<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243678</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jan-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="-0.07983"
                        y3="-0.90376"
                        z3="0.38908"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.31355"
                        y3="-1.9302"
                        z3="-1.19853"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.20968"
                        y3="-1.22625"
                        z3="0.81797"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.82482"
                        y3="-0.27576"
                        z3="-0.21609"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.97234"
                        y3="-1.94033"
                        z3="0.27031"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.04838"
                        y3="0.45432"
                        z3="0.35188"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.66314"
                        y3="1.40611"
                        z3="-0.68411"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.53419"
                        y3="-3.13325"
                        z3="1.10295"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.88199"
                        y3="2.13719"
                        z3="-0.1259"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.19017"
                        y3="-1.01778"
                        z3="-0.40885"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.13756"
                        y3="0.09607"
                        z3="-0.15665"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.33476"
                        y3="0.12629"
                        z3="-0.89008"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.85769"
                        y3="1.09759"
                        z3="0.78445"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.24925"
                        y3="1.16006"
                        z3="-0.67839"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.77728"
                        y3="2.12884"
                        z3="0.99077"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.97057"
                        y3="2.15961"
                        z3="0.26075"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.95655"
                        y3="-1.9755"
                        z3="1.14435"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.92895"
                        y3="-0.66002"
                        z3="1.7307"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.1097"
                        y3="-0.83716"
                        z3="-1.12692"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.05973"
                        y3="0.45927"
                        z3="-0.53923"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.06015"
                        y3="-2.20155"
                        z3="-0.8077"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.8080"
                        y3="-0.27917"
                        z3="0.68371"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.76302"
                        y3="1.02217"
                        z3="1.25839"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.95029"
                        y3="0.8403"
                        z3="-1.59207"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.90466"
                        y3="2.14265"
                        z3="-1.0150"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.30306"
                        y3="-3.91292"
                        z3="1.13173"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.3043"
                        y3="-2.84674"
                        z3="2.13635"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.37633"
                        y3="-3.58663"
                        z3="0.68286"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.66967"
                        y3="1.43761"
                        z3="0.1760"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.62449"
                        y3="2.7395"
                        z3="0.75269"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.31328"
                        y3="2.81399"
                        z3="-0.87208"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.53906"
                        y3="-0.66101"
                        z3="-1.62099"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.9216"
                        y3="1.06198"
                        z3="1.34797"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.17888"
                        y3="1.18736"
                        z3="-1.24489"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.56412"
                        y3="2.90852"
                        z3="1.72026"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.68624"
                        y3="2.96542"
