<?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-KIMIK2081</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255826</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.75089"
                        y3="-0.62196"
                        z3="1.0130"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.24462"
                        y3="-0.05519"
                        z3="-1.11694"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.67166"
                        y3="0.27005"
                        z3="0.06333"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.92141"
                        y3="-0.1508"
                        z3="0.89788"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.8238"
                        y3="-0.45588"
                        z3="-1.28838"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.70754"
                        y3="0.43756"
                        z3="0.72321"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.02725"
                        y3="1.6327"
                        z3="0.13102"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.68726"
                        y3="-1.06195"
                        z3="-0.13791"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5049"
                        y3="-1.78217"
                        z3="-0.84999"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.97149"
                        y3="0.25125"
                        z3="-2.06359"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.24731"
                        y3="-0.1930"
                        z3="-1.29818"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.74881"
                        y3="1.05214"
                        z3="1.35512"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.53217"
                        y3="-0.98713"
                        z3="2.12483"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.92966"
                        y3="-0.06787"
                        z3="0.05232"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.03803"
                        y3="-1.1663"
                        z3="0.58562"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.02373"
                        y3="-0.03883"
                        z3="0.35689"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.11006"
                        y3="-0.55505"
                        z3="-1.86137"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.76686"
                        y3="0.3547"
                        z3="1.82074"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.35617"
                        y3="2.08276"
                        z3="-0.78654"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.40673"
                        y3="2.39733"
                        z3="0.80497"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.43471"
                        y3="-1.71205"
                        z3="0.32705"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.88794"
                        y3="-2.39994"
                        z3="-0.18677"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.81506"
                        y3="-2.41474"
                        z3="-1.68977"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.85033"
                        y3="1.34372"
                        z3="-2.0686"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.99342"
                        y3="-0.07335"
                        z3="-3.11414"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.91495"
                        y3="-0.78714"
                        z3="-1.94038"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.83577"
                        y3="0.66309"
                        z3="-0.94044"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.23134"
                        y3="1.62448"
                        z3="2.13237"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.71118"
                        y3="0.73317"
                        z3="1.77046"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.95855"
                        y3="1.73985"
                        z3="0.52692"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.98926"
                        y3="-0.39112"
                        z3="2.86612"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.88889"
                        y3="-1.83255"
                        z3="1.85315"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.41811"
                        y3="-1.39521"
                        z3="2.62287"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.87812"
                        y3="-1.77959"
                        z3="-0.31901"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.29452"
                        y3="-1.80093"
                        z3="1.45315"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.03647"
                        y3="-0.41891"
                        z3="0.18222"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.06244"
                        y3="0.64247"
                        z3="1.21627"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.73916"
                        y3="0.56207"
                        z3="-0.5204"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
               </bondArray>
               <formula concise="C14H22O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</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/C14H22O2/c1-4-16-12(15)11-8-14(11)10-6-5-9(7-10)13(14,2)3/h9-11H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,15,11,10,9,7,8,5,6,14,4,3,2,1/E:(2,3)/CRV:12.3,15.1/rA:38OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3s6;s4;s5s8;s5;s8s10;s4;s4;s1s2s6;s1;s15;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/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-9755.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=000255826.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000255826</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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="38">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="38">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="38">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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">14 15 14 4 5 6 7 8 12 13 9 10 17 7 14 18 19 20 9 11 21 22 23 11 24 25 26 27 28 29 30 31 32 33 16 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.38 1.4614 1.211 1.5606 1.5418 1.5381 1.5089 1.5778 1.53 1.535 1.5541 1.5551 1.1001 1.5228 1.4829 1.1023 1.0915 1.0876 1.5568 1.554 1.0943 1.0964 1.0962 1.5527 1.0992 1.0998 1.1005 1.0987 1.0952 1.0956 1.0967 1.0952 1.0965 1.0952 1.515 1.1046 1.1051 1.0957 1.0974 1.1008</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">14 4 4 4 5 5 3 3 3 8 8 12 3 3 3 9 9 10 3 3 7 7 14 3 3 6 6 19 4 4 4 9 9 11 5 5 5 8 8 22 5 5 5 11 11 24 8 8 8 10 10 26 4 4 4 28 28 29 4 4 4 31 31 32 1 1 2 1 1 1 16 16 34 15 15 15 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">15 5 6 7 6 7 8 12 13 12 13 13 9 10 17 10 17 17 14 18 14 18 18 19 20 19 20 20 9 11 21 11 21 21 8 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 6 6 16 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">118.0417 105.2381 121.2006 124.1644 121.0562 120.4425 101.1501 112.3874 111.7958 112.8135 109.4609 109.0641 101.4057 107.2035 114.5382 101.844 116.2336 114.0699 120.516 117.8569 119.2887 118.1753 112.3642 118.9905 120.9108 118.7502 118.6303 110.7064 101.4653 110.0084 113.3077 101.0044 115.9921 113.7825 93.8451 113.8838 113.6024 114.2888 113.7332 107.307 103.3313 111.8929 110.8976 112.1594 111.7195 106.9293 103.4098 110.6363 112.6819 111.4245 112.1886 106.6028 111.5589 111.0645 111.7625 107.3451 107.373 107.5085 111.7279 111.7632 111.184 107.2451 107.2159 107.4558 121.4384 108.2005 130.3596 109.8775 108.5917 100.8803 112.567 113.2603 110.9579 111.5485 111.5164 111.0009 107.9145 107.5324 107.118</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">15 15 14 14 14 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 4 4 5 5 3 3 3 12 12 12 13 13 13 3 3 3 8 8 8 13 13 13 3 3 3 8 8 8 12 12 12 3 3 3 10 10 10 17 17 17 3 3 3 9 9 9 17 17 17 14 14 18 18 3 3 7 7 18 18 4 4 4 11 11 11 21 21 21 4 4 4 9 9 9 21 21 21 5 5 5 24 24 24 25 25 25 1 1 1 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">14 14 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">2 6 16 34 35 8 12 13 8 12 13 8 12 13 9 10 17 9 10 17 9 10 17 14 18 14 18 19 20 19 20 9 11 21 9 11 21 9 11 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8 22 23 8 22 23 8 22 23 11 24 25 11 24 25 11 24 25 19 20 19 20 1 2 1 2 1 2 5 22 23 5 22 23 5 22 23 10 26 27 10 26 27 10 26 27 8 26 27 8 26 27 8 26 27 36 37 38 36 37 38 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">-1.6137 178.8021 -77.7183 45.797 162.4727 1.8839 122.4542 -114.5098 144.0761 -95.3536 27.6824 -143.1549 -22.5846 100.4514 34.0156 -72.3432 160.0172 -108.2442 145.397 17.7574 -179.3481 74.2931 -53.3465 -137.9217 6.2794 -1.5856 142.6155 141.9371 -1.4714 1.8247 -141.5838 -37.1445 69.1836 -162.1941 -157.4127 -51.0846 77.5377 80.9561 -172.7159 -44.0936 71.0156 -169.2697 -49.2108 -175.3962 -55.6815 64.3774 -53.5408 66.1739 -173.7672 -68.2774 51.9029 171.9772 -179.5121 -59.3318 60.7425 56.6254 176.8057 -63.12 -55.2757 63.4511 -173.2827 55.2481 173.9749 -62.7589 179.8533 -61.4199 61.8463 72.1721 -48.6906 -167.9887 -33.8764 -154.7392 85.9627 -159.9154 79.2218 -40.0763 -0.9022 138.4714 -143.5908 -4.2173 140.3336 -39.2008 -150.3699 30.0956 -5.6645 174.801 56.9208 -61.4733 174.8197 -56.3517 -174.7459 61.5472 -179.8463 61.7595 -61.9474 -69.5207 171.0699 51.8402 37.1167 -82.2926 158.4776 162.1172 42.7078 -76.522 -2.0303 116.8354 -123.7232 118.6513 -122.483 -3.0416 -121.3041 -2.4384 117.003 -171.4602 -50.7186 68.6379 67.3829 -171.8756 -52.5191 -59.5047 61.2368 -179.4066</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">228</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 9870 NPrTT= 49230 LenC2= 9195 LenP2D= 30509.</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= 204 RedAO= T EigKep= 1.25D-03 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 7 out of a maximum of 228</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="108">0.00246 0.00305 0.00373 0.00460 0.00606 0.00729 0.00924 0.01589 0.01822 0.01947 0.02011 0.02269 0.02418 0.02856 0.03080 0.03341 0.03741 0.03836 0.03986 0.04205 0.04423 0.04459 0.04652 0.04980 0.05049 0.05130 0.05285 0.05298 0.05412 0.05516 0.05561 0.05598 0.05631 0.05772 0.05817 0.05848 0.06018 0.06387 0.06758 0.06802 0.07331 0.07352 0.08333 0.08711 0.09462 0.09684 0.10465 0.10736 0.11713 0.12448 0.13371 0.13786 0.15716 0.15877 0.15983 0.16000 0.16000 0.16000 0.16029 0.16076 0.16122 0.16228 0.16801 0.17808 0.17890 0.21670 0.22220 0.22726 0.23744 0.23889 0.24937 0.25139 0.25463 0.25818 0.27029 0.27194 0.27534 0.28581 0.29329 0.29701 0.30383 0.30861 0.33129 0.33217 0.33481 0.33591 0.33617 0.33646 0.33688 0.33726 0.33805 0.33927 0.33997 0.34074 0.34112 0.34163 0.34184 0.34202 0.34216 0.34233 0.34325 0.34368 0.34624 0.35011 0.36964 0.38738 0.49661 0.89813</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.57420920D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00220420 0.00000309 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000214 0.00000116 0.00000116</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">2.65486 2.82474 2.37880 2.99006 2.91829 2.96240 2.85999 2.98918 2.92500 2.93413 2.93694 2.95202 2.07852 2.91999 2.80053 2.06380 2.06995 2.06748 2.94510 2.94288 2.08578 2.08430 2.08802 2.97394 2.08745 2.08822 2.08984 2.08374 2.09125 2.09088 2.08477 2.08930 2.08562 2.09074 2.89403 2.08648 2.08288 2.09007 2.08540 2.08393 2.03090 1.84278 2.10028 2.16162 2.11251 2.10984 1.74981 1.96663 1.97820 1.98053 1.90293 1.88459 1.76478 1.87877 1.98536 1.77447 2.04678 1.98780 2.11549 2.02907 2.07843 2.05317 1.98425 2.04834 2.09188 2.01742 2.03336 2.01046 1.78422 1.94127 1.95251 1.75319 2.03032 1.98467 1.64391 1.98115 1.97148 1.99520 1.96474 1.89928 1.80020 1.94584 1.93025 1.96664 1.94455 1.87707 1.79676 1.91166 1.97699 1.93682 1.97362 1.86843 1.93307 1.93009 1.96256 1.87309 1.87422 1.88747 1.94711 1.96062 1.91672 1.87823 1.87191 1.88597 2.14195 1.92382 2.21739 1.93215 1.89581 1.80802 1.94096 1.95584 1.92605 1.91611 1.93570 1.93159 1.88925 1.88855 1.90149 -0.02239 3.12633 -1.51818 0.61767 2.66543 0.01416 2.12525 -2.01111 2.48511 -1.68698 0.45984 -2.53350 -0.42242 1.72441 0.60575 -1.24759 2.81586 -1.85941 2.57044 0.35070 -3.10811 1.32173 -0.89800 -2.42357 0.11328 -0.05552 2.48133 2.54265 -0.04344 0.08018 -2.50591 -0.63066 1.22734 -2.81529 -2.73175 -0.87375 1.36680 1.45034 -2.97484 -0.73429 1.28416 -2.92478 -0.81289 -3.02553 -0.95129 1.16060 -0.91410 1.16014 -3.01115 -1.17188 0.93890 3.03827 -3.10452 -0.99374 1.10563 1.01955 3.13033 -1.05349 -0.96583 1.10804 -3.00226 0.96897 3.04284 -1.06746 -3.13477 -1.06090 1.11199 1.27475 -0.83994 -2.92752 -0.57178 -2.68647 1.50913 -2.79012 1.37838 -0.70921 -0.03395 2.40967 -2.54929 -0.10567 2.35492 -0.77917 -2.73486 0.41424 -0.19614 2.95296 0.99254 -1.06986 3.03456 -1.00805 -3.07045 1.03397 3.12491 1.06251 -1.11625 -1.20347 3.01826 0.93391 0.67484 -1.38661 2.81222 2.85654 0.79509 -1.28927 -0.06406 1.97963 -2.20370 2.03644 -2.20305 -0.10320 -2.13505 -0.09136 2.00849 -3.06211 -0.97507 1.13749 1.11180 -3.08435 -0.97179 -1.05318 1.03385 -3.13677</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">0.000541 0.000067 0.009620 0.002205</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">-3.939085e-06</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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">14 15 14 4 5 6 7 8 12 13 9 10 17 7 14 18 19 20 9 11 21 22 23 11 24 25 26 27 28 29 30 31 32 33 16 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4049 1.4948 1.2588 1.5823 1.5443 1.5676 1.5134 1.5818 1.5478 1.5527 1.5542 1.5621 1.0999 1.5452 1.482 1.0921 1.0954 1.0941 1.5585 1.5573 1.1037 1.103 1.1049 1.5737 1.1046 1.105 1.1059 1.1027 1.1066 1.1064 1.1032 1.1056 1.1037 1.1064 1.5315 1.1041 1.1022 1.106 1.1035 