.909848"
                                 z3="0.308566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.982445"
                                 y3="1.460817"
                                 z3="-0.48494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.79745"
                                 y3="2.037766"
                                 z3="-1.376939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.074191"
                                 y3="2.321734"
                                 z3="-1.073599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.432856"
                                 y3="-0.213027"
                                 z3="2.020201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.144767"
                                 y3="-0.521603"
                                 z3="1.690847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.550462"
                                 y3="-2.511566"
                                 z3="-1.015079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.401171"
                                 y3="-2.574184"
                                 z3="0.539116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.484794"
                                 y3="0.283714"
                                 z3="1.117933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.557334"
                                 y3="3.398365"
                                 z3="0.671462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.439409"
                                 y3="2.233313"
                                 z3="1.397192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.685852"
                                 y3="1.869316"
                                 z3="2.378227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.432245"
                                 y3="1.778748"
                                 z3="0.771193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.46407"
                                 y3="0.367433"
                                 z3="-2.601547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.312043"
                                 y3="-1.21701"
                                 z3="-2.372876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.291405"
                                 y3="0.192712"
                                 z3="-2.874709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.051542"
                                 y3="-0.938046"
                                 z3="-1.972544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.04083"
                                 y3="-0.928391"
                                 z3="-0.490378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.481415"
                                 y3="0.60918"
                                 z3="-1.196428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.016862"
                                 y3="-3.458527"
                                 z3="0.629373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.315883"
                                 y3="-2.145315"
                                 z3="1.791034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.632025"
                                 y3="2.13761"
                                 z3="-1.280548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.511743"
                                 y3="0.619663"
                                 z3="-0.96832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.682232"
                                 y3="1.981311"
                                 z3="0.185428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H22O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O3/c1-10(15)17-12-11(16)6-9-13(2)7-4-5-8-14(12,13)3/h12H,4-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,12,11,10,14,7,6,8,16,15,9,4,5,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:39OO1O1CCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s5;s6;s7s10;s5;s4;s8;s2s9s14;s1s3;s16;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.748363 0.000000 2.334374 3.383690 0.000000 3.862165 4.189881 5.144183 0.000000 2.470804 3.582874 4.204545 1.593263 0.000000 2.924113 4.874243 4.510331 2.593183 1.561732 0.000000 4.433417 4.978329 5.098955 1.566243 2.593402 2.967336 0.000000 4.320247 3.575672 5.392684 1.561939 2.597784 3.971738 2.552686 0.000000 1.476049 2.458649 2.750499 2.563384 1.569181 2.541722 3.105119 2.956522 0.000000 3.687345 5.575314 4.502216 3.045259 2.610502 1.545477 2.552366 4.453704 3.123191 0.000000 4.711442 5.979540 5.378407 2.609083 3.045389 2.554163 1.546990 3.959503 3.713832 1.545985 0.000000 2.873990 3.677493 5.045453 2.614261 1.552688 2.527042 3.980540 3.165410 2.533492 3.940588 4.447932 0.000000 5.058845 5.474277 6.598428 1.555274 2.595263 3.167310 2.532785 2.501009 3.949716 3.751156 3.134567 3.021436 0.000000 3.836654 2.453015 4.394675 2.625977 3.061640 4.471578 3.194482 1.553537 2.550520 4.829293 4.581888 3.719639 3.932523 0.000000 2.468850 1.255445 3.262462 3.008483 2.585926 3.932894 3.723534 2.534379 1.537045 4.515750 4.770875 3.079303 4.393225 1.520741 0.000000 1.405455 3.136726 1.250585 4.976041 3.738030 4.016170 5.249772 5.321727 2.443161 4.394442 5.465868 4.274178 6.298572 4.514795 3.137989 0.000000 2.393542 4.050136 2.470256 6.242835 4.843425 4.964497 6.647475 6.602810 3.756820 5.505531 6.742260 5.024757 7.437012 5.833484 4.361020 1.509630 0.000000 3.873271 5.685172 5.607093 2.879764 2.179351 1.108147 3.393503 4.334984 3.495905 2.176190 2.847917 2.692150 2.864176 5.136662 4.748095 5.045384 5.876710 0.000000 2.504308 4.906438 4.212725 3.542342 2.179032 1.105965 3.968092 4.761731 2.727189 2.189282 3.512993 2.738704 4.161909 5.038789 4.184856 3.506264 4.188555 1.772646 0.000000 4.156712 4.511719 4.350714 2.212260 2.907648 3.401823 1.108578 2.747208 2.815489 2.844971 2.168890 4.368992 3.500476 2.806170 3.297571 4.722026 6.197014 4.091401 4.224049 0.000000 5.484967 5.705554 6.064783 2.181723 3.543374 3.970168 1.108758 2.776573 4.099777 3.511240 2.187716 4.778389 2.691564 3.592433 4.463696 6.290192 7.711108 4.216271 5.015492 1.770404 0.000000 4.588615 3.643835 5.969420 2.193052 2.909975 4.360758 3.505395 1.106907 3.431787 5.140100 4.782267 2.894125 2.644882 2.174169 2.866790 5.707873 6.831833 4.570380 5.054067 3.809204 3.718037 0.000000 5.355308 4.492964 6.215865 2.183881 3.548323 4.760655 2.706431 1.107831 3.936755 5.014616 4.193234 4.181399 2.749301 2.180835 3.479303 6.283077 7.621055 5.030489 5.655590 2.950645 2.468300 1.772892 0.000000 2.102084 3.109920 2.383982 2.823538 2.216632 2.764981 2.757408 3.321872 1.107623 2.747222 3.254367 3.506514 4.301723 2.796149 2.140085 2.551744 4.023473 3.809163 3.044471 2.176746 3.761712 4.062709 4.102610 0.000000 4.438712 6.574537 5.203595 4.038325 3.551780 2.179529 3.511837 5.507058 4.118094 1.107113 2.189802 4.703466 4.490124 5.935069 5.567680 5.050371 5.981681 2.470796 2.530629 3.857038 4.350314 6.145873 6.033317 3.751089 0.000000 3.298484 5.204621 3.590732 3.491610 2.931238 2.190966 2.865871 4.663494 2.844736 1.108905 2.182963 4.333922 4.520513 4.675776 4.225359 3.684549 4.867440 3.094885 2.499202 2.712870 3.872306 5.437589 5.262778 2.175563 1.770249 0.000000 5.422050 6.654703 5.671924 3.554174 4.042052 3.512751 2.182578 4.731696 4.450265 2.189886 1.107216 5.502937 4.120170 5.186799 5.454754 5.961932 7.268479 3.862500 4.352075 2.456488 2.529740 5.656480 4.817475 3.762376 2.554328 2.478191 0.000000 5.435880 6.721703 6.370973 2.912868 3.476854 2.863179 2.188439 4.339253 4.481423 2.181561 1.107973 4.644758 2.845817 5.251819 5.513755 6.331610 7.527057 2.711848 3.869706 3.086219 2.493997 5.013848 4.479396 4.206965 2.479596 3.091209 1.774222 0.000000 2.438986 3.691960 4.762544 3.563837 2.187303 2.787017 4.775608 4.105730 2.710088 4.250660 5.071260 1.103212 4.070305 4.365292 3.372828 3.784781 4.249056 3.066619 2.538433 5.029495 5.677917 3.855368 5.169766 3.720480 4.897470 4.504187 6.080774 5.343076 0.000000 3.327356 3.226538 5.345927 2.852129 2.225562 3.516509 4.341795 2.819239 2.850914 4.808974 5.117354 1.105088 3.283355 3.300046 2.801324 4.640930 5.401638 3.713743 3.777222 4.643633 5.002175 2.247926 3.832241 3.882379 5.667488 5.112178 6.142748 5.347467 1.779074 0.000000 3.846701 4.753142 6.035876 2.927153 2.202028 2.734651 4.297504 3.666725 3.506495 4.182721 4.585614 1.103674 2.742111 4.542566 4.113371 5.250782 5.927275 2.429737 3.042753 4.913734 4.978905 3.292181 4.532273 4.370853 4.787720 4.810311 5.687602 4.515674 1.785172 1.788380 0.000000 5.239880 5.435126 7.011681 2.213614 2.905123 3.672670 3.510532 2.707820 4.269651 4.571341 4.169612 2.736385 1.103973 4.151810 4.521369 6.566663 7.579214 3.283740 4.505429 4.368960 3.688164 2.376120 3.067306 4.852775 5.294137 5.313744 5.190782 3.879949 3.802558 2.782614 2.278288 