                        z3="0.42391"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
               </bondArray>
               <formula concise="C14H20O2"/>
               <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/C14H20O2/c1-3-4-6-9-12(2)16-14(15)13-10-7-5-8-11-13/h5,7-8,10-12H,3-4,6,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,16,4,14,15,3,12,13,5,11,10,2,1/E:(7,8)(10,11)/CRV:5.3,7.3,8.3,10.3,11.3,13.3,14.3,15.1/rA:36OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s1s2;s10;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;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-12419.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=000243678.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000243678</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 10 10 4 5 17 18 6 19 20 8 21 7 22 23 9 24 25 26 27 28 29 30 31 11 12 13 14 32 15 33 16 34 16 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4818 1.3721 1.213 1.5333 1.53 1.1071 1.1102 1.5339 1.1072 1.1091 1.5193 1.1127 1.5353 1.1069 1.1071 1.527 1.1077 1.1078 1.0954 1.0967 1.1005 1.0959 1.0959 1.0958 1.4838 1.4043 1.4025 1.3963 1.0935 1.397 1.0932 1.3996 1.089 1.3992 1.0888 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">5 4 4 4 5 5 17 3 3 3 6 6 19 1 1 1 3 3 8 4 4 4 7 7 22 6 6 6 9 9 24 5 5 5 26 26 27 7 7 7 29 29 30 1 1 2 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">10 5 17 18 17 18 18 6 19 20 19 20 20 3 8 21 8 21 21 7 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 11 11 12 13 13 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">118.0267 111.8609 110.3461 109.8602 109.587 109.137 105.8661 111.4289 110.1015 109.3036 109.9195 110.0432 105.8934 102.6545 107.4909 107.3326 113.7981 113.1133 111.6781 111.3846 110.0627 109.9826 109.774 109.7402 105.7425 111.7003 109.8919 109.8505 109.7111 109.717 105.7995 111.767 111.8212 110.6635 107.9576 107.3105 107.0906 111.6413 111.633 111.157 107.39 107.3951 107.3934 121.5621 110.8216 127.6155 118.144 121.5118 120.3442 119.6753 119.5287 120.7959 119.6614 119.5706 120.7681 120.0038 119.9194 120.0768 120.0361 119.9126 120.0513 120.2792 119.8462 119.8746</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">10 10 10 5 5 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 1 1 1 3 3 3 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 2 2 10 10 13 13 10 10 12 12 11 11 32 32 11 11 33 33 12 12 34 34 13 13 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">5 5 5 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">3 8 21 2 11 6 19 20 6 19 20 6 19 20 1 8 21 1 8 21 1 8 21 7 22 23 7 22 23 7 22 23 26 27 28 26 27 28 26 27 28 9 24 25 9 24 25 9 24 25 29 30 31 29 30 31 29 30 31 12 13 12 13 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">157.9837 -81.7273 38.5422 -0.521 179.7869 178.9279 -58.838 57.0856 -58.7942 63.4399 179.3635 57.5631 179.7972 -64.2792 -78.7737 165.3977 36.5552 158.5154 42.6868 -86.1557 43.0078 -72.8209 158.3366 -179.9781 58.0295 -58.0837 57.6829 -64.3095 179.5774 -58.5651 179.4424 63.3293 -175.2924 -54.1285 65.1686 -62.3373 58.8266 178.1237 67.2302 -171.6058 -52.3088 179.9865 -58.0061 58.0002 -57.8542 64.1533 -179.8405 57.9517 179.9592 -64.0346 60.1241 -60.0915 -179.9798 -61.9873 177.797 57.9087 -177.8128 61.9716 -57.9168 -179.7079 0.3194 0.6233 -179.3494 -179.9961 -0.0168 -0.023 179.9563 179.9875 0.0065 0.0154 -179.9657 0.0132 -179.9962 -179.9659 0.0248 0.0021 -179.9923 179.9829 -0.0115 0.0042 179.9974 -179.9864 0.0068 -0.0119 179.9949 179.9825 -0.0107</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">197</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9316 NPrTT= 46756 LenC2= 8181 LenP2D= 26209.</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= 200 RedAO= T EigKep= 9.68D-04 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 197</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="102">0.00269 0.00305 0.00323 0.00342 0.00409 0.00501 0.00617 0.00871 0.01717 0.02046 0.02057 0.02083 0.02090 0.02097 0.02105 0.02108 0.02113 0.02119 0.03261 0.03436 0.03473 0.03484 0.04064 0.04777 0.04792 0.04805 0.04818 0.05263 0.05483 0.05551 0.05585 0.05774 0.06068 0.07776 0.08365 0.08396 0.08399 0.08544 0.12224 0.12241 0.12254 0.12308 0.15312 0.15919 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16045 0.16057 0.16398 0.19095 0.21393 0.21898 0.21913 0.21996 0.22005 0.22503 0.23479 0.24471 0.25148 0.25851 0.27382 0.28981 0.29099 0.29348 0.29954 0.30470 0.30869 0.32331 0.32544 0.32689 0.32774 0.32835 0.32852 0.32898 0.32926 0.32941 0.33572 0.34028 0.34093 0.34140 0.34157 0.34229 0.34409 0.34438 0.34713 0.34819 0.34936 0.34987 0.35761 0.41492 0.41761 0.45236 0.45687 0.45827 0.46899 0.50736 0.85459</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.15748845D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00178453 0.00000176 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000234 0.00000198 0.00000198</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="187">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="187">2.85246 