1.1028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0002|-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</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">14 4 4 4 5 5 3 3 3 8 8 12 3 3 3 9 9 10 3 3 7 7 14 3 3 6 6 19 4 4 4 9 9 11 5 5 5 8 8 22 5 5 5 11 11 24 8 8 8 10 10 26 4 4 4 28 28 29 4 4 4 31 31 32 1 1 2 1 1 1 16 16 34 15 15 15 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">15 5 6 7 6 7 8 12 13 12 13 13 9 10 17 10 17 17 14 18 14 18 18 19 20 19 20 20 9 11 21 11 21 21 8 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 6 6 16 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">116.3619 105.5836 120.3372 123.8515 121.0377 120.8851 100.257 112.6794 113.3428 113.4763 109.03 107.9791 101.1145 107.6457 113.7529 101.6695 117.2718 113.8926 121.2087 116.2569 119.085 117.638 113.6889 117.3613 119.8562 115.5899 116.5031 115.1908 102.228 111.2267 111.8704 100.4501 116.3289 113.7132 94.189 113.5116 112.9573 114.3163 112.5711 108.8207 103.1436 111.4884 110.5955 112.6802 111.4144 107.5481 102.9465 109.5298 113.2733 110.9718 113.0801 107.0529 110.757 110.5861 112.4463 107.32 107.3851 108.1438 111.5611 112.3352 109.8198 107.6149 107.2526 108.0581 122.7244 110.227 127.0471 110.7038 108.6221 103.5918 111.2086 112.0613 110.3544 109.7851 110.9073 110.6722 108.2462 108.206 108.9476</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-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">15 15 14 14 14 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 4 4 5 5 3 3 3 12 12 12 13 13 13 3 3 3 8 8 8 13 13 13 3 3 3 8 8 8 12 12 12 3 3 3 10 10 10 17 17 17 3 3 3 9 9 9 17 17 17 14 14 18 18 3 3 7 7 18 18 4 4 4 11 11 11 21 21 21 4 4 4 9 9 9 21 21 21 5 5 5 24 24 24 25 25 25 1 1 1 34 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">14 14 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">2 6 16 34 35 8 12 13 8 12 13 8 12 13 9 10 17 9 10 17 9 10 17 14 18 14 18 19 20 19 20 9 11 21 9 11 21 9 11 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8 22 23 8 22 23 8 22 23 11 24 25 11 24 25 11 24 25 19 20 19 20 1 2 1 2 1 2 5 22 23 5 22 23 5 22 23 10 26 27 10 26 27 10 26 27 8 26 27 8 26 27 8 26 27 36 37 38 36 37 38 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-1.2827 179.1254 -86.9855 35.3897 152.718 0.8115 121.7679 -115.2279 142.3866 -96.6571 26.3471 -145.1591 -24.2028 98.8014 34.7072 -71.4816 161.337 -106.5361 147.2752 20.0937 -178.0817 75.7296 -51.4518 -138.8603 6.4905 -3.181 142.1698 145.6832 -2.4889 4.5942 -143.5779 -36.1342 70.3215 -161.3042 -156.518 -50.0623 78.312 83.0986 -170.4457 -42.0714 73.5771 -167.5777 -46.5751 -173.3502 -54.505 66.4976 -52.3739 66.4713 -172.5261 -67.1437 53.795 174.0799 -177.8757 -56.937 63.3479 58.4161 179.3548 -60.3603 -55.3382 63.4859 -172.017 55.5177 174.3418 -61.1611 -179.609 -60.7848 63.7123 73.0377 -48.1248 -167.7346 -32.7608 -153.9233 86.4669 -159.8623 78.9753 -40.6346 -1.9451 138.0641 -146.0634 -6.0542 134.9269 -44.643 -156.696 23.7341 -11.2381 169.192 56.8685 -61.2982 173.8675 -57.7569 -175.9236 59.2421 179.0443 60.8775 -63.9567 -68.9537 172.9338 53.509 38.6655 -79.447 161.1282 163.6676 45.5552 -73.8697 -3.6704 113.4246 -126.2628 116.6795 -126.2255 -5.9129 -122.3294 -5.2345 115.0782 -175.4458 -55.8674 65.1732 63.7015 -176.72 -55.6794 -60.343 59.2355</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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-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 =    0.0001|-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 =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.750893"
                                 y3="-0.621957"
                                 z3="1.012997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.24462"
                                 y3="-0.055189"
                                 z3="-1.116939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.671659"
                                 y3="0.270051"
                                 z3="0.063332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.921406"
                                 y3="-0.150804"
                                 z3="0.897876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.823797"
                                 y3="-0.455883"
                                 z3="-1.28838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.707535"
                                 y3="0.437555"
                                 z3="0.723205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.027249"
                                 y3="1.632698"
                                 z3="0.131022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.687258"
                                 y3="-1.06195"
                                 z3="-0.137911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.504895"
                                 y3="-1.782174"
                                 z3="-0.849991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.971494"
                                 y3="0.251249"
                                 z3="-2.063592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.247308"
                                 y3="-0.192998"
                                 z3="-1.298179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.748813"
                                 y3="1.052144"
                                 z3="1.355118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.532173"
                                 y3="-0.987134"
                                 z3="2.124834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.929656"
                                 y3="-0.067866"
                                 z3="0.052316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.038026"
                                 y3="-1.166296"
                                 z3="0.585617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.023734"
                                 y3="-0.038831"
                                 z3="0.356893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.110063"
                                 y3="-0.555049"
                                 z3="-1.861368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.76686"
                                 y3="0.354704"
                                 z3="1.820737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.35617"
                                 y3="2.082755"
                                 z3="-0.786538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.40673"
                                 y3="2.397335"
                                 z3="0.804972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.434705"
                                 y3="-1.712052"
                                 z3="0.327048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.887943"
                                 y3="-2.39994"
                                 z3="-0.186774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.815059"
                                 y3="-2.414735"
                                 z3="-1.689771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.850329"
                                 y3="1.343724"
                                 z3="-2.068603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.993419"
                                 y3="-0.073347"
                                 z3="-3.114135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.914946"
                                 y3="-0.787143"
                                 z3="-1.940375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.835772"
                                 y3="0.663093"
                                 z3="-0.940441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.231338"
                                 y3="1.624476"
                                 z3="2.132368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.711182"
                                 y3="0.733174"
                                 z3="1.770463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.958545"
                                 y3="1.739846"
                                 z3="0.526924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.989259"
                                 y3="-0.391117"
                                 z3="2.866124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.888885"
                                 y3="-1.832546"
                                 z3="1.85315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.418113"
                                 y3="-1.395205"
                                 z3="2.622874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.87812"
                                 y3="-1.779591"
                                 z3="-0.319013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.294518"
                                 y3="-1.800931"
                                 z3="1.453147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.036474"
                                 y3="-0.418909"
                                 z3="0.182219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.062443"
                                 y3="0.642472"
                                 z3="1.216275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.739163"
                                 y3="0.562071"
                                 z3="-0.520401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O2/c1-4-16-12(15)11-8-14(11)10-6-5-9(7-10)13(14,2)3/h9-11H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,15,11,10,9,7,8,5,6,14,4,3,2,1/E:(2,3)/CRV:12.3,15.1/rA:38OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3s6;s4;s5s8;s5;s8s10;s4;s4;s1s2s6;s1;s15;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.261452 0.000000 3.662158 3.162832 0.000000 4.697405 4.628649 1.560593 0.000000 4.254683 3.099215 1.541834 2.465266 0.000000 2.319883 2.447766 1.538072 2.699631 2.681358 0.000000 3.685027 3.093179 1.508858 2.712338 2.647898 1.522812 0.000000 5.575990 5.127912 2.424328 1.577837 2.272308 3.809810 3.795932 0.000000 4.788378 4.136738 2.395844 2.426909 1.554068 3.506706 3.848009 1.556844 0.000000 5.703405 4.331936 2.492735 2.989055 1.555056 3.870161 3.241114 2.438249 2.413576 0.000000 6.442356 5.496646 2.949931 2.565629 2.437747 4.486020 3.967942 1.554013 2.400491 1.552712 0.000000 5.759030 5.680812 2.568063 1.529953 3.601099 3.566984 3.040126 2.588884 3.800421 3.596281 2.973022 0.000000 4.440066 5.063771 2.563355 1.535049 3.526195 3.001765 3.619890 2.541620 3.079353 4.389705 3.910161 2.496263 0.000000 1.379984 1.211000 2.623194 3.943669 3.086993 1.482944 2.593760 4.726551 3.943241 4.449480 5.351677 4.983953 4.138193 0.000000 1.461393 2.711007 4.951465 6.053392 5.258695 3.699113 4.956560 6.764897 5.758841 6.718785 7.587627 7.181559 5.781730 2.436428 0.000000 2.436455 3.145779 5.711312 6.967078 6.088881 4.357832 5.325172 7.794293 6.864314 7.407841 8.436419 7.911964 6.856005 3.109169 1.514963 0.000000 3.903900 2.315247 2.235252 3.450175 1.100111 2.832358 2.962214 3.324494 2.266453 2.241404 3.423478 4.593694 4.332833 2.685229 4.668003 5.415840 0.000000 2.354293 3.313869 2.272658 2.886864 3.585227 1.102252 2.262524 4.215939 4.106082 4.753661 5.112843 3.614302 2.679283 2.158234 3.813068 4.518704 3.849277 0.000000 4.035900 2.871622 2.250468 3.607407 2.844090 2.260412 1.091548 4.424064 4.290136 3.225415 4.292538 3.910213 4.633157 2.793690 5.098549 5.253067 2.858993 3.154792 0.000000 4.373783 4.091243 2.268381 2.965786 3.563274 2.255883 1.087605 4.249293 4.627436 3.909326 4.382003 2.756366 3.803063 3.478851 5.701179 5.968720 4.011610 2.565430 1.792730 0.000000 6.318264 6.089748 3.410675 2.247980 3.317289 4.683578 4.778759 1.094302 2.261527 3.422090 2.232489 3.027896 2.716094 5.617401 7.497094 8.622398 4.323563 4.914848 5.478263 5.126803 0.000000 4.223956 4.021942 2.690387 2.702429 2.235399 3.380087 4.135693 2.242797 1.096413 3.424227 3.416492 4.213924 2.784705 3.665324 5.136500 6.388923 2.684009 3.789002 4.690638 4.922294 2.687601 0.000000 5.600618 4.730390 3.404234 3.439856 2.231774 4.507937 4.784691 2.235851 1.096159 2.696606 2.672227 4.707706 4.082803 4.750321 6.402702 7.523486 2.682158 5.163309 5.075183 5.600281 2.680406 1.766002 0.000000 5.876343 4.430714 2.662176 3.322448 2.213843 3.893328 2.871494 3.196137 3.372770 1.099185 2.215089 3.551642 4.808226 4.558418 6.929488 7.419382 2.737046 4.791117 2.656783 3.384008 4.193705 4.299126 3.777667 0.000000 6.312106 4.685093 3.458507 4.013405 2.201756 4.720313 4.160223 3.211955 2.878384 1.099765 2.210034 4.670286 5.338029 5.041524 7.159681 7.828771 2.495215 5.670567 3.948044 4.897066 4.074850 3.899302 2.746402 1.766834 0.000000 7.292675 6.257320 3.956186 3.526301 3.176481 5.473744 5.025983 2.198093 2.826194 2.206909 1.100529 3.950078 4.716304 6.216715 8.353093 9.259450 4.032469 6.113026 5.273527 5.475894 2.495455 3.852139 2.668592 2.969795 2.362093 0.000000 6.989380 6.125214 3.342702 2.776083 3.231898 4.843576 4.073452 2.222366 3.379423 2.215088 1.098707 2.569520 4.174414 5.895764 8.226312 8.981460 4.231027 5.376191 4.428488 4.220473 2.721892 4.317393 3.757366 2.382854 2.943052 1.763327 0.000000 5.578717 5.780439 2.923692 2.184410 4.243888 3.468645 2.977157 3.546677 4.585570 4.422596 4.012986 1.095199 2.703589 4.950203 7.034612 7.652122 5.116876 3.270875 3.927497 2.385055 3.979911 4.835189 5.576492 4.227546 5.519511 5.023712 3.597307 0.000000 6.645942 6.665597 3.516743 2.178560 4.371198 4.550736 4.131377 2.812967 4.249877 4.237776 3.238756 1.095631 2.798771 5.950861 8.066106 8.882169 5.426935 4.494288 4.990288 3.823743 2.852896 4.649501 5.047557 4.309753 5.240275 4.015371 2.714670 1.765031 0.000000 6.197747 5.744333 2.757728 2.188109 3.560015 3.895463 2.959851 2.892346 4.051372 3.146580 2.673999 1.096735 3.467603 5.233315 7.576352 8.179815 4.515178 4.179858 3.581914 2.649785 3.490312 4.683437 4.845806 2.849880 4.180484 3.658953 2.020417 1.766236 1.768118 0.000000 4.180443 5.141557 2.897181 2.191038 4.158302 2.856205 3.535827 3.515316 4.001304 5.067496 4.741250 2.731698 1.095218 4.067195 5.574514 6.525062 4.856394 2.175554 4.612175 3.516127 3.764569 3.655930 5.053034 5.301193 6.072299 