0.000000 5.982700 6.137303 7.312461 2.190655 3.553754 4.113076 2.707466 2.757385 4.747837 4.408455 3.432286 4.071249 1.106576 4.249293 5.023184 7.149896 8.371457 3.823197 5.161172 3.690025 2.392937 2.997280 2.541057 4.953498 5.122348 5.150682 4.229897 3.048039 5.141043 4.186998 3.808050 1.782022 0.000000 5.248973 6.154544 6.848562 2.226768 2.836050 2.828078 2.853822 3.495097 4.319823 3.361429 2.868103 3.288037 1.103134 4.812318 5.070440 6.487925 7.545907 2.215668 3.815378 3.901194 3.119031 3.674306 3.783231 4.603587 3.869193 4.314913 3.872857 2.289506 4.195195 3.842384 2.790380 1.783551 1.782015 0.000000 4.613417 2.580473 5.071339 3.573313 4.031856 5.505989 4.205506 2.208180 3.490194 5.930426 5.645913 4.417486 4.697877 1.103434 2.149194 5.201588 6.416190 6.125867 6.026593 3.816982 4.443888 2.461191 2.576255 3.802896 7.035398 5.761491 6.224874 6.272599 5.027605 3.761127 5.227017 4.747410 4.911241 5.667250 0.000000 4.180945 3.093404 4.214318 2.956743 3.522900 4.700435 2.941717 2.193564 2.850516 4.697309 4.313661 4.505669 4.355013 1.109108 2.142767 4.623893 6.054740 5.452455 5.312163 2.243632 3.263290 3.087491 2.469748 2.644680 5.790253 4.398040 4.698810 5.113714 5.120254 4.266136 5.309160 4.806855 4.534422 5.150997 1.784573 0.000000 2.521360 4.617495 3.279597 6.273942 4.752590 4.649632 6.770897 6.816084 3.987266 5.345753 6.701531 4.766629 7.296995 6.276980 4.810942 2.165229 1.101741 5.431248 3.716552 6.486406 7.862919 6.967315 7.868394 4.369748 5.685885 4.874015 7.305763 7.364939 3.861929 5.291722 5.528484 7.389762 8.300448 7.276276 6.930653 6.585137 0.000000 2.820064 3.744817 3.037803 6.589552 5.230501 5.610702 7.163480 6.725786 4.110818 6.305509 7.446243 5.176347 7.773984 5.865032 4.358704 2.137431 1.105148 6.479498 4.892741 6.705437 8.185096 6.823277 7.762822 4.547706 6.873409 5.719565 8.035321 8.214398 4.372036 5.349304 6.123164 7.787053 8.704677 7.996419 6.276003 6.210081 1.782007 0.000000 3.315650 4.876686 2.658369 7.073206 5.730286 5.718372 7.295419 7.457459 4.572352 6.035090 7.295784 6.055238 8.319964 6.598795 5.183528 2.149946 1.100005 6.665618 4.931997 6.750987 8.354207 7.776480 8.429249 4.622757 6.416888 5.269069 7.688275 8.138114 5.307045 6.458867 6.946069 8.543463 9.220353 8.392700 7.180154 6.677437 1.810097 1.792843 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7044276 0.3908318 0.3290321</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= 213 213 213 213 213 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 10121 LenP2D= 33698.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 214 RedAO= T EigKep= 1.24D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 211 212 212 212 212 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-770.904466514122</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.061430675725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156964161603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.210476131467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149045455742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.121553068725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.088923062742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.234829032403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.113275963678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.353602660758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118773628355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.356311777359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002709116600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.356506968369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195191011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.356540525316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033556946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.356552572213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012046898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.356770930978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218358764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.356771275411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000344434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.356771227516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.356771360533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.356771382863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.356771383203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.356771383277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.356771383288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-771.356771383</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.682947304712e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.567289320773e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.643310217616e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754179.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158584 IEndB=      158584 NGot=   939524096 MDV=   674738998</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674738998 LenY=   674692761</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.22764471e+00 4.04360115e-01 -4.31920503e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003214096 -0.000441647 -0.011987702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068557002 -0.029145597 -0.018342514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002556637 0.007724410 0.067113221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003517572 -0.006560245 0.000419167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002459049 0.000353265 -0.000076041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003589094 0.004931424 -0.003177957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001267275 -0.002359272 0.003960386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009092286 -0.001206620 -0.005148638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002395259 0.003527384 0.000442111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002035659 0.007847375 0.002943224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004987626 0.003885084 0.006764065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005831120 -0.000216792 -0.004792110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000819586 0.004585310 -0.001420965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000354074 -0.013875389 0.005878084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059521473 0.021985941 0.023563763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000113378 -0.003840516 -0.050710738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016841385 0.007147630 -0.009495447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000452219 -0.000300604 -0.000188342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000511192 -0.001106823 -0.000653987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000586622 0.001456850 0.001335918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001372252 -0.001767712 -0.001063578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000436626 0.000173202 0.001452889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001107507 0.001180499 0.000809705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001157988 -0.005707824 -0.006985821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000060429 0.000679187 -0.000180884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000890703 0.000216179 0.000232949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109116 0.000050490 0.000689153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000032534 0.000296414 -0.000621185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000859375 0.001484071 0.000234731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000436145 -0.006237422 -0.001727482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005638326 0.002502664 -0.002508321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001294438 -0.003194803 -0.005007456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004672332 -0.003871160 0.004371647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002541829 0.003867652 -0.001569562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002350013 0.003809557 -0.000828877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000142380 0.003046001 -0.000648706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002734569 -0.001141610 0.002046222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000320800 -0.000760694 0.002050724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000927402 0.000984141 0.002828355</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068557002</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012843524</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">-771.369279690213</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369309040594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029350381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369366480070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057439476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369362121082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004358988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369367306554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005185472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369367324177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369367381655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369367384286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369367384624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369367384658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369367384660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-771.369367385</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.674834535878e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.531536313795e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.625958177805e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754179.