5.640826 4.868668 2.478664 3.142192 3.727056 0.000000 3.926750 4.668970 2.769756 2.192465 3.430546 2.996446 3.964348 2.791467 2.772900 4.566740 4.263936 3.468257 1.096519 3.781702 5.130788 6.357300 4.053090 2.743466 4.883410 4.384409 2.970641 2.117363 3.707969 5.137432 5.384115 4.963944 4.766184 3.719025 3.815117 4.336399 1.764627 0.000000 5.468843 6.125596 3.517731 2.184232 4.326902 4.091140 4.592794 2.793820 3.611718 4.987308 4.184199 2.775984 1.095197 5.222326 6.773813 7.896550 5.215934 3.721513 5.605082 4.661951 2.530745 3.353362 4.472362 5.462057 5.902622 4.840815 4.352420 3.064956 2.632229 3.809674 1.763232 1.766998 0.000000 2.094041 2.505708 5.004769 6.145589 4.979950 4.006815 5.205589 6.606966 5.409140 6.433184 7.365308 7.398492 5.989294 2.620000 1.104562 2.190782 4.251660 4.337474 5.247897 6.088513 7.341619 4.808084 5.890218 6.755094 6.723016 8.021574 8.115233 7.410966 8.263014 7.735763 5.980329 5.238839 6.960244 0.000000 1.991605 3.722236 5.557289 6.455150 5.960056 4.290697 5.675869 7.198802 6.240031 7.472737 8.187453 7.599879 5.921466 3.249371 1.105060 2.199665 5.481596 4.150452 5.967394 6.336190 7.811331 5.468643 6.897943 7.749240 7.961329 8.940864 8.826228 7.401456 8.403190 8.124156 5.648219 5.198910 6.825855 1.820548 0.000000 3.395065 4.024706 6.744468 7.994492 7.016220 5.424370 6.401597 8.753256 7.732800 8.343880 9.403788 8.984484 7.834606 4.123840 2.171431 1.095725 6.270337 5.572437 6.281932 7.059315 9.560148 7.211670 8.314700 8.388965 8.687033 10.181933 9.994615 8.737003 9.943169 9.256858 7.520974 7.262987 8.853812 2.600227 2.561182 0.000000 2.642606 3.724345 5.860708 7.035966 6.490570 4.387520 5.297479 8.049642 7.299198 7.770898 8.721952 7.823224 6.853470 3.416685 2.172280 1.097365 5.952479 4.347438 5.313632 5.758521 8.862056 6.828756 8.067940 7.685610 8.309635 9.622980 9.155877 7.416387 8.791578 8.125004 6.357154 6.476853 7.879681 3.102599 2.572166 1.773284 0.000000 2.776049 2.638108 5.450047 6.847107 5.707236 4.220910 4.928415 7.611535 6.677752 6.892820 8.059701 7.734826 6.980470 2.935669 2.168438 1.100776 4.947193 4.615530 4.646928 5.621834 8.526542 6.367821 7.292916 6.813906 7.242850 8.873010 8.585811 7.533510 8.757035 7.857401 6.722495 6.560706 8.058394 2.503065 3.110688 1.771726 1.768338 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0909385 0.3140909 0.2939132</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.91075 -9.90848 -9.89660 -9.89215 -9.88870 -9.88378 -9.87981 -9.87974 -9.87896 -9.87503 -9.87442 -1.01676 -0.93458 -0.81559 -0.76578 -0.70551 -0.69963 -0.64169 -0.62724 -0.61402 -0.60880 -0.56526 -0.55216 -0.50994 -0.50075 -0.48328 -0.46419 -0.44861 -0.43637 -0.42245 -0.41699 -0.40254 -0.39671 -0.38895 -0.38584 -0.36870 -0.35888 -0.35005 -0.34527 -0.34039 -0.33576 -0.32624 -0.31447 -0.31349 -0.30080 -0.29425 -0.29022 -0.28720 -0.28022 -0.27350 -0.26495 -0.26077 -0.24837 -0.24563 -0.23006 -0.21809</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.02884 0.07109 0.07968 0.08329 0.08595 0.09927 0.10183 0.10614 0.10835 0.11159 0.11531 0.12430 0.13454 0.13882 0.14270 0.14902 0.15333 0.15961 0.16235 0.16687 0.16945 0.17399 0.17877 0.18438 0.18874 0.19268 0.20411 0.20552 0.21162 0.21762 0.22056 0.22448 0.23704 0.24506 0.24682 0.25604 0.25662 0.26588 0.27062 0.27354 0.27955 0.28176 0.29523 0.29973 0.30301 0.31160 0.32017 0.32520 0.33168 0.34985 0.35961 0.36811 0.37408 0.38190 0.39109 0.40193 0.41190 0.42115 0.42419 0.42804 0.44292 0.45454 0.46099 0.46765 0.47005 0.47857 0.49870 0.50084 0.50360 0.52570 0.52902 0.54808 0.56289 0.56628 0.58039 0.58883 0.59648 0.61963 0.64186 0.68661 0.70078 0.72341 0.76816 0.80613 0.81372 0.82859 0.84604 0.85805 0.87955 0.89872 0.90774 0.92306 0.94387 0.95578 0.97733 0.99821 1.00614 1.01728 1.04584 1.05508 1.08000 1.08470 1.08914 1.09801 1.11113 1.11650 1.13125 1.14088 1.15539 1.16081 1.18971 1.19700 1.20852 1.21643 1.23568 1.25175 1.26009 1.27092 1.32173 1.36032 1.36361 1.43843 1.44994 1.47805 1.53087 1.69926 1.79336 22.39065 22.49718 22.50396 22.56941 22.60069 22.62693 22.64023 22.65059 22.66575 22.68547 22.69855 22.70942 22.72039 22.74282 41.52798 41.58755</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="204">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-18.78754 -18.74825 -10.01526 -9.94786 -9.91241 -9.91075 -9.90848 -9.89660 -9.89215 -9.88870 -9.88378 -9.87981 -9.87974 -9.87896 -9.87503 -9.87442 -1.01676 -0.93458 -0.81559 -0.76578 -0.70551 -0.69963 -0.64169 -0.62724 -0.61402 -0.60880 -0.56526 -0.55216 -0.50994 -0.50075 -0.48328 -0.46419 -0.44861 -0.43637 -0.42245 -0.41699 -0.40254 -0.39671 -0.38895 -0.38584 -0.36870 -0.35888 -0.35005 -0.34527 -0.34039 -0.33576 -0.32624 -0.31447 -0.31349 -0.30080 -0.29425 -0.29022 -0.28720 -0.28022 -0.27350 -0.26495 -0.26077 -0.24837 -0.24563 -0.23006 -0.21809 -0.02884 0.07109 0.07968 0.08329 0.08595 0.09927 0.10183 0.10614 0.10835 0.11159 0.11531 0.12430 0.13454 0.13882 0.14270 0.14902 0.15333 0.15961 0.16235 0.16687 0.16945 0.17399 0.17877 0.18438 0.18874 0.19268 0.20411 0.20552 0.21162 0.21762 0.22056 0.22448 0.23704 0.24506 0.24682 0.25604 0.25662 0.26588 0.27062 0.27354 0.27955 0.28176 0.29523 0.29973 0.30301 0.31160 0.32017 0.32520 0.33168 0.34985 0.35961 0.36811 0.37408 0.38190 0.39109 0.40193 0.41190 0.42115 0.42419 0.42804 0.44292 0.45454 0.46099 0.46765 0.47005 0.47857 0.49870 0.50084 0.50360 0.52570 0.52902 0.54808 0.56289 0.56628 0.58039 0.58883 0.59648 0.61963 0.64186 0.68661 0.70078 0.72341 0.76816 0.80613 0.81372 0.82859 0.84604 0.85805 0.87955 0.89872 0.90774 0.92306 0.94387 0.95578 0.97733 0.99821 1.00614 1.01728 1.04584 1.05508 1.08000 1.08470 1.08914 1.09801 1.11113 1.11650 1.13125 1.14088 1.15539 1.16081 1.18971 1.19700 1.20852 1.21643 1.23568 1.25175 1.26009 1.27092 1.32173 1.36032 1.36361 1.43843 1.44994 1.47805 1.53087 1.69926 1.79336 22.39065 22.49718 22.50396 22.56941 22.60069 22.62693 22.64023 22.65059 22.66575 22.68547 22.69855 22.70942 22.72039 22.74282 41.52798 41.58755</array>
                     <matrix cols="204"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="204">1.13234 0.85931 0.94745 0.88789 1.04569 1.19867 1.19740 0.22571 0.40326 0.37223 1.13242 0.85924 0.97006 0.83454 1.23990 1.09164 1.08987 0.40545 0.39370 0.21418 1.17431 0.81395 0.73336 0.47610 0.83319 0.88293 0.88600 -0.08243 -0.03142 -0.05183 1.17437 0.81391 0.72448 0.51915 0.84611 0.86313 0.86521 -0.02131 -0.06740 -0.03898 1.17434 0.81400 0.72330 0.63346 0.91705 0.83592 0.86416 0.19171 0.01980 0.08054 1.17414 0.81407 0.72742 0.61335 0.85884 0.90181 0.93172 0.06310 0.11770 0.18026 1.17416 0.81429 0.73010 0.63474 0.90642 0.86250 0.94095 0.19434 0.11563 0.23193 1.17439 0.81404 0.72431 0.59202 0.87445 0.86001 0.86379 0.12544 0.10904 0.07108 1.17430 0.81412 0.72215 0.64598 0.86865 0.88623 0.90522 0.15101 0.12388 0.27290 1.17429 0.81418 0.72293 0.63436 0.84360 0.91435 0.90213 0.07128 0.21349 0.20340 1.17428 0.81418 0.72134 0.63966 0.88715 0.90268 0.87293 0.15512 0.18934 0.12649 1.17421 0.81420 0.72590 0.71470 0.90884 0.89573 0.92213 0.22500 0.19081 0.23586 1.17422 0.81419 0.72618 0.70804 0.92374 0.90924 0.89073 0.24073 0.21640 0.18296 1.17455 0.81387 0.80639 0.21371 0.87022 0.76157 0.84893 0.05782 0.14914 0.06505 1.17441 0.81420 0.75204 0.58926 0.72566 0.89744 0.96683 0.04474 0.11969 0.17658 1.17420 0.81439 0.72808 0.66911 0.90166 0.89294 0.94020 0.17383 0.16220 0.23224 0.51516 0.18892 0.50911 0.23218 0.51205 0.23176 0.51647 0.25009 0.52293 0.23505 0.51936 0.24585 0.51820 0.25639 0.51835 0.26408 0.51874 0.24794 0.51822 0.25819 0.52000 0.26298 0.51607 0.27621 0.51526 0.25933 0.51648 0.25284 0.51696 0.27537 0.51619 0.25250 0.51595 0.26130 0.51174 0.26523 0.51573 0.26674 0.51156 0.26826 0.51080 0.26130 0.50885 0.23287</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4033 -0.2436 1.2365</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3232</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.1326 -95.1081 -100.3503</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.2813 -2.9498 0.7810</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0644 0.0889 -5.1533 2.2813 -2.9498 0.7810</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-66.8336 51.8477 -16.8886 -10.9369 -0.5128 5.5805 5.0405 17.5061 -6.8010 1.6704</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3680.2500 -643.5236 -941.2956 12.2805 99.6669 -30.5632 -9.2132 117.5041 5.6553 -743.6657 -833.1525 -260.3915 -10.9361 38.1824 -22.6621</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.768992"
                                 y3="-0.658572"
                                 z3="0.95899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.263033"
                                 y3="0.154017"
                                 z3="-1.175049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.691012"
                                 y3="0.306342"
                                 z3="0.032974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.939782"
                                 y3="-0.12122"
                                 z3="0.905523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.843132"
                                 y3="-0.447283"
                                 z3="-1.306335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.715096"
                                 y3="0.492261"
                                 z3="0.700634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.057489"
                                 y3="1.679866"
                                 z3="0.083921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.675337"
                                 y3="-1.086221"
                                 z3="-0.109288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.480425"
                                 y3="-1.781794"
                                 z3="-0.828473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.027956"
                                 y3="0.207287"
                                 z3="-2.086093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.294719"
                                 y3="-0.290394"
                                 z3="-1.295976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.803045"
                                 y3="1.086384"
                                 z3="1.344032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.555391"
                                 y3="-0.922953"
                                 z3="2.178423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.950083"
                                 y3="0.013266"
                                 z3="0.036088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.0669"
                                 y3="-1.183681"
                                 z3="0.43546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.156283"
                                 y3="-0.110138"
                                 z3="0.513543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.089305"
                                 y3="-0.513188"
                                 z3="-1.8860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.746247"
                                 y3="0.418987"
                                 z3="1.789845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.354706"
                                 y3="2.079072"
                                 z3="-0.849123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.438926"
                                 y3="2.430002"
                                 z3="0.783046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.392979"
                                 y3="-1.750892"
                                 z3="0.402044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.826661"
                                 y3="-2.367169"
                                 z3="-0.160297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.80597"
                                 y3="-2.427416"
                                 z3="-1.663979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.941978"
                                 y3="1.308437"
                                 z3="-2.103017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.043424"
                                 y3="-0.141847"
                                 z3="-3.134412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.9070"
                                 y3="-0.970081"
                                 z3="-1.917379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.9531"
                                 y3="0.532714"
                                 z3="-0.972093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.294525"
                                 y3="1.663771"
                                 z3="2.139452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.771892"
                                 y3="0.743595"
                                 z3="1.753972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.008545"
                                 y3="1.781408"
                                 z3="0.512295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.003585"
                                 y3="-0.295611"
                                 z3="2.902523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.925521"
                                 y3="-1.799394"
                                 z3="1.947796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.470435"
                                 y3="-1.282264"
                                 z3="2.686019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.91583"
                                 y3="-1.524599"
                                 z3="-0.603784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.283247"
                                 y3="-2.041602"
                                 z3="1.092759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.126779"
                                 y3="-0.538084"
                                 z3="0.200049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.262622"
                                 y3="0.268749"
                                 z3="1.544537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.919705"