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158584 IEndB=      158584 NGot=   939524096 MDV=   674738998</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674738998 LenY=   674692761</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.674834535878D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5452.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T17:09:25.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.281451 -0.138605 -0.220271 0.386736 0.338608 -0.493577 -0.501928 -0.505224 -0.206147 -0.437697 -0.422874 -0.835185 -0.824216 -0.553757 0.129722 0.304756 -0.783808 0.205642 0.221453 0.214076 0.204816 0.218127 0.218133 0.290969 0.206483 0.224253 0.206198 0.206106 0.259471 0.224760 0.224616 0.233702 0.220956 0.224462 0.246903 0.239220 0.255856 0.258790 0.239928</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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">15  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">16  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">17  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="214">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">1.13239 0.85925 0.94655 0.92284 1.02264 1.20337 1.19301 0.20142 0.42684 0.37708 1.13255 0.85911 0.97954 0.86254 1.07994 1.29947 0.98377 0.25023 0.39324 0.34043 1.13253 0.85916 0.97594 0.85914 1.27038 1.05549 1.05131 0.43791 0.38181 0.22433 1.17441 0.81394 0.71773 0.54651 0.84774 0.84972 0.85484 -0.05210 -0.06335 -0.05198 1.17441 0.81385 0.71804 0.58547 0.82590 0.87071 0.85643 -0.01998 -0.01749 -0.10170 1.17428 0.81412 0.71946 0.66774 0.92509 0.85574 0.87983 0.20462 0.11449 0.11768 1.17430 0.81413 0.71963 0.65922 0.91183 0.87294 0.86958 0.22860 0.09998 0.14078 1.17431 0.81412 0.72048 0.67113 0.86618 0.87526 0.91177 0.13078 0.11610 0.20979 1.17440 0.81383 0.73485 0.64696 0.78560 0.85391 0.92534 0.01143 0.07119 0.14622 1.17428 0.81424 0.72081 0.63911 0.88570 0.90259 0.87086 0.14446 0.17012 0.10782 1.17429 0.81423 0.72117 0.63717 0.88657 0.85523 0.91481 0.15020 0.07387 0.18989 1.17421 0.81421 0.71850 0.75119 0.93425 0.92139 0.86380 0.23667 0.24117 0.15348 1.17424 0.81421 0.72131 0.73730 0.87868 0.92473 0.90595 0.17922 0.25238 0.21394 1.17424 0.81412 0.72257 0.66929 0.86546 0.91960 0.90397 0.08258 0.21327 0.18142 1.17467 0.81373 0.79340 0.35262 0.84720 0.91049 0.68409 0.03793 0.07332 0.14825 1.17470 0.81399 0.81469 0.22163 0.83119 0.73823 0.84867 0.06698 0.12561 0.05803 1.17416 0.81433 0.72720 0.71659 0.89173 0.92871 0.92776 0.17398 0.21087 0.20139 0.51449 0.28732 0.51228 0.26147 0.51796 0.27274 0.51454 0.28517 0.51456 0.26536 0.51329 0.27238 0.50760 0.21499 0.51430 0.27986 0.51570 0.26811 0.51456 0.27944 0.51553 0.28035 0.50782 0.23986 0.51308 0.26230 0.51279 0.26670 0.51288 0.25811 0.51059 0.27504 0.51351 0.26289 0.50877 0.24189 0.50731 0.25665 0.50509 0.25227 0.50066 0.23623 0.50536 0.25224</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.285407 -0.180832 -0.248010 0.362543 0.294354 -0.473053 -0.490995 -0.489921 -0.163740 -0.429985 -0.417434 -0.808875 -0.801954 -0.546519 0.164309 0.306279 -0.766729 0.198183 0.226248 0.209302 0.200291 0.220087 0.214337 0.277414 0.205836 0.216185 0.206001 0.204121 0.252317 0.224622 0.220509 0.229016 0.214368 0.223603 0.249335 0.236042 0.242636 0.263106 0.242409</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">-1.43082735e+00 5.28541301e-01 -3.77045606e-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">-3.6368 1.3434 -0.9584</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9937</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.3122 -102.5535 -106.3502</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.6840 -5.9281 -3.4415</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7598 1.5184 -2.2782 8.6840 -5.9281 -3.4415</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">47.9741 -7.9506 0.6297 0.4630 21.2897 -18.5909 -4.1961 -9.6436 5.2505 -6.7368</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2758.7685 -1403.3152 -806.1024 8.7900 -68.3852 -39.8426 -45.8399 -14.6551 -39.8314 -719.3121 -654.9976 -364.2417 -36.1057 4.9789 -35.2606</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">-771.3693674</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.583E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.632E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.5648585,1.1289262,-1.6937846,6.4563672,-4.4074285,-2.5586772</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H22O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4308274 0.5285413 -0.3770456</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="1.7254725"
                        y3="0.66547781"
                        z3="-0.53546757">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000026724 0.000003800 -0.000016463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000021957 0.000006915 -0.000007146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005114 -0.000021695 0.000066794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000025454 -0.000008178 0.000011105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000013608 -0.000001113 -0.000026425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000011481 0.000011967 0.000007672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008423 0.000006687 -0.000000160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000014682 -0.000003658 0.000013904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000046547 0.000007158 0.000027153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001273 0.000003702 0.000004336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007645 -0.000001686 -0.000009081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011590 0.000002938 0.000015861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006254 0.000010976 0.000007628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000041216 -0.000009601 -0.000021172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000046977 -0.000025854 0.000013685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000010051 -0.000001848 -0.000077638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012463 0.000054893 0.000017281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001996 0.000002439 0.000003675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004611 0.000001070 0.000001668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005868 -0.000007631 -0.000004591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004103 0.000001826 -0.000007062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007332 0.000004587 -0.000001556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007462 0.000001516 -0.000000241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000205 -0.000007392 -0.000009638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005017 0.000002901 0.000003297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002094 0.000001834 -0.000001989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004196 -0.000002405 0.000002774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002917 0.000008806 -0.000004126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002121 0.000001612 0.000000659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004362 -0.000000315 -0.000004690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001899 0.000008530 -0.000002539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000006335 0.000005448 0.000003961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000007231 0.000003626 0.000001864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004274 0.000010118 0.000003859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000006164 -0.000001380 -0.000002554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003602 0.000007662 -0.000002086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000729 -0.000025244 -0.000003273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001704 -0.000025725 -0.000007077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001494 -0.000027287 0.000002329</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.98773141"