                                 y3="0.733947"
                                 z3="-0.155525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C14H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O2/c1-4-16-12(15)11-8-14(11)10-6-5-9(7-10)13(14,2)3/h9-11H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,15,11,10,9,7,8,5,6,14,4,3,2,1/E:(2,3)/CRV:12.3,15.1/rA:38OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3s6;s4;s5s8;s5;s8s10;s4;s4;s1s2s6;s1;s15;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.338892 0.000000 3.709473 3.195137 0.000000 4.739637 4.697679 1.582270 0.000000 4.268932 3.166553 1.544292 2.490235 0.000000 2.368471 2.455342 1.567633 2.732529 2.709011 0.000000 3.771344 3.049269 1.513444 2.731660 2.659851 1.545195 0.000000 5.564605 5.202071 2.428378 1.581806 2.279943 3.826567 3.813357 0.000000 4.744912 4.228588 2.392818 2.444434 1.554160 3.511383 3.852310 1.558482 0.000000 5.747430 4.386961 2.507524 3.010890 1.562144 3.920636 3.280272 2.449495 2.416163 0.000000 6.479894 5.576804 2.983538 2.590574 2.456624 4.547265 4.033075 1.557307 2.394681 1.573741 0.000000 5.851558 5.734128 2.605384 1.547845 3.635635 3.625502 3.078665 2.616995 3.833478 3.624821 3.017765 0.000000 4.500800 5.194804 2.619402 1.552677 3.588469 3.056436 3.661326 2.552363 3.128043 4.436987 3.936603 2.508044 0.000000 1.404893 1.258809 2.657308 3.988114 3.133090 1.481976 2.609634 4.756524 3.967127 4.512881 5.419830 5.045249 4.213603 0.000000 1.494786 2.763532 5.001988 6.118006 5.261610 3.756819 5.033295 6.764910 5.720845 6.740941 7.615068 7.292108 5.892032 2.464364 0.000000 2.489651 3.360359 5.881773 7.106891 6.278423 4.485758 5.529205 7.916750 6.974334 7.646709 8.644437 8.091495 6.962690 3.243903 1.531452 0.000000 3.910987 2.382374 2.227775 3.473245 1.099906 2.844858 2.951545 3.335914 2.278546 2.245421 3.442294 4.621410 4.403687 2.726549 4.654030 5.620900 0.000000 2.437817 3.340875 2.272663 2.878993 3.586486 1.092118 2.268476 4.192803 4.081310 4.771154 5.133705 3.638907 2.692458 2.165525 3.928058 4.621400 3.848683 0.000000 4.073418 2.730160 2.239239 3.631080 2.833077 2.247130 1.095372 4.443827 4.274858 3.272728 4.374055 3.970737 4.671900 2.756153 5.106475 5.450196 2.804525 3.142187 0.000000 4.456566 4.039161 2.266293 2.962483 3.578779 2.256855 1.094063 4.261645 4.628276 3.961999 4.458524 2.776522 3.799457 3.479356 5.786361 6.150715 4.008141 2.542137 1.848507 0.000000 6.282773 6.173036 3.415999 2.240782 3.334618 4.690114 4.795497 1.103747 2.274421 3.447982 2.241870 3.047211 2.686584 5.638661 7.481486 8.705997 4.346649 4.875198 5.502652 5.133367 0.000000 4.135315 4.114889 2.683918 2.723839 2.235987 3.360738 4.126713 2.249675 1.102964 3.432146 3.419660 4.253955 2.843663 3.662697 5.069764 6.429920 2.693378 3.746967 4.651792 4.904394 2.698521 0.000000 5.562288 4.843515 3.405321 3.455254 2.230671 4.524564 4.793965 2.229723 1.104933 2.677521 2.630335 4.731710 4.134035 4.791148 6.359648 7.654041 2.702893 5.152157 5.063689 5.608141 2.691604 1.795476 0.000000 5.953003 4.458243 2.670499 3.330951 2.219170 3.947992 2.910662 3.201118 3.374466 1.104631 2.244434 3.559900 4.843477 4.626162 6.982917 7.697016 2.737065 4.813735 2.727799 3.441864 4.211914 4.304436 3.764020 0.000000 6.338950 4.740487 3.473072 4.041317 2.208135 4.766456 4.197647 3.231491 2.885091 1.105037 2.228823 4.705532 5.392079 5.101395 7.153004 8.071206 2.498992 5.687276 3.988239 4.953311 4.113009 3.908700 2.728074 1.782523 0.000000 7.275947 6.315375 3.971865 3.543908 3.167646 5.509646 5.083911 2.190815 2.780802 2.223841 1.105895 4.010556 4.723121 6.252074 8.316522 9.422949 4.022461 6.109478 5.347957 5.557013 2.500721 3.811519 2.569506 3.014534 2.374880 0.000000 7.094700 6.230964 3.420910 2.829580 3.277806 4.959003 4.196059 2.235634 3.389941 2.247905 1.102666 2.644544 4.218261 6.011142 8.321515 9.252094 4.274363 5.452073 4.578596 4.362297 2.723388 4.340848 3.721725 2.434203 2.962687 1.775974 0.000000 5.694380 5.834089 2.975082 2.198776 4.293778 3.535597 3.038058 3.572716 4.619876 4.477458 4.076924 1.106644 2.690534 5.016473 7.174907 7.829742 5.160044 3.304240 4.015281 2.422849 3.985612 4.867438 5.607368 4.271895 5.580048 5.098541 3.702955 0.000000 6.736560 6.734024 3.555960 2.196452 4.400148 4.615815 4.178811 2.832383 4.277550 4.251475 3.255612 1.106445 2.805426 6.018763 8.179213 9.054272 5.453232 4.529927 5.058499 3.859447 2.862472 4.692086 5.059895 4.306274 5.260029 4.053857 2.740208 1.782676 0.000000 6.287525 5.769321 2.788643 2.217403 3.600485 3.944981 2.983714 2.953081 4.102343 3.192339 2.764797 1.103211 3.493022 5.285934 7.671999 8.381072 4.540227 4.193660 3.640539 2.664005 3.554868 4.735366 4.888409 2.863760 4.234245 3.779051 2.157505 1.780815 1.789278 0.000000 4.259273 5.244002 2.948620 2.212439 4.214645 2.902228 3.569612 3.534236 4.044311 5.117473 4.782961 2.752611 1.105608 4.127471 5.708317 6.609508 4.916472 2.193311 4.643159 3.498570 3.752258 3.701827 5.103073 5.339380 6.127764 5.667114 4.939475 2.467383 3.172167 3.747941 0.000000 3.991071 4.871843 2.855812 2.220659 3.524821 3.082000 4.041381 2.793218 2.831237 4.638361 4.290949 3.495332 1.103664 3.899932 5.252669 6.472945 4.169195 2.782260 4.950175 4.413752 2.912052 2.185452 3.770215 5.205851 5.461320 4.951419 4.809440 3.728862 3.821804 4.384267 1.782964 0.000000 5.551866 6.275067 3.567725 2.190840 4.391377 4.151903 4.622492 2.809654 3.685282 5.018725 4.185634 2.742636 1.106374 5.314274 6.914584 8.016255 5.295951 3.747589 5.637129 4.639962 2.507437 3.461290 4.547017 5.470453 5.946453 4.832437 4.344447 3.001466 2.581977 3.794828 1.781012 1.788618 0.000000 2.123088 2.424012 4.998079 6.207710 4.929696 4.001741 5.150611 6.624213 5.407051 6.365946 7.348089 7.466894 6.167407 2.576553 1.104118 2.188114 4.160447 4.421906 5.072301 6.043679 7.381165 4.837130 5.888811 6.677403 6.620332 7.951710 8.141760 7.500637 8.354926 7.753856 6.164840 5.479486 7.187900 0.000000 2.055149 3.747661 5.601717 6.515291 5.880244 4.393852 5.805952 7.125979 6.080999 7.415787 8.136238 7.750031 6.043156 3.283701 1.102215 2.197325 5.366396 4.364723 6.015338 6.510767 7.712720 5.271367 6.695299 7.758168 7.842501 8.791429 8.872888 7.621840 8.548672 8.253641 5.854428 5.284035 6.980494 1.811228 0.000000 3.444596 4.159138 6.871916 8.108074 7.131415 5.531592 6.570993 8.824590 7.776517 8.501865 9.542749 9.148188 7.942154 4.216118 2.171477 1.106019 6.387746 5.691534 6.423946 7.228962 9.598827 7.199008 8.364967 8.591774 8.833337 10.263860 10.204140 8.917836 10.101538 9.430360 7.629171 7.374311 8.980308 2.551010 2.540887 0.000000 2.724147 4.050535 6.142636 7.241203 6.776459 4.630563 5.694579 8.220844 7.436705 8.144800 9.033783 8.109483 6.950342 3.648780 2.183885 1.103545 6.256453 4.525526 5.752782 6.144796 8.961231 6.850831 8.217595 8.141981 8.685589 9.879348 9.556811 7.707819 9.049408 8.471473 6.436457 6.537044 7.969240 3.105677 2.549706 1.790362 0.000000 2.794068 2.904075 5.630144 6.993547 5.994160 4.297692 5.071939 7.810238 6.909665 7.230108 8.356236 7.874882 7.079512 3.061821 2.180329 1.102769 5.280403 4.615346 4.809330 5.698460 8.694022 6.529753 7.583163 7.155799 7.624038 9.160708 8.912573 7.627359 8.898884 8.024981 6.745148 6.708834 8.170290 2.511918 3.109174 1.789279 1.795608 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0648645 0.3052450 0.2862432</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= 200 200 200 200 200 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 9870 NPrTT= 49230 LenC2= 9171 LenP2D= 30324.</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= 204 RedAO= T EigKep= 1.27D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 199 200 200 200 201 MxSgAt= 38 MxSgA2= 38.</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">-695.775492831938</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.820350255094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044857423156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.072554541327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252204286233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.174784758030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.897769783297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.073667582038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.898882824008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.173910774075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100243192036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.174972643572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001061869498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.175221233965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000248590393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.175249377287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028143322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.175516139856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266762569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.175516602821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000462964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.175516547622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000055199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.175516727166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000179544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.175516761609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.175516761980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.175516762026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.175516762045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-696.175516762</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.933007065142e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.027550900762e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.434968464275e+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=223077887.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145922 IEndB=      145922 NGot=   402653184 MDV=   183882758</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882758 LenY=   183840701</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=  20910 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">1.58677279e-01 -9.58573400e-02 4.86462518e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">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">0.005320628 -0.002226562 0.022571156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010928785 0.005254626 -0.069491728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002637533 -0.001161154 -0.009033088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003881112 -0.001852089 0.001536655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003720285 -0.002783738 -0.003591042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008212477 -0.002224368 0.009728589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005059515 0.011235934 -0.005945793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004662288 0.000988000 -0.004266595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000947585 0.004105603 0.000373809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004304202 0.001017404 -0.003480034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006219930 -0.001840210 0.001975171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002715792 0.002802840 -0.001056731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001020352 -0.003857617 0.001529066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016394838 0.000358800 0.054397693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001673670 -0.008671719 0.004331742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005253381 0.007246068 -0.005520684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000308477 0.001456017 0.000455686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000929462 0.001188083 -0.006911107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003414590 -0.003546027 -0.004378668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002206372 0.000139269 0.006991962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003777611 -0.002293740 0.004324868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002917175 -0.001190147 0.003512312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003207291 -0.001167446 -0.005641223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001853860 0.003551422 0.000201353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000180626 -0.001909501 -0.003231263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001550015 -0.003055245 -0.001279777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002504983 0.000827145 0.000879465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003801332 0.003371654 0.005242472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006109017 -0.002570291 0.003213104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000328111 0.003802685 -0.002033386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002965815 0.003924302 0.004598465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002994830 -0.003671477 -0.000473702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006861367 -0.001670183 0.002847270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003148658 -0.000663691 -0.000602484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005544663 -0.001324530 -0.004637649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005543180 -0.003570366 -0.000610893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000156001 0.000514556 0.005500656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001024530 -0.000534307 -0.002025648</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069491728</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009517538</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">-696.184315253058</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184421852688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106599630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184419949654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001903034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184422608782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002659128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184797387774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000374778991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184797471608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184797814752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000343144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184797974168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000159416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184798048224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184798049122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184798049238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184798049209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-696.184798049</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.926191765651e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.000259804509e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.421768085399e+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=223077887.