                        y3="-2.05759714"
                        z3="-0.27168628"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.79695685"
                        y3="0.68432772"
                        z3="1.538386"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.91703099"
                        y3="-0.5467763"
                        z3="-0.1124691"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.70195718"
                        y3="0.25969437"
                        z3="-0.7540987"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.96662881"
                        y3="1.79724755"
                        z3="-0.68420685"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.25283435"
                        y3="0.01585421"
                        z3="1.31013426"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.57771017"
                        y3="-2.06737338"
                        z3="-0.0015729"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.59335275"
                        y3="-0.06182882"
                        z3="0.07120327"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.31900429"
                        y3="2.31865368"
                        z3="0.72734067"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.50886569"
                        y3="1.54129685"
                        z3="1.33563115"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.45075078"
                        y3="-0.12921989"
                        z3="-2.23615166"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.19012613"
                        y3="-0.43632057"
                        z3="-0.99898286"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.23521095"
                        y3="-2.38742924"
                        z3="0.71168594"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.90331701"
                        y3="-1.56626882"
                        z3="0.12679034"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.82237427"
                        y3="0.909848"
                        z3="0.30856599"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.98244518"
                        y3="1.46081713"
                        z3="-0.48494003"/>
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                        id="a18"
                        x3="-1.79744974"
                        y3="2.03776595"
                        z3="-1.37693916"/>
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                        id="a19"
                        x3="-0.0741905"
                        y3="2.32173426"
                        z3="-1.07359912"/>
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                        id="a20"
                        x3="-1.43285636"
                        y3="-0.21302743"
                        z3="2.02020121"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.14476651"
                        y3="-0.52160275"
                        z3="1.69084689"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.55046212"
                        y3="-2.51156627"
                        z3="-1.01507888"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.40117118"
                        y3="-2.57418358"
                        z3="0.53911576"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.48479426"
                        y3="0.28371422"
                        z3="1.11793294"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.55733362"
                        y3="3.39836475"
                        z3="0.67146213"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.43940946"
                        y3="2.23331342"
                        z3="1.39719173"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.6858521"
                        y3="1.86931605"
                        z3="2.37822674"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.43224541"
                        y3="1.77874838"
                        z3="0.77119307"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.46407042"
                        y3="0.36743324"
                        z3="-2.60154723"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.31204323"
                        y3="-1.21700995"
                        z3="-2.37287589"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.29140512"
                        y3="0.19271204"
                        z3="-2.87470938"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.05154203"
                        y3="-0.93804579"
                        z3="-1.97254436"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.04083027"
                        y3="-0.92839143"
                        z3="-0.49037791"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.48141516"
                        y3="0.6091795"
                        z3="-1.19642757"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.01686156"
                        y3="-3.45852694"
                        z3="0.62937331"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.31588266"
                        y3="-2.14531518"
                        z3="1.79103436"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.63202458"
                        y3="2.13760955"
                        z3="-1.28054776"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.51174276"
                        y3="0.61966344"
                        z3="-0.96831999"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.68223225"
                        y3="1.98131136"
                        z3="0.18542845"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H22O3/c1-10(15)17-12-11(16)6-9-13(2)7-4-5-8-14(12,13)3/h12H,4-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,12,11,10,14,7,6,8,16,15,9,4,5,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:39OO1O1CCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s5;s6;s7s10;s5;s4;s8;s2s9s14;s1s3;s16;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278215</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H22O3)]</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="1.72547"
                        y3="0.66548"
                        z3="-0.53547"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.98773"
                        y3="-2.0576"
                        z3="-0.27169"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.79696"
                        y3="0.68433"
                        z3="1.53839"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.91703"
                        y3="-0.54678"
                        z3="-0.11247"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.70196"
                        y3="0.25969"
                        z3="-0.7541"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.96663"
                        y3="1.79725"
                        z3="-0.68421"/>
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                        id="a7"
                        x3="-2.25283"
                        y3="0.01585"
                        z3="1.31013"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.57771"
                        y3="-2.06737"
                        z3="-0.00157"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.59335"
                        y3="-0.06183"
                        z3="0.0712"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.3190"
                        y3="2.31865"
                        z3="0.72734"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.50887"
                        y3="1.5413"
                        z3="1.33563"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.45075"
                        y3="-0.12922"
                        z3="-2.23615"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.19013"
                        y3="-0.43632"
                        z3="-0.99898"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.23521"
                        y3="-2.38743"
                        z3="0.71169"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.90332"
                        y3="-1.56627"
                        z3="0.12679"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.82237"
                        y3="0.90985"
                        z3="0.30857"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.98245"
                        y3="1.46082"
                        z3="-0.48494"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.79745"
                        y3="2.03777"
                        z3="-1.37694"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.07419"
                        y3="2.32173"
                        z3="-1.0736"/>
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                        id="a20"
                        x3="-1.43286"
                        y3="-0.21303"
                        z3="2.0202"/>
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                        id="a21"
                        x3="-3.14477"
                        y3="-0.5216"
                        z3="1.69085"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.55046"
                        y3="-2.51157"
                        z3="-1.01508"/>
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                        id="a23"
                        x3="-2.40117"
                        y3="-2.57418"
                        z3="0.53912"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.48479"
                        y3="0.28371"
                        z3="1.11793"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.55733"
                        y3="3.39837"
                        z3="0.67146"/>
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                        id="a26"
                        x3="-0.43941"
                        y3="2.23331"
                        z3="1.39719"/>
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                        id="a27"
                        x3="-2.68585"
                        y3="1.86932"
                        z3="2.37823"/>
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                        id="a28"
                        x3="-3.43224"
                        y3="1.77875"
                        z3="0.77119"/>
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                        id="a29"
                        x3="0.46407"
                        y3="0.36743"
                        z3="-2.60155"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.31204"
                        y3="-1.21701"
                        z3="-2.37288"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.29141"
                        y3="0.19271"
                        z3="-2.87471"/>
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                        id="a32"
                        x3="-3.05154"
                        y3="-0.93805"
                        z3="-1.97254"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.04083"
                        y3="-0.92839"
                        z3="-0.49038"/>
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                        id="a34"
                        x3="-3.48142"
                        y3="0.60918"
                        z3="-1.19643"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.01686"
                        y3="-3.45853"
                        z3="0.62937"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.31588"
                        y3="-2.14532"
                        z3="1.79103"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.63203"
                        y3="2.13761"
                        z3="-1.28055"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.51174"
                        y3="0.61966"
                        z3="-0.96832"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.68223"
                        y3="1.98131"
                        z3="0.18543"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <formula concise="C14H22O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</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/C14H22O3/c1-10(15)17-12-11(16)6-9-13(2)7-4-5-8-14(12,13)3/h12H,4-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,12,11,10,14,7,6,8,16,15,9,4,5,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:39OO1O1CCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s5;s6;s7s10;s5;s4;s8;s2s9s14;s1s3;s16;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15718.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=000278215-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">000278215</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000691 0.000130 0.060190 0.015895</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.479544e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1366.7253182248</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.725473"
                                 y3="0.665478"
                                 z3="-0.535468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.987731"
                                 y3="-2.057597"
                                 z3="-0.271686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.796957"
                                 y3="0.684328"
                                 z3="1.538386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.917031"
                                 y3="-0.546776"
                                 z3="-0.112469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.701957"
                                 y3="0.259694"
                                 z3="-0.754099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.966629"
                                 y3="1.797248"
                                 z3="-0.684207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.252834"
                                 y3="0.015854"
                                 z3="1.310134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.57771"
                                 y3="-2.067373"
                                 z3="-0.001573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.593353"
                                 y3="-0.061829"
                                 z3="0.071203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.319004"
                                 y3="2.318654"
                                 z3="0.727341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.508866"
                                 y3="1.541297"
                                 z3="1.335631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.450751"
                                 y3="-0.12922"
                                 z3="-2.236152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.190126"
                                 y3="-0.436321"
                                 z3="-0.998983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.235211"
                                 y3="-2.387429"
                                 z3="0.711686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.903317"
                                 y3="-1.566269"
                                 z3="0.12679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.822374"
                                 y3="0.909848"
                                 z3="0.308566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.982445"
                                 y3="1.460817"
                                 z3="-0.48494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.79745"
                                 y3="2.037766"
                                 z3="-1.376939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.074191"
                                 y3="2.321734"
                                 z3="-1.073599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.432856"
                                 y3="-0.213027"
                                 z3="2.020201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.144767"
                                 y3="-0.521603"
                                 z3="1.690847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.550462"
                                 y3="-2.511566"
                                 z3="-1.015079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.401171"
                                 y3="-2.574184"
                                 z3="0.539116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.484794"
                                 y3="0.283714"
                                 z3="1.117933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.557334"
                                 y3="3.398365"
                                 z3="0.671462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.439409"
                                 y3="2.233313"
                                 z3="1.397192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.685852"
                                 y3="1.869316"
                                 z3="2.378227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.432245"