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145922 IEndB=      145922 NGot=   402653184 MDV=   183882758</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882758 LenY=   183840701</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=  20910 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="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.926191765651D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2093.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T23:20:37.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">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="38">-0.269956 -0.231003 0.365842 0.321341 -0.254277 -0.382403 -0.605055 -0.208559 -0.564441 -0.494018 -0.483180 -0.807372 -0.786429 0.238752 -0.260860 -0.688838 0.295922 0.258705 0.256187 0.233441 0.242019 0.234788 0.225408 0.217576 0.233326 0.223594 0.217016 0.207723 0.225405 0.230679 0.207673 0.231316 0.222754 0.223027 0.217539 0.220181 0.227899 0.258283</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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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">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="38">-0.278577 -0.270776 0.351915 0.306571 -0.249772 -0.371354 -0.595127 -0.199152 -0.561528 -0.485530 -0.475101 -0.790889 -0.767931 0.249295 -0.261538 -0.666012 0.291068 0.257266 0.262343 0.232899 0.233562 0.236832 0.221119 0.216799 0.227728 0.217267 0.218187 0.203616 0.221192 0.230908 0.204365 0.231267 0.216124 0.232379 0.220441 0.214418 0.225823 0.249905</array>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.11664249e-01 -1.92322089e-01 5.09414664e-01</array>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4849</scalar>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-71.6620 47.6932 -14.2941 -11.0285 -6.1756 6.1704 6.1085 15.8308 -6.1883 -0.0750</array>
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                  </list>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-696.184798</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.077E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.824E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.2277047,-0.2687731,-3.9589316,2.4395073,-2.073758,1.2086937</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H22O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2116642 -0.1923221 0.5094147</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="-2.76899209"
                        y3="-0.65857185"
                        z3="0.95898968">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000085365 -0.000099156 0.000206917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000099692 0.000038728 0.000198669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000054346 -0.000210462 0.000137043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000123697 -0.000032354 0.000032177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000016075 0.000101581 -0.000056574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000818018 0.000651875 0.000210405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000311087 -0.000857521 0.000082386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000111391 0.000023509 -0.000008070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000103273 0.000155572 -0.000111070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000019009 -0.000073644 0.000099864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000143404 -0.000098513 -0.000085665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000046380 -0.000038324 -0.000022907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016833 0.000063433 -0.000128283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000616054 -0.000226363 -0.000599145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000352967 0.000155345 0.000234224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000020205 -0.000166529 -0.000083319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000023606 -0.000009439 -0.000023836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000196313 -0.000023488 -0.000056117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000044833 0.000300426 -0.000013005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000037978 0.000265987 -0.000059279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000058327 -0.000032944 0.000059948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000058929 -0.000051422 0.000056285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009925 -0.000057026 -0.000079719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000011101 0.000080311 -0.000042346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000021909 -0.000034319 -0.000076703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000081744 -0.000035111 -0.000000613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000067677 0.000049680 0.000046938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000072395 0.000067272 0.000080480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000103233 -0.000053100 0.000041758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000014000 0.000064370 -0.000061928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000074808 0.000093358 0.000090188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000067056 -0.000060579 0.000028883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000115800 -0.000034954 0.000059260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000038648 -0.000083038 -0.000075847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000094611 -0.000007330 -0.000134663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000077886 0.000009988 -0.000019373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000032141 0.000080071 0.000120911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000004791 0.000084112 -0.000047873</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.26303304"
                        y3="0.15401745"
                        z3="-1.17504863"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.69101151"
                        y3="0.30634193"
                        z3="0.03297399"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.93978157"
                        y3="-0.12122047"
                        z3="0.90552285"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.84313185"
                        y3="-0.44728287"
                        z3="-1.30633479"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.71509596"
                        y3="0.49226147"
                        z3="0.70063375"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0574893"
                        y3="1.67986558"
                        z3="0.08392065"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.6753374"
                        y3="-1.08622084"
                        z3="-0.10928788"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.48042458"
                        y3="-1.78179407"
                        z3="-0.82847342"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.02795594"
                        y3="0.20728715"
                        z3="-2.08609301"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.29471947"
                        y3="-0.29039388"
                        z3="-1.29597619"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.8030454"
                        y3="1.08638439"
                        z3="1.34403163"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.55539074"
                        y3="-0.92295259"
                        z3="2.17842257"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.95008342"
                        y3="0.01326619"
                        z3="0.03608787"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.06689962"
                        y3="-1.18368056"
                        z3="0.43546"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.15628287"
                        y3="-0.11013797"
                        z3="0.51354308"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.08930511"
                        y3="-0.51318843"
                        z3="-1.88599959"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.7462467"
                        y3="0.41898705"
                        z3="1.78984528"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.35470634"
                        y3="2.07907152"
                        z3="-0.84912291"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.43892575"
                        y3="2.43000158"
                        z3="0.78304553"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.39297901"
                        y3="-1.75089174"
                        z3="0.40204422"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.82666089"
                        y3="-2.36716949"
                        z3="-0.1602974"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.80597041"
                        y3="-2.42741583"
                        z3="-1.66397852"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.94197814"
                        y3="1.30843657"
                        z3="-2.10301674"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.0434242"
                        y3="-0.14184654"
                        z3="-3.13441182"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.90699979"
                        y3="-0.9700814"
                        z3="-1.9173785"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.95310031"
                        y3="0.53271356"
                        z3="-0.9720932"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.29452486"
                        y3="1.66377059"
                        z3="2.13945159"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.77189222"
                        y3="0.74359451"
                        z3="1.75397185"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.00854532"
                        y3="1.78140765"
                        z3="0.5122948"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.00358525"
                        y3="-0.29561135"
                        z3="2.90252319"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.92552135"
                        y3="-1.7993942"
                        z3="1.94779642"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.47043478"
                        y3="-1.2822638"
                        z3="2.68601875"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.91583021"
                        y3="-1.52459891"
                        z3="-0.60378429"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.28324734"
                        y3="-2.04160247"
                        z3="1.0927588"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.12677855"
                        y3="-0.53808414"
                        z3="0.20004865"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.2626215"
                        y3="0.26874936"
                        z3="1.54453651"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.9197053"
                        y3="0.73394684"
                        z3="-0.15552478"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H22O2/c1-4-16-12(15)11-8-14(11)10-6-5-9(7-10)13(14,2)3/h9-11H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,15,11,10,9,7,8,5,6,14,4,3,2,1/E:(2,3)/CRV:12.3,15.1/rA:38OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3s6;s4;s5s8;s5;s8s10;s4;s4;s1s2s6;s1;s15;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/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-KIMIK2081</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255826</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Feb-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H22O2)]</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="-2.76899"
                        y3="-0.65857"
                        z3="0.95899"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.26303"
                        y3="0.15402"
                        z3="-1.17505"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.69101"
                        y3="0.30634"
                        z3="0.03297"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.93978"
                        y3="-0.12122"
                        z3="0.90552"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.84313"
                        y3="-0.44728"
                        z3="-1.30634"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.7151"
                        y3="0.49226"
                        z3="0.70063"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.05749"
                        y3="1.67987"
                        z3="0.08392"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.67534"
                        y3="-1.08622"
                        z3="-0.10929"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.48043"
                        y3="-1.78179"