                                 y3="1.778748"
                                 z3="0.771193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.46407"
                                 y3="0.367433"
                                 z3="-2.601547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.312043"
                                 y3="-1.21701"
                                 z3="-2.372876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.291405"
                                 y3="0.192712"
                                 z3="-2.874709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.051542"
                                 y3="-0.938046"
                                 z3="-1.972544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.04083"
                                 y3="-0.928391"
                                 z3="-0.490378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.481415"
                                 y3="0.60918"
                                 z3="-1.196428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.016862"
                                 y3="-3.458527"
                                 z3="0.629373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.315883"
                                 y3="-2.145315"
                                 z3="1.791034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.632025"
                                 y3="2.13761"
                                 z3="-1.280548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.511743"
                                 y3="0.619663"
                                 z3="-0.96832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.682232"
                                 y3="1.981311"
                                 z3="0.185428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H22O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O3/c1-10(15)17-12-11(16)6-9-13(2)7-4-5-8-14(12,13)3/h12H,4-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,12,11,10,14,7,6,8,16,15,9,4,5,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:39OO1O1CCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s5;s6;s7s10;s5;s4;s8;s2s9s14;s1s3;s16;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.748363 0.000000 2.334374 3.383690 0.000000 3.862166 4.189880 5.144183 0.000000 2.470805 3.582873 4.204545 1.593263 0.000000 2.924114 4.874243 4.510331 2.593183 1.561733 0.000000 4.433417 4.978328 5.098955 1.566242 2.593402 2.967336 0.000000 4.320247 3.575671 5.392684 1.561939 2.597784 3.971738 2.552685 0.000000 1.476049 2.458649 2.750499 2.563384 1.569181 2.541723 3.105119 2.956521 0.000000 3.687346 5.575314 4.502216 3.045260 2.610503 1.545477 2.552366 4.453704 3.123192 0.000000 4.711443 5.979539 5.378407 2.609082 3.045390 2.554164 1.546990 3.959503 3.713833 1.545986 0.000000 2.873991 3.677494 5.045454 2.614261 1.552688 2.527042 3.980539 3.165409 2.533492 3.940589 4.447932 0.000000 5.058846 5.474276 6.598428 1.555274 2.595263 3.167310 2.532785 2.501008 3.949716 3.751157 3.134567 3.021436 0.000000 3.836654 2.453015 4.394675 2.625977 3.061640 4.471578 3.194481 1.553537 2.550520 4.829293 4.581889 3.719639 3.932523 0.000000 2.468850 1.255444 3.262463 3.008484 2.585926 3.932895 3.723534 2.534379 1.537045 4.515750 4.770876 3.079303 4.393225 1.520741 0.000000 1.405454 3.136726 1.250585 4.976041 3.738030 4.016170 5.249771 5.321726 2.443160 4.394442 5.465868 4.274178 6.298572 4.514794 3.137989 0.000000 2.393541 4.050136 2.470256 6.242834 4.843425 4.964497 6.647474 6.602809 3.756819 5.505531 6.742260 5.024757 7.437012 5.833484 4.361020 1.509630 0.000000 3.873272 5.685172 5.607093 2.879764 2.179352 1.108147 3.393503 4.334984 3.495905 2.176190 2.847917 2.692150 2.864176 5.136662 4.748096 5.045384 5.876710 0.000000 2.504308 4.906437 4.212725 3.542341 2.179032 1.105964 3.968092 4.761730 2.727189 2.189282 3.512992 2.738705 4.161909 5.038788 4.184856 3.506265 4.188555 1.772646 0.000000 4.156712 4.511718 4.350714 2.212260 2.907648 3.401822 1.108578 2.747208 2.815489 2.844971 2.168891 4.368992 3.500476 2.806170 3.297571 4.722026 6.197013 4.091401 4.224048 0.000000 5.484968 5.705554 6.064783 2.181724 3.543375 3.970168 1.108759 2.776573 4.099778 3.511241 2.187717 4.778390 2.691564 3.592434 4.463696 6.290193 7.711108 4.216271 5.015492 1.770405 0.000000 4.588615 3.643835 5.969420 2.193052 2.909975 4.360759 3.505395 1.106908 3.431787 5.140100 4.782267 2.894124 2.644882 2.174169 2.866790 5.707872 6.831832 4.570379 5.054067 3.809204 3.718037 0.000000 5.355309 4.492964 6.215865 2.183881 3.548323 4.760656 2.706431 1.107831 3.936756 5.014616 4.193235 4.181399 2.749301 2.180835 3.479303 6.283077 7.621055 5.030490 5.655590 2.950646 2.468301 1.772893 0.000000 2.102085 3.109919 2.383982 2.823538 2.216632 2.764981 2.757408 3.321871 1.107623 2.747222 3.254367 3.506515 4.301723 2.796149 2.140085 2.551744 4.023473 3.809163 3.044471 2.176745 3.761712 4.062708 4.102609 0.000000 4.438713 6.574537 5.203595 4.038325 3.551781 2.179529 3.511838 5.507058 4.118095 1.107113 2.189803 4.703467 4.490124 5.935069 5.567680 5.050372 5.981681 2.470796 2.530629 3.857038 4.350315 6.145873 6.033317 3.751090 0.000000 3.298484 5.204620 3.590732 3.491610 2.931238 2.190967 2.865871 4.663494 2.844736 1.108905 2.182963 4.333922 4.520514 4.675775 4.225359 3.684548 4.867439 3.094886 2.499202 2.712869 3.872306 5.437588 5.262778 2.175563 1.770250 0.000000 5.422051 6.654702 5.671924 3.554174 4.042053 3.512752 2.182578 4.731696 4.450266 2.189886 1.107216 5.502937 4.120170 5.186798 5.454755 5.961932 7.268479 3.862500 4.352075 2.456488 2.529741 5.656480 4.817475 3.762376 2.554328 2.478191 0.000000 5.435880 6.721702 6.370973 2.912867 3.476854 2.863179 2.188438 4.339253 4.481423 2.181561 1.107972 4.644758 2.845817 5.251819 5.513755 6.331609 7.527056 2.711847 3.869705 3.086219 2.493997 5.013848 4.479396 4.206964 2.479596 3.091209 1.774222 0.000000 2.438986 3.691960 4.762544 3.563836 2.187302 2.787017 4.775607 4.105729 2.710087 4.250660 5.071260 1.103211 4.070305 4.365292 3.372827 3.784781 4.249056 3.066619 2.538433 5.029495 5.677916 3.855367 5.169766 3.720480 4.897470 4.504187 6.080774 5.343075 0.000000 3.327356 3.226538 5.345927 2.852129 2.225562 3.516509 4.341795 2.819239 2.850913 4.808975 5.117354 1.105088 3.283355 3.300046 2.801323 4.640929 5.401637 3.713744 3.777222 4.643633 5.002176 2.247926 3.832241 3.882379 5.667489 5.112178 6.142748 5.347466 1.779073 0.000000 3.846701 4.753141 6.035876 2.927152 2.202027 2.734651 4.297503 3.666724 3.506494 4.182721 4.585614 1.103673 2.742111 4.542566 4.113370 5.250781 5.927274 2.429737 3.042752 4.913733 4.978905 3.292181 4.532273 4.370853 4.787720 4.810311 5.687602 4.515674 1.785172 1.788380 0.000000 5.239881 5.435125 7.011681 2.213614 2.905123 3.672670 3.510532 2.707820 4.269651 4.571341 4.169612 2.736385 1.103972 4.151809 4.521369 6.566663 7.579214 3.283740 4.505429 4.368960 3.688163 2.376120 3.067306 4.852774 5.294137 5.313744 5.190782 3.879948 3.802558 2.782614 2.278288 0.000000 5.982700 6.137302 7.312460 2.190655 3.553754 4.113075 2.707466 2.757385 4.747837 4.408455 3.432285 4.071249 1.106575 4.249292 5.023184 7.149895 8.371457 3.823197 5.161171 3.690025 2.392937 2.997280 2.541058 4.953497 5.122347 5.150682 4.229897 3.048038 5.141043 4.186998 3.808050 1.782021 0.000000 5.248973 6.154543 6.848563 2.226769 2.836050 2.828078 2.853822 3.495098 4.319824 3.361430 2.868103 3.288037 1.103135 4.812318 5.070440 6.487924 7.545907 2.215667 3.815377 3.901195 3.119032 3.674306 3.783232 4.603587 3.869193 4.314913 3.872857 2.289506 4.195194 3.842385 2.790379 1.783551 1.782015 0.000000 4.613418 2.580472 5.071339 3.573313 4.031856 5.505989 4.205506 2.208181 3.490194 5.930426 5.645914 4.417486 4.697877 1.103434 2.149193 5.201588 6.416189 6.125867 6.026593 3.816982 4.443889 2.461191 2.576256 3.802896 7.035399 5.761490 6.224875 6.272599 5.027605 3.761127 5.227016 4.747410 4.911242 5.667251 0.000000 4.180945 3.093404 4.214319 2.956742 3.522900 4.700435 2.941716 2.193564 2.850516 4.697309 4.313661 4.505669 4.355012 1.109107 2.142767 4.623893 6.054739 5.452455 5.312162 2.243632 3.263290 3.087490 2.469748 2.644680 5.790253 4.398040 4.698810 5.113713 5.120254 4.266135 5.309159 4.806854 4.534421 5.150996 1.784573 0.000000 2.521360 4.617496 3.279597 6.273943 4.752591 4.649633 6.770897 6.816084 3.987266 5.345754 6.701531 4.766630 7.296996 6.276981 4.810942 2.165229 1.101742 5.431248 3.716553 6.486406 7.862920 6.967315 7.868395 4.369749 5.685885 4.874015 7.305764 7.364939 3.861930 5.291723 5.528484 7.389762 8.300448 7.276277 6.930653 6.585138 0.000000 2.820064 3.744817 3.037803 6.589552 5.230501 5.610703 7.163480 6.725786 4.110817 6.305509 7.446244 5.176347 7.773984 5.865032 4.358704 2.137431 1.105148 6.479499 4.892742 6.705437 8.185096 6.823277 7.762822 4.547706 6.873410 5.719565 8.035321 8.214398 4.372037 5.349304 6.123164 7.787054 8.704677 7.996419 6.276003 6.210081 1.782008 0.000000 3.315649 4.876686 2.658368 7.073206 5.730285 5.718372 7.295418 7.457458 4.572352 6.035089 7.295784 6.055238 8.319964 6.598794 5.183528 2.149946 1.100004 6.665617 4.931997 6.750986 8.354207 7.776480 8.429248 4.622758 6.416888 5.269069 7.688275 8.138113 5.307045 6.458867 6.946068 8.543462 9.220352 8.392699 7.180153 6.677437 1.810097 1.792843 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H22O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.828858"
                                 y3="-0.361055"
                                 z3="0.560217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.798264"
                                 y3="2.324733"
                                 z3="-0.022106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.891737"
                                 y3="-0.509228"
                                 z3="-1.512857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.923176"
                                 y3="0.401088"
                                 z3="0.052569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.627545"
                                 y3="-0.191564"
                                 z3="0.765726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.726668"
                                 y3="-1.746033"
                                 z3="0.87891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.200057"
                                 y3="-0.356651"
                                 z3="-1.289922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.748411"
                                 y3="1.925534"
                                 z3="-0.239279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.624236"
                                 y3="0.166298"
                                 z3="-0.110235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.024405"
                                 y3="-2.463524"
                                 z3="-0.457152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.291786"
                                 y3="-1.893047"
                                 z3="-1.134184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.416099"
                                 y3="0.392651"
                                 z3="2.188689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.175275"
                                 y3="0.261169"
                                 z3="0.964462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.449312"
                                 y3="2.300063"
                                 z3="-1.00449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.771656"
                                 y3="1.678161"
                                 z3="-0.344847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.943752"
                                 y3="-0.585178"
                                 z3="-0.265664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.15774"
                                 y3="-0.913562"
                                 z3="0.56943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.525554"
                                 y3="-1.990291"
                                 z3="1.606995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.217514"
                                 y3="-2.123915"
                                 z3="1.313514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.410747"
                                 y3="-0.127061"
                                 z3="-2.033712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.145104"
                                 y3="0.03511"
                                 z3="-1.717422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.766558"
                                 y3="2.485758"
                                 z3="0.715217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.622451"
                                 y3="2.275539"
                                 z3="-0.823095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.550931"
                                 y3="-0.309007"
                                 z3="-1.108003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.145955"
                                 y3="-3.548369"
                                 z3="-0.272667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.160404"
                                 y3="-2.364656"
                                 z3="-1.145191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.434989"
                                 y3="-2.357802"
                                 z3="-2.128881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.183306"
                                 y3="-2.159097"
                                 z3="-0.532509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.547315"
                                 y3="0.041809"
                                 z3="2.595899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.394047"
                                 y3="1.497495"
                                 z3="2.1960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.216185"
                                 y3="0.060613"
                                 z3="2.87258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.088953"
                                 y3="0.885304"
                                 z3="1.870971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.074759"
                                 y3="0.597494"
                                 z3="0.414622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.352828"
                                 y3="-0.778916"
                                 z3="1.286337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.312879"
                                 y3="3.394045"
                                 z3="-1.050934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.506004"
                                 y3="1.926021"
                                 z3="-2.047081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.883316"
                                 y3="-1.525752"
                                 z3="1.443358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.595234"
                                 y3="0.029667"
                                 z3="0.943958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.907653"
                                 y3="-1.432019"
                                 z3="-0.04607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H22O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O3/c1-10(15)17-12-11(16)6-9-13(2)7-4-5-8-14(12,13)3/h12H,4-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,12,11,10,14,7,6,8,16,15,9,4,5,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:39OO1O1CCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s5;s6;s7s10;s5;s4;s8;s2s9s14;s1s3;s16;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7044276 0.3908318 0.3290321</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 10121 LenP2D= 33698.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 214 RedAO= T EigKep= 1.24D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 212 213 213 213 213 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-770.923049269286</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.069126968236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146077698950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.165572623270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096445655034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.412914115664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.752658507606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.303410574193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.890496458529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.351904688451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048494114258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.368516694555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016612006104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.368894619129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000377924574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.368909249194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014630065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.368920368014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011118819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369306181903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000385813890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369307248852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001066949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369307181478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000067374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369307315322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369307339278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369307340646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369307340791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369307340805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.369307340813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-771.369307341</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.674837042216e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.531536348856e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.625958019069e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754539.