                        z3="-0.82847"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.02796"
                        y3="0.20729"
                        z3="-2.08609"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.29472"
                        y3="-0.29039"
                        z3="-1.29598"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.80305"
                        y3="1.08638"
                        z3="1.34403"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.55539"
                        y3="-0.92295"
                        z3="2.17842"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.95008"
                        y3="0.01327"
                        z3="0.03609"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.0669"
                        y3="-1.18368"
                        z3="0.43546"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.15628"
                        y3="-0.11014"
                        z3="0.51354"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.08931"
                        y3="-0.51319"
                        z3="-1.8860"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.74625"
                        y3="0.41899"
                        z3="1.78985"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.35471"
                        y3="2.07907"
                        z3="-0.84912"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.43893"
                        y3="2.4300"
                        z3="0.78305"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.39298"
                        y3="-1.75089"
                        z3="0.40204"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.82666"
                        y3="-2.36717"
                        z3="-0.1603"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.80597"
                        y3="-2.42742"
                        z3="-1.66398"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.94198"
                        y3="1.30844"
                        z3="-2.10302"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.04342"
                        y3="-0.14185"
                        z3="-3.13441"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.9070"
                        y3="-0.97008"
                        z3="-1.91738"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.9531"
                        y3="0.53271"
                        z3="-0.97209"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.29453"
                        y3="1.66377"
                        z3="2.13945"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.77189"
                        y3="0.7436"
                        z3="1.75397"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.00854"
                        y3="1.78141"
                        z3="0.5123"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.00358"
                        y3="-0.29561"
                        z3="2.90252"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.92552"
                        y3="-1.79939"
                        z3="1.9478"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.47044"
                        y3="-1.28226"
                        z3="2.68602"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.91583"
                        y3="-1.5246"
                        z3="-0.60378"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.28325"
                        y3="-2.0416"
                        z3="1.09276"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.12678"
                        y3="-0.53808"
                        z3="0.20005"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.26262"
                        y3="0.26875"
                        z3="1.54454"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.91971"
                        y3="0.73395"
                        z3="-0.15553"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <formula concise="C14H22O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</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/C14H22O2/c1-4-16-12(15)11-8-14(11)10-6-5-9(7-10)13(14,2)3/h9-11H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,15,11,10,9,7,8,5,6,14,4,3,2,1/E:(2,3)/CRV:12.3,15.1/rA:38OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3s6;s4;s5s8;s5;s8s10;s4;s4;s1s2s6;s1;s15;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/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-10342.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=000255826-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000255826</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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="38">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="38">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="38">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">0.000910 0.000201 0.090338 0.028116</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">-2.576989e-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">1189.6876970995</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="-2.768992"
                                 y3="-0.658572"
                                 z3="0.95899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.263033"
                                 y3="0.154017"
                                 z3="-1.175049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.691012"
                                 y3="0.306342"
                                 z3="0.032974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.939782"
                                 y3="-0.12122"
                                 z3="0.905523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.843132"
                                 y3="-0.447283"
                                 z3="-1.306335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.715096"
                                 y3="0.492261"
                                 z3="0.700634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.057489"
                                 y3="1.679866"
                                 z3="0.083921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.675337"
                                 y3="-1.086221"
                                 z3="-0.109288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.480425"
                                 y3="-1.781794"
                                 z3="-0.828473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.027956"
                                 y3="0.207287"
                                 z3="-2.086093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.294719"
                                 y3="-0.290394"
                                 z3="-1.295976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.803045"
                                 y3="1.086384"
                                 z3="1.344032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.555391"
                                 y3="-0.922953"
                                 z3="2.178423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.950083"
                                 y3="0.013266"
                                 z3="0.036088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.0669"
                                 y3="-1.183681"
                                 z3="0.43546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.156283"
                                 y3="-0.110138"
                                 z3="0.513543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.089305"
                                 y3="-0.513188"
                                 z3="-1.8860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.746247"
                                 y3="0.418987"
                                 z3="1.789845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.354706"
                                 y3="2.079072"
                                 z3="-0.849123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.438926"
                                 y3="2.430002"
                                 z3="0.783046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.392979"
                                 y3="-1.750892"
                                 z3="0.402044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.826661"
                                 y3="-2.367169"
                                 z3="-0.160297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.80597"
                                 y3="-2.427416"
                                 z3="-1.663979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.941978"
                                 y3="1.308437"
                                 z3="-2.103017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.043424"
                                 y3="-0.141847"
                                 z3="-3.134412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.9070"
                                 y3="-0.970081"
                                 z3="-1.917379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.9531"
                                 y3="0.532714"
                                 z3="-0.972093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.294525"
                                 y3="1.663771"
                                 z3="2.139452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.771892"
                                 y3="0.743595"
                                 z3="1.753972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.008545"
                                 y3="1.781408"
                                 z3="0.512295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.003585"
                                 y3="-0.295611"
                                 z3="2.902523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.925521"
                                 y3="-1.799394"
                                 z3="1.947796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.470435"
                                 y3="-1.282264"
                                 z3="2.686019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.91583"
                                 y3="-1.524599"
                                 z3="-0.603784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.283247"
                                 y3="-2.041602"
                                 z3="1.092759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.126779"
                                 y3="-0.538084"
                                 z3="0.200049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.262622"
                                 y3="0.268749"
                                 z3="1.544537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.919705"
                                 y3="0.733947"
                                 z3="-0.155525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C14H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O2/c1-4-16-12(15)11-8-14(11)10-6-5-9(7-10)13(14,2)3/h9-11H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,15,11,10,9,7,8,5,6,14,4,3,2,1/E:(2,3)/CRV:12.3,15.1/rA:38OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3s6;s4;s5s8;s5;s8s10;s4;s4;s1s2s6;s1;s15;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.338892 0.000000 3.709473 3.195138 0.000000 4.739637 4.697679 1.582270 0.000000 4.268932 3.166553 1.544293 2.490236 0.000000 2.368471 2.455342 1.567634 2.732529 2.709011 0.000000 3.771344 3.049269 1.513445 2.731660 2.659851 1.545195 0.000000 5.564604 5.202070 2.428377 1.581806 2.279943 3.826567 3.813357 0.000000 4.744913 4.228588 2.392818 2.444434 1.554160 3.511382 3.852311 1.558481 0.000000 5.747430 4.386961 2.507524 3.010890 1.562144 3.920637 3.280273 2.449494 2.416163 0.000000 6.479893 5.576803 2.983537 2.590574 2.456624 4.547265 4.033076 1.557306 2.394681 1.573741 0.000000 5.851557 5.734128 2.605383 1.547844 3.635635 3.625501 3.078665 2.616995 3.833477 3.624822 3.017765 0.000000 4.500800 5.194805 2.619402 1.552677 3.588469 3.056436 3.661327 2.552363 3.128043 4.436987 3.936603 2.508044 0.000000 1.404894 1.258810 2.657308 3.988114 3.133090 1.481975 2.609634 4.756524 3.967126 4.512881 5.419830 5.045248 4.213603 0.000000 1.494787 2.763532 5.001989 6.118007 5.261611 3.756819 5.033296 6.764910 5.720846 6.740941 7.615068 7.292108 5.892033 2.464365 0.000000 2.489651 3.360360 5.881774 7.106892 6.278424 4.485759 5.529205 7.916750 6.974334 7.646709 8.644437 8.091494 6.962691 3.243904 1.531453 0.000000 3.910988 2.382374 2.227776 3.473245 1.099906 2.844858 2.951546 3.335913 2.278547 2.245421 3.442293 4.621410 4.403688 2.726549 4.654030 5.620900 0.000000 2.437817 3.340875 2.272663 2.878993 3.586486 1.092117 2.268476 4.192803 4.081310 4.771154 5.133704 3.638907 2.692459 2.165524 3.928058 4.621400 3.848683 0.000000 4.073419 2.730161 2.239239 3.631080 2.833078 2.247131 1.095373 4.443827 4.274859 3.272729 4.374054 3.970737 4.671901 2.756153 5.106476 5.450196 2.804526 3.142187 0.000000 4.456566 4.039162 2.266294 2.962483 3.578780 2.256856 1.094063 4.261645 4.628276 3.961999 4.458524 2.776522 3.799458 3.479357 5.786362 6.150716 4.008142 2.542137 1.848507 0.000000 6.282773 6.173036 3.415999 2.240782 3.334618 4.690114 4.795497 1.103747 2.274421 3.447982 2.241870 3.047212 2.686584 5.638660 7.481486 8.705997 4.346649 4.875198 5.502653 5.133368 0.000000 4.135315 4.114889 2.683918 2.723839 2.235987 3.360738 4.126713 2.249674 1.102964 3.432146 3.419660 4.253954 2.843663 3.662696 5.069764 6.429920 2.693379 3.746967 4.651792 4.904394 2.698520 0.000000 5.562288 4.843515 3.405321 3.455255 2.230671 4.524564 4.793966 2.229724 1.104933 2.677521 2.630335 4.731710 4.134036 4.791147 6.359648 7.654041 2.702893 5.152157 5.063689 5.608141 2.691604 1.795476 0.000000 5.953003 4.458243 2.670500 3.330951 2.219170 3.947992 2.910662 3.201118 3.374466 1.104631 2.244434 3.559900 4.843478 4.626162 6.982917 7.697016 2.737065 4.813736 2.727799 3.441865 4.211915 4.304436 3.764020 0.000000 6.338950 4.740486 3.473072 4.041317 2.208134 4.766456 