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158944 IEndB=      158944 NGot=   939524096 MDV=   674738638</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674738638 LenY=   674692401</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523488 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=269606919.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 9.69D-15 1.00D-09 XBig12= 1.73D+02 3.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 8.77D+01 3.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 1.89D-01 4.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 6.86D-05 9.78D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 4.05D-09 4.93D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 2.96D-13 5.24D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 2.37D-16 1.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.30D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 528 with 120 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 151.83 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">173.375 -0.206 146.013 2.601 -0.323 136.102</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">271.742 9.721 234.436 1.296 1.527 255.478</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">PT3428.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T17:23:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.80250 -18.76030 -18.75790 -10.02859 -9.99061 -9.96253 -9.92807 -9.92393 -9.90952 -9.90705 -9.90413 -9.89788 -9.89520 -9.89399 -9.89284 -9.88887 -9.88198 -1.00735 -0.95583 -0.92795 -0.78808 -0.72560 -0.71831 -0.68935 -0.68269 -0.64798 -0.62427 -0.60317 -0.58335 -0.54952 -0.53037 -0.51055 -0.48684 -0.46381 -0.44047 -0.43234 -0.42594 -0.41745 -0.40987 -0.40406 -0.40063 -0.38810 -0.38052 -0.37480 -0.36727 -0.36149 -0.35683 -0.34848 -0.34216 -0.33666 -0.33350 -0.32617 -0.32307 -0.31048 -0.30920 -0.30674 -0.30218 -0.29639 -0.29405 -0.26632 -0.25859 -0.25768 -0.25611 -0.22633 -0.20126</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.06777 -0.04205 0.04757 0.06888 0.07188 0.07722 0.09548 0.10166 0.10371 0.10814 0.11298 0.11468 0.11542 0.12817 0.13539 0.13834 0.14316 0.14661 0.14842 0.15808 0.16382 0.16573 0.16793 0.17045 0.18006 0.18307 0.18920 0.19370 0.19575 0.20137 0.20623 0.20957 0.21441 0.21995 0.22699 0.22876 0.23309 0.23654 0.24785 0.25642 0.26441 0.26581 0.27949 0.28467 0.28662 0.30191 0.31058 0.31514 0.32619 0.33573 0.34339 0.34808 0.35683 0.36636 0.37499 0.38106 0.38826 0.39642 0.40903 0.41579 0.42325 0.43136 0.45451 0.45827 0.46503 0.47490 0.48084 0.49086 0.49571 0.51452 0.53043 0.54188 0.54668 0.55220 0.56158 0.57353 0.59220 0.60947 0.61879 0.63296 0.63581 0.64805 0.70152 0.72901 0.74672 0.76590 0.77354 0.82095 0.84690 0.86391 0.87644 0.88059 0.88963 0.91869 0.92657 0.93138 0.94074 0.95290 0.99207 0.99638 1.00525 1.03031 1.04040 1.04514 1.06040 1.07480 1.08460 1.10540 1.10627 1.11829 1.13865 1.14310 1.14671 1.16731 1.18632 1.18813 1.21171 1.22129 1.23424 1.24582 1.28838 1.30158 1.32704 1.34697 1.37050 1.39207 1.45331 1.45753 1.49771 1.65527 1.70904 1.82072 22.37907 22.41586 22.52355 22.58125 22.59986 22.60994 22.62987 22.64657 22.65521 22.67430 22.68110 22.69745 22.70978 22.73735 41.52611 41.54668 41.56321</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.285345 -0.180759 -0.248005 0.361968 0.295281 -0.472877 -0.490736 -0.489824 -0.164288 -0.430144 -0.417370 -0.808915 -0.802049 -0.546443 0.164179 0.306333 -0.766718 0.198093 0.226234 0.209233 0.200289 0.220046 0.214347 0.277427 0.205847 0.216184 0.205985 0.204085 0.252302 0.224567 0.220481 0.229032 0.214419 0.223636 0.249338 0.236035 0.242636 0.263096 0.242400</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.285345 -0.180759 -0.248005 0.361968 0.295281 -0.048550 -0.081214 -0.055431 0.113139 -0.008113 -0.007300 -0.111564 -0.134963 -0.061070 0.164179 0.306333 -0.018587</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">-1.36551402e+00 -6.28938007e-01 4.56898312e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.73374950e+02 -2.05853637e-01 1.46012718e+02 2.60134468e+00 -3.23104505e-01 1.36102008e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-26.2945 -16.0223 -0.0005 -0.0004 0.0006 14.7306 35.2373 48.7327 69.3252</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">34.9219 48.1961 69.2602 82.4480 93.8902 135.7209 158.3397 175.5190 189.1093 227.6953 238.9246 241.9663 262.5175 298.9477 320.6854 327.8181 338.6774 357.3221 367.1554 424.2524 435.3914 442.1460 472.0876 483.8169 516.4987 550.2573 553.9020 568.2639 624.3683 641.4463 696.2915 758.2448 800.0544 821.8376 827.7228 851.6128 873.1090 881.7528 898.1830 919.1412 934.7763 955.2104 980.5102 992.3025 998.5875 1006.7425 1013.3793 1024.6347 1041.4175 1062.1941 1067.8569 1102.4286 1124.6872 1126.8888 1146.4801 1162.1335 1183.3463 1199.5549 1200.6625 1207.2101 1236.0240 1245.5145 1262.0852 1274.2623 1285.1839 1307.1833 1322.9374 1333.7194 1335.9992 1338.2317 1342.7135 1351.1391 1381.9582 1382.7836 1394.4932 1450.6875 1453.1541 1454.0933 1457.5961 1461.0035 1469.8966 1472.6811 1478.3563 1481.0860 1484.6843 1491.1306 1496.8650 1640.3356 1657.9292 2967.8782 2972.2705 2979.4072 2980.8579 2982.3498 2983.4480 2985.0932 2992.0274 2999.9690 3007.5095 3017.8790 3028.4020 3035.6021 3039.6425 3047.0501 3069.0649 3074.3715 3081.1733 3090.1972 3095.8813 3100.1323 3139.7853</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">5.4447 3.6822 1.2592 2.6910 5.7786 3.6036 1.9135 2.6370 1.3680 1.5720 2.0674 4.1525 2.2309 3.2605 3.3658 2.6842 2.2969 2.6014 2.0687 2.5329 3.4528 2.6519 3.3203 3.6760 2.4530 3.1330 1.9572 3.9980 3.7715 4.7906 2.9699 1.9843 1.6215 2.6944 2.9807 2.3833 2.6785 2.2522 1.8721 2.0835 1.7060 2.0846 2.6480 1.6457 1.8615 2.0254 1.8112 2.0585 1.6536 1.5468 1.9207 1.4732 2.7206 2.1146 2.7099 1.7623 1.8800 2.9548 2.1565 2.2554 1.6378 1.7435 1.5400 1.2896 1.6047 1.3323 1.3743 1.4618 1.3886 1.4859 1.4249 1.4625 1.2267 1.2183 1.1995 1.0853 1.0577 1.0540 1.0701 1.0726 1.0672 1.0817 1.0698 1.0561 1.0862 1.0635 1.0582 10.1059 9.8957 1.0595 1.0630 1.0552 1.0622 1.0593 1.0622 1.0471 1.0409 1.0800 1.0373 1.0984 1.0956 1.1008 1.1003 1.1016 1.0976 1.0970 1.0977 1.0982 1.0986 1.0956 1.1020</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0039 0.0050 0.0036 0.0108 0.0300 0.0391 0.0283 0.0479 0.0288 0.0480 0.0695 0.1432 0.0906 0.1717 0.2039 0.1700 0.1552 0.1957 0.1643 0.2686 0.3856 0.3054 0.4360 0.5070 0.3856 0.5589 0.3538 0.7607 0.8663 1.1614 0.8483 0.6722 0.6115 1.0722 1.2032 1.0184 1.2030 1.0317 0.8898 1.0371 0.8783 1.1206 1.4999 0.9547 1.0937 1.2095 1.0959 1.2733 1.0566 1.0282 1.2905 1.0549 2.0276 1.5821 2.0986 1.4023 1.5511 2.5050 1.8316 1.9366 1.4742 1.5936 1.4453 1.2338 1.5617 1.3413 1.4171 1.5321 1.4603 1.5678 1.5135 1.5731 1.3803 1.3725 1.3743 1.3458 1.3159 1.3130 1.3395 1.3489 1.3585 1.3822 1.3775 1.3649 1.4107 1.3932 1.3970 16.0211 16.0261 5.4984 5.5329 5.5188 5.5607 5.5510 5.5707 5.4975 5.4905 5.7266 5.5280 5.8941 5.9203 5.9767 5.9897 6.0260 6.0913 6.1088 6.1402 6.1787 6.2036 6.2036 6.4007</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.6348 2.6535 1.3583 2.7084 2.0948 3.8720 0.1793 1.5905 0.4084 0.2076 1.5307 2.9732 0.0930 0.5841 3.6210 1.0121 0.9502 1.3826 0.3179 2.1077 3.8673 1.1060 4.6053 0.6018 2.2054 1.2222 4.7505 7.2717 7.5959 8.3629 2.7487 1.8889 6.6869 1.4230 11.2915 5.0980 6.9263 8.7254 1.8095 22.3836 7.8325 1.1366 49.3946 11.0757 43.9508 53.4306 16.0709 33.4223 9.4931 1.4191 7.5769 0.8406 17.3569 8.1801 0.5392 8.9106 11.0427 194.3290 52.4391 75.1375 5.1266 21.6428 23.9360 3.8381 4.3409 10.7305 10.0654 1.7932 1.7209 2.5648 0.2204 2.3646 21.5571 58.6448 29.1348 19.6426 20.3596 16.4475 7.8308 6.3235 16.4588 3.7830 13.5578 10.5599 8.0456 20.6759 2.0925 141.9748 161.8237 30.8682 27.2847 5.9866 18.7268 11.1790 27.1767 38.8891 44.1449 14.0366 2.2169 46.0824 56.7986 26.9334 39.2463 72.2749 34.7887 16.6804 39.1936 31.5808 18.5372 7.5752 10.6320</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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</module>