4.197647 3.231491 2.885091 1.105037 2.228823 4.705533 5.392079 5.101395 7.153004 8.071206 2.498992 5.687276 3.988240 4.953312 4.113009 3.908699 2.728073 1.782524 0.000000 7.275947 6.315375 3.971865 3.543908 3.167646 5.509647 5.083911 2.190816 2.780802 2.223840 1.105895 4.010557 4.723122 6.252074 8.316523 9.422950 4.022461 6.109478 5.347957 5.557013 2.500721 3.811519 2.569507 3.014534 2.374880 0.000000 7.094700 6.230964 3.420910 2.829580 3.277806 4.959003 4.196059 2.235634 3.389940 2.247905 1.102666 2.644544 4.218261 6.011142 8.321515 9.252093 4.274363 5.452073 4.578596 4.362297 2.723388 4.340847 3.721726 2.434204 2.962688 1.775974 0.000000 5.694381 5.834090 2.975083 2.198776 4.293779 3.535598 3.038058 3.572717 4.619876 4.477459 4.076925 1.106644 2.690535 5.016473 7.174908 7.829743 5.160045 3.304241 4.015281 2.422848 3.985613 4.867437 5.607369 4.271896 5.580049 5.098542 3.702955 0.000000 6.736559 6.734025 3.555959 2.196451 4.400148 4.615815 4.178811 2.832384 4.277550 4.251475 3.255612 1.106445 2.805426 6.018763 8.179213 9.054272 5.453232 4.529927 5.058499 3.859447 2.862473 4.692085 5.059896 4.306274 5.260029 4.053857 2.740208 1.782676 0.000000 6.287525 5.769321 2.788643 2.217403 3.600485 3.944981 2.983714 2.953081 4.102343 3.192340 2.764797 1.103211 3.493023 5.285933 7.672000 8.381072 4.540227 4.193660 3.640538 2.664005 3.554868 4.735366 4.888410 2.863760 4.234246 3.779051 2.157505 1.780815 1.789278 0.000000 4.259272 5.244002 2.948620 2.212439 4.214645 2.902227 3.569611 3.534236 4.044311 5.117473 4.782961 2.752610 1.105608 4.127470 5.708317 6.609508 4.916472 2.193311 4.643159 3.498570 3.752258 3.701827 5.103073 5.339380 6.127764 5.667114 4.939475 2.467383 3.172167 3.747941 0.000000 3.991070 4.871843 2.855812 2.220659 3.524821 3.081999 4.041381 2.793218 2.831236 4.638361 4.290948 3.495331 1.103664 3.899931 5.252669 6.472944 4.169195 2.782260 4.950175 4.413752 2.912053 2.185451 3.770215 5.205851 5.461319 4.951419 4.809440 3.728863 3.821804 4.384267 1.782964 0.000000 5.551866 6.275067 3.567725 2.190840 4.391378 4.151903 4.622492 2.809655 3.685282 5.018725 4.185634 2.742636 1.106374 5.314274 6.914585 8.016256 5.295952 3.747589 5.637130 4.639963 2.507437 3.461290 4.547018 5.470454 5.946453 4.832437 4.344447 3.001467 2.581977 3.794829 1.781013 1.788618 0.000000 2.123088 2.424012 4.998080 6.207711 4.929696 4.001741 5.150611 6.624212 5.407051 6.365945 7.348089 7.466894 6.167407 2.576553 1.104117 2.188114 4.160448 4.421905 5.072301 6.043680 7.381164 4.837130 5.888810 6.677403 6.620332 7.951710 8.141759 7.500637 8.354926 7.753856 6.164839 5.479485 7.187900 0.000000 2.055148 3.747661 5.601717 6.515291 5.880244 4.393851 5.805951 7.125978 6.080999 7.415786 8.136237 7.750030 6.043156 3.283701 1.102214 2.197325 5.366396 4.364722 6.015338 6.510767 7.712720 5.271366 6.695298 7.758168 7.842500 8.791430 8.872887 7.621840 8.548672 8.253640 5.854428 5.284034 6.980494 1.811228 0.000000 3.444596 4.159138 6.871917 8.108075 7.131416 5.531592 6.570994 8.824590 7.776518 8.501866 9.542749 9.148188 7.942155 4.216119 2.171478 1.106019 6.387747 5.691534 6.423947 7.228963 9.598828 7.199009 8.364968 8.591775 8.833337 10.263861 10.204141 8.917837 10.101538 9.430360 7.629171 7.374311 8.980308 2.551011 2.540887 0.000000 2.724148 4.050536 6.142637 7.241204 6.776460 4.630564 5.694579 8.220844 7.436705 8.144801 9.033783 8.109483 6.950343 3.648781 2.183885 1.103545 6.256454 4.525527 5.752783 6.144797 8.961231 6.850831 8.217595 8.141981 8.685589 9.879349 9.556811 7.707819 9.049408 8.471474 6.436457 6.537044 7.969240 3.105677 2.549706 1.790362 0.000000 2.794069 2.904075 5.630144 6.993547 5.994160 4.297692 5.071938 7.810238 6.909665 7.230108 8.356235 7.874881 7.079513 3.061822 2.180330 1.102770 5.280403 4.615346 4.809330 5.698460 8.694022 6.529752 7.583163 7.155799 7.624038 9.160708 8.912572 7.627359 8.898884 8.024980 6.745147 6.708833 8.170291 2.511918 3.109174 1.789280 1.795609 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H22O2</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="2.835109"
                                 y3="0.641186"
                                 z3="-0.473028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.13684"
                                 y3="-1.358732"
                                 z3="0.518518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.714009"
                                 y3="0.082396"
                                 z3="0.449851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.876166"
                                 y3="1.003045"
                                 z3="-0.102754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.951503"
                                 y3="-1.307896"
                                 z3="-0.179055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.735235"
                                 y3="0.654577"
                                 z3="0.622417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.117739"
                                 y3="0.21719"
                                 z3="1.83434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.662965"
                                 y3="-0.040762"
                                 z3="-0.993553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.510254"
                                 y3="-0.913879"
                                 z3="-1.574749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.213139"
                                 y3="-1.926944"
                                 z3="0.503109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.397838"
                                 y3="-1.093499"
                                 z3="-0.112129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.73548"
                                 y3="1.62169"
                                 z3="1.026262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.368354"
                                 y3="2.158867"
                                 z3="-1.00664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.926099"
                                 y3="-0.146429"
                                 z3="0.25298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.10128"
                                 y3="-0.029204"
                                 z3="-0.899382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.16246"
                                 y3="0.068329"
                                 z3="0.200495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.067032"
                                 y3="-1.961342"
                                 z3="-0.156401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.855657"
                                 y3="1.725912"
                                 z3="0.44789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.206831"
                                 y3="-0.701769"
                                 z3="2.334349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.46308"
                                 y3="1.013001"
                                 z3="2.500972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.31813"
                                 y3="0.45755"
                                 z3="-1.728877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.788664"
                                 y3="-0.357929"
                                 z3="-2.196647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.883235"
                                 y3="-1.780416"
                                 z3="-2.149967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.160129"
                                 y3="-1.84369"
                                 z3="1.603322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.302652"
                                 y3="-2.99983"
                                 z3="0.254093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.038388"
                                 y3="-1.728784"
                                 z3="-0.751748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.051271"
                                 y3="-0.641634"
                                 z3="0.652539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.18146"
                                 y3="2.42774"
                                 z3="1.543957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.658216"
                                 y3="2.06993"
                                 z3="0.611704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.026656"
                                 y3="0.879516"
                                 z3="1.788803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.778342"
                                 y3="2.895649"
                                 z3="-0.430961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.734339"
                                 y3="1.796572"
                                 z3="-1.834191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.229186"
                                 y3="2.698265"
                                 z3="-1.444913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.877151"
                                 y3="-1.081839"
                                 z3="-1.145958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.393912"
                                 y3="0.523258"
                                 z3="-1.807143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.116477"
                                 y3="-0.358998"
                                 z3="-0.160783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.34028"
                                 y3="1.119903"
                                 z3="0.484015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.84912"
                                 y3="-0.495593"
                                 z3="1.094873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C14H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O2/c1-4-16-12(15)11-8-14(11)10-6-5-9(7-10)13(14,2)3/h9-11H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,15,11,10,9,7,8,5,6,14,4,3,2,1/E:(2,3)/CRV:12.3,15.1/rA:38OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3s6;s4;s5s8;s5;s8s10;s4;s4;s1s2s6;s1;s15;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0648643 0.3052450 0.2862432</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= 9870 NPrTT= 49230 LenC2= 9171 LenP2D= 30324.</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= 204 RedAO= T EigKep= 1.27D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 199 200 200 200 201 MxSgAt= 38 MxSgA2= 38.</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">-695.794531530508</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.797211381540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002679851032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.035966078554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.238754697014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.060510683325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.975455395229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.087353383771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.026842700446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.182230195653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094876811882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184092368198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001862172546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184388079297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000295711099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184425105685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037026388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184691952342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266846657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184692320254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000367912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184692417890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184692602857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184692670441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184692672328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184692672403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184692672410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.184692672417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-696.184692672</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">6.926198865338e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.000260806236e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.421768529930e+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=223078231.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146266 IEndB=      146266 NGot=   402653184 MDV=   183882414</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882414 LenY=   183840357</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=  20910 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 402652596 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=222943013.</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= 20910 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 1.74D+02 5.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 9.08D+01 4.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 8.81D-02 3.38D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 4.87D-05 7.16D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 3.48D-09 5.62D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 2.67D-13 3.81D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 2.84D-16 1.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 513 with 117 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 150.77 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">183.103 1.343 138.628 -5.103 -1.258 130.565</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">261.529 1.212 248.818 -11.359 -11.007 224.024</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">PT2645.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T23:31:50.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.79375 -18.74768 -10.01797 -9.94905 -9.91804 -9.91389 -9.91346 -9.89999 -9.89490 -9.89181 -9.88884 -9.88391 -9.88333 -9.88305 -9.88071 -9.88009 -0.99256 -0.91627 -0.80970 -0.76153 -0.70219 -0.69519 -0.63870 -0.62702 -0.61180 -0.60604 -0.56358 -0.54966 -0.50957 -0.49982 -0.48134 -0.45931 -0.44770 -0.43625 -0.42079 -0.41526 -0.39413 -0.39257 -0.38649 -0.38329 -0.36874 -0.35294 -0.35117 -0.34479 -0.33833 -0.33583 -0.32766 -0.31596 -0.31221 -0.30178 -0.29499 -0.29066 -0.28621 -0.28224 -0.27371 -0.26540 -0.26113 -0.24798 -0.24489 -0.22969 -0.21708</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.03982 0.05822 0.07689 0.08071 0.08193 0.09564 0.09820 0.10409 0.10556 0.10856 0.11220 0.12061 0.13187 0.13637 0.14001 0.14610 0.14976 0.15711 0.15886 0.16465 0.16646 0.17047 0.17383 0.17590 0.18004 0.18739 0.19870 0.20113 0.20756 0.20939 0.21324 0.21737 0.23145 0.23624 0.23857 0.24999 0.25375 0.26178 0.26483 0.26907 0.27154 0.27882 0.29173 0.29494 0.29839 0.30897 0.31121 0.32234 0.32858 0.34465 0.34975 0.36755 0.37086 0.37536 0.38462 0.38938 0.40286 0.41490 0.41802 0.42210 0.43651 0.44686 0.45425 0.45495 0.46489 0.47346 0.49198 0.49687 0.49866 0.51697 0.52276 0.53303 0.54325 0.55883 0.57574 0.58385 0.59131 0.61214 0.63837 0.68067 0.69813 0.71523 0.75783 0.79018 0.81581 0.82275 0.84680 0.85994 0.87015 0.89757 0.90791 0.92262 0.94321 0.95006 0.96549 0.98935 1.00010 1.00826 1.03496 1.04774 1.06440 1.07985 1.08343 1.09212 1.09855 1.10801 1.12714 1.13120 1.13948 1.15054 1.18611 1.19135 1.20275 1.21886 1.22764 1.24196 1.25653 1.26098 1.30867 1.35092 1.36118 1.43149 1.43735 1.46681 1.52710 1.69582 1.77428 22.38396 22.49549 22.49723 22.56660 22.59319 22.61805 22.63323 22.64592 22.66115 22.67918 22.69252 22.69915 22.71307 22.73196 41.51824 41.57979</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">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="38">-0.278599 -0.270840 0.351482 0.307512 -0.249812 -0.371480 -0.594989 -0.199404 -0.561199 -0.485680 -0.474738 -0.791162 -0.768021 0.249517 -0.261515 -0.666022 0.291061 0.257301 0.262366 0.232891 0.233525 0.236777 0.221024 0.216787 0.227717 0.217189 0.218070 0.203599 0.221201 0.230903 0.204316 0.231222 0.216065 0.232362 0.220441 0.214413 0.225820 0.249900</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">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="16">-0.278599 -0.270840 0.351482 0.307512 0.041249 -0.114179 -0.099732 0.034121 -0.103398 -0.041176 -0.039479 -0.135459 -0.116418 0.249517 0.191288 0.024110</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">-1.64417088e-01 5.03223655e-01 -2.46889128e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.83102586e+02 1.34285682e+00 1.38628386e+02 -5.10281287e+00 -1.25817335e+00 1.30564926e+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">-18.0071 -14.5270 -6.1005 -0.0011 -0.0009 -0.0004 29.7196 45.9465 63.1605</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">29.2167 45.8037 63.0857 81.7849 97.4974 137.1204 179.5728 200.9245 210.1663 230.3518 236.4575 263.6286 273.8744 306.7704 329.7376 346.0045 362.1427 392.6892 422.5565 443.4684 452.8257 485.8910 563.2698 585.0365 647.8286 685.1605 721.9889 745.8504 780.2965 798.6987 807.8517 817.8756 836.3158 852.9865 880.6374 890.1322 899.2992 928.8330 934.6182 946.7987 963.2957 965.2309 971.5632 978.6198 991.4606 1021.3985 1030.8025 1059.5347 1065.0612 1083.0764 1094.6620 1099.2042 1111.8932 1124.1663 1135.5771 1155.8055 1169.1050 1191.4580 1192.8595 1202.8408 1225.5815 1229.4797 1243.9289 1267.4534 1278.7253 1284.8367 1294.4228 1313.8180 1326.5568 1351.3988 1374.1830 1388.0004 1391.2367 1397.2311 1447.7648 1455.5493 1458.5469 1462.3980 1464.3416 1468.7590 1476.3249 1481.7139 1484.4260 1485.5470 1500.9830 1621.5900 2971.7489 2977.3334 2992.7530 2998.9610 3011.6533 3014.4825 3027.5389 3048.4720 3053.9172 3055.6632 3063.6009 3074.3561 3081.5739 3083.2341 3086.6119 3087.5919 3087.7128 3090.1247 3091.3918 3117.5405 3162.0764 3191.3509</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">3.7885 2.9031 3.1673 3.4955 4.0525 4.5689 1.2215 1.3829 1.5832 1.7457 2.4250 1.8532 2.1932 2.1848 3.3296 2.4973 3.1753 3.0853 2.3479 2.6836 2.6383 2.6807 3.8937 3.2804 3.5383 3.7053 4.4696 3.3290 1.8146 1.5788 2.1137 1.7517 3.0232 3.3928 2.2022 2.3808 2.1752 1.4711 2.7657 1.8123 1.5887 1.6654 1.8015 2.1017 1.6049 1.4067 3.5813 1.6822 1.3689 1.3870 2.0272 1.2991 1.3044 2.2996 1.8133 1.6788 2.5067 1.9317 1.8941 1.8850 1.8376 1.6525 1.7343 1.3827 1.1179 1.7145 1.7144 1.4999 1.8140 1.3409 1.2149 1.2717 1.4522 1.5030 1.3151 1.0996 1.0537 1.0442 1.0722 1.0752 1.0742 1.0725 1.0513 1.0729 1.0790 8.7710 1.0364 1.0365 1.0361 1.0606 1.0639 1.0618 1.0588 1.0888 1.0998 1.1004 1.0977 1.1030 1.1031 1.0975 1.0582 1.0985 1.0978 1.0900 1.1036 1.1056 1.0901 1.1143</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0019 0.0036 0.0074 0.0138 0.0227 0.0506 0.0232 0.0329 0.0412 0.0546 0.0799 0.0759 0.0969 0.1211 0.2133 0.1762 0.2454 0.2803 0.2470 0.3110 0.3187 0.3729 0.7279 0.6615 0.8749 1.0248 1.3727 1.0911 0.6509 0.5934 0.8127 0.6904 1.2458 1.4545 1.0063 1.1114 1.0365 0.7478 1.4234 0.9572 0.8686 0.9142 1.0019 1.1859 0.9295 0.8646 2.2421 1.1126 0.9149 0.9586 1.4312 0.9248 0.9501 1.7123 1.3777 1.3214 2.0186 1.6156 1.5879 1.6068 1.6263 1.4718 1.5811 1.3087 1.0769 1.6676 1.6925 1.5254 1.8808 1.4428 1.3517 1.4435 1.6561 1.7288 1.6241 1.3726 1.3207 1.3157 1.3546 1.3666 1.3795 1.3874 1.3649 1.3950 1.4323 13.5888 5.3928 5.4133 5.4673 5.6201 5.6856 5.6846 5.7180 5.9615 6.0433 6.0534 6.0699 6.1423 6.1718 6.1470 5.9401 6.1703 6.1667 6.1322 6.2141 6.3309 6.4218 6.6866</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">1.1359 0.3795 0.3548 0.8284 0.2419 3.0791 0.6228 3.3714 0.4677 0.1743 0.6724 1.6261 1.2662 1.7999 15.9254 1.2252 2.1438 0.5065 1.0363 0.5277 0.9822 2.5459 2.0385 0.9207 5.0654 1.3106 0.3235 4.3279 9.6551 3.9861 3.0378 1.0536 46.2489 8.9044 3.4852 12.5085 1.0054 1.6662 1.0398 4.3033 10.7458 3.8309 15.6270 1.8034 10.8713 1.6081 66.5224 0.8083 16.8418 42.0492 67.8559 45.7212 24.6397 314.9983 2.2848 8.8817 7.3531 4.8634 1.0699 2.3950 10.1959 6.1030 2.5503 1.9140 3.7834 0.7665 30.5371 4.6670 25.7624 4.0792 8.9377 49.7537 56.5579 46.7518 26.3427 17.6355 2.1473 13.9196 0.3219 9.8142 11.2135 15.3066 13.1267 17.7617 5.6639 136.9836 22.5940 36.8849 24.6696 28.2179 67.0758 30.8399 33.2290 44.9774 1.0685 11.3519 88.1816 11.0542 86.0361 37.1946 22.9079 27.0632 25.3772 8.6497 2.4094 34.5580 2.7447 7.1329</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12312">-0.08 -0.06 -0.03 0.01 0.02 0.20 -0.01 0.01 0.06 0.01 0.00 0.01 0.03 0.01 0.04 -0.01 0.01 0.10 -0.04 0.01 0.07 0.08 0.01 -0.06 0.13 0.03 0.00 -0.01 0.00 -0.05 0.03 0.00 -0.13 -0.06 -0.04 -0.02 0.05 0.04 0.07 -0.02 -0.01 0.11 -0.11 -0.10 -0.09 0.01 0.06 -0.23 0.03 0.01 0.09 0.00 0.01 0.09 -0.06 0.02 0.09 -0.07 0.02 0.06 0.13 0.02 -0.10 0.17 0.05 0.06 0.17 0.04 -0.04 -0.09 0.00 -0.05 0.01 0.00 -0.06 0.08 0.00 -0.19 -0.03 -0.01 -0.18 -0.11 -0.04 0.03 -0.05 -0.06 -0.07 -0.09 -0.07 -0.06 0.00 0.03 0.13 0.10 0.07 0.10 0.07 0.04 0.04 -0.12 -0.13 0.07 -0.23 -0.20 -0.20 -0.02 0.04 -0.29 0.02 0.10 -0.38 0.13 0.17 -0.12 0.00 0.07 -0.01 0.00 0.08 0.01 0.01 0.04 0.01 -0.02 -0.01 0.00 0.06 0.03 0.02 0.00 0.08 0.00 0.01 0.08 0.01 0.03 -0.03 -0.01 0.07 0.00 0.01 0.06 -0.01 0.01 0.05 -0.06 -0.03 -0.07 -0.06 0.00 -0.07 0.02 0.02 0.00 0.08 0.00 -0.04 0.02 -0.05 -0.07 -0.30 0.01 0.07 0.05 0.05 -0.02 0.08 -0.02 0.03 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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.05111 0.01465 0.01374</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.06486 0.30525 0.28624</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.330487</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.346885</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.347829</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.286675</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-695.854205</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-695.837808</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-695.836863</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-695.898017</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">217.674</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">64.852</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">128.709</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.097</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.513</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">215.896</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">58.890</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">54.098</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.882</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.991</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.358</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.848</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.504</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.916</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.844</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.867</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.333</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.839</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.125</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.825</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.042</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.876</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.829</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.670</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.740</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.638</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.722</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.572</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.697</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.380</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.713</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.261</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.724</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.583</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.184</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.736</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.550</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.113</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.760</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.486</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.990</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.421</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.883</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.803</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.375</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.816</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.811</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.355</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.787</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.842</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.281</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.694</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.919</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.111</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.517</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.942</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.064</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.476</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.141904e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.151996</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">46.401686</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.383183e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.583406</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">12.856268</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.130155e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.114460</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.684234</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.284531e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.454130</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.861183</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4179 1.2791 -0.6275</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4847</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.8992 -100.5126 -96.3227</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.5128 -3.1750 2.6401</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.3456 -5.2678 -1.0779 1.5128 -3.1750 2.6401</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">77.9645 1.8850 0.3357 -5.6737 1.6170 -19.6705 9.0659 -1.0585 -2.2662 3.9203</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3785.1377 -937.4264 -634.6827 -18.6341 -60.9488 17.1469 13.0987 -15.8448 -6.7843 -856.9082 -774.2491 -262.4480 8.6367 3.8818 0.5173</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="143">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="61">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-696.1846927</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.149E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.01E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3304873</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3468851</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H22O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2114807 -0.192205 0.5094648</array>
                  <array dataType="xsd:double"
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                        inline="InChI=1S/C14H22O2/c1-4-16-12(15)11-8-14(11)10-6-5-9(7-10)13(14,2)3/h9-11H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,15,11,10,9,7,8,5,6,14,4,3,2,1/E:(2,3)/CRV:12.3,15.1/rA:38OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3s6;s4;s5s8;s5;s8s10;s4;s4;s1s2s6;s1;s15;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