2.63811 2.37797 2.91708 2.90188 2.09610 2.09449 2.92002 2.09793 2.09327 2.89908 2.09192 2.92026 2.09889 2.09828 2.91801 2.09596 2.09597 2.08921 2.08720 2.08431 2.09115 2.09110 2.08919 2.82305 2.68181 2.68201 2.66415 2.06938 2.66660 2.06631 2.67523 2.06992 2.67469 2.07023 2.07099 2.04313 1.98382 1.91512 1.91995 1.88003 1.89777 1.86289 1.97182 1.90806 1.90269 1.90793 1.91106 1.85888 1.84190 1.89270 1.86433 1.99544 1.94076 1.92182 1.97445 1.91243 1.90769 1.90584 1.90576 1.85376 1.97160 1.90536 1.90458 1.91238 1.91232 1.85387 1.91860 1.93298 1.93298 1.89114 1.88536 1.90162 1.93752 1.93656 1.94696 1.87770 1.88110 1.88118 2.15062 1.95554 2.17700 2.05836 2.13214 2.09268 2.09549 2.06878 2.11891 2.09154 2.07998 2.11166 2.09446 2.09363 2.09510 2.09743 2.09207 2.09368 2.09476 2.09446 2.09396 2.64496 -1.49288 0.57798 -0.01800 3.12993 3.11073 -1.04375 0.98187 -1.06632 1.06239 3.08801 0.97810 3.10681 -1.15075 -1.15519 3.04965 0.85998 3.00224 0.92389 -1.26577 0.98965 -1.08870 3.00482 3.13194 1.00095 -1.02380 1.00316 -1.12783 3.13061 -1.02710 3.12510 1.10035 3.14060 -1.05333 1.05850 -1.09312 0.99614 3.10797 1.10646 -3.08746 -0.97564 3.13095 -1.01992 0.99927 -1.01756 1.11475 3.13394 1.00242 3.13473 -1.12927 1.04547 -1.04163 -3.13940 -1.08290 3.11319 1.01542 -3.11039 1.08571 -1.01206 3.10515 -0.03791 -0.02999 3.11014 -3.14123 -0.00015 0.00179 -3.14032 -3.14017 0.00014 -0.00007 3.14024 -0.00203 3.14028 3.14010 -0.00078 -0.00141 3.14034 3.14148 0.00006 0.00054 -3.14048 3.14142 0.00040 0.00118 -3.14098 -3.14057 0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="187">-0.00008 -0.00009 -0.00007 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00010 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00007 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="187">-0.00009 -0.00014 -0.00012 0.00005 -0.00003 0.00007 -0.00005 0.00004 -0.00002 -0.00003 0.00005 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00000 0.00005 0.00000 0.00003 0.00002 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00025 0.00024 -0.00015 0.00006 -0.00018 0.00008 -0.00007 -0.00003 -0.00002 0.00009 0.00000 0.00000 -0.00003 0.00018 -0.00010 0.00002 -0.00011 -0.00003 0.00005 0.00008 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00001 -0.00005 0.00024 -0.00001 0.00002 0.00000 -0.00017 -0.00009 0.00002 0.00001 0.00007 -0.00001 -0.00005 -0.00005 0.00009 -0.00001 -0.00003 0.00000 0.00004 -0.00004 0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00013 -0.00021 -0.00020 -0.00032 -0.00068 0.00017 0.00013 0.00013 -0.00001 -0.00005 -0.00005 -0.00015 -0.00019 -0.00019 0.00001 0.00008 0.00013 0.00018 0.00025 0.00029 0.00031 0.00038 0.00043 -0.00070 -0.00071 -0.00066 -0.00065 -0.00066 -0.00061 -0.00061 -0.00062 -0.00057 -0.00015 -0.00001 -0.00011 -0.00006 0.00008 -0.00002 -0.00014 0.00000 -0.00010 -0.00028 -0.00027 -0.00032 -0.00027 -0.00026 -0.00031 -0.00033 -0.00032 -0.00036 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00006 0.00005 0.00005 -0.00036 -0.00047 -0.00073 -0.00084 -0.00009 -0.00005 0.00001 0.00006 0.00013 0.00016 0.00002 0.00005 -0.00004 -0.00003 -0.00008 -0.00008 -0.00003 -0.00004 -0.00006 -0.00007 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="187">-0.00030 -0.00018 -0.00005 -0.00011 0.00006 -0.00005 0.00007 -0.00003 0.00003 0.00003 -0.00004 0.00004 -0.00007 0.00004 0.00002 -0.00005 0.00002 0.00003 -0.00003 0.00005 0.00006 0.00004 0.00003 0.00003 0.00029 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00016 -0.00004 -0.00001 -0.00010 0.00019 -0.00006 0.00001 -0.00013 0.00015 -0.00006 0.00006 -0.00004 0.00002 0.00018 -0.00013 0.00003 0.00001 0.00001 -0.00010 0.00003 0.00002 -0.00013 0.00003 0.00001 0.00003 -0.00006 0.00005 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00015 0.00006 0.00011 0.00002 -0.00003 0.00006 -0.00004 -0.00007 0.00002 0.00002 0.00002 -0.00020 0.00022 -0.00002 -0.00011 0.00015 -0.00003 0.00004 0.00003 -0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00041 0.00045 0.00028 0.00009 0.00015 -0.00136 -0.00126 -0.00118 -0.00114 -0.00104 -0.00096 -0.00118 -0.00109 -0.00101 0.00007 0.00011 0.00022 -0.00004 0.00000 0.00011 -0.00013 -0.00009 0.00002 -0.00042 -0.00050 -0.00048 -0.00056 -0.00065 -0.00062 -0.00061 -0.00069 -0.00067 -0.00004 -0.00001 -0.00011 0.00010 0.00014 0.00004 0.00005 0.00008 -0.00001 -0.00076 -0.00076 -0.00073 -0.00068 -0.00069 -0.00065 -0.00063 -0.00063 -0.00059 0.00025 0.00021 0.00026 0.00023 0.00019 0.00024 0.00020 0.00016 0.00021 -0.00127 -0.00134 -0.00121 -0.00128 -0.00004 0.00000 0.00003 0.00007 0.00011 0.00015 0.00003 0.00008 -0.00006 -0.00006 -0.00010 -0.00011 -0.00006 -0.00009 -0.00011 -0.00013 0.00003 0.00006 0.00003 0.00006 0.00004 0.00000 0.00006 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="187">-0.00039 -0.00032 -0.00017 -0.00006 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00009 0.00002 0.00001 0.00002 0.00034 -0.00003 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00009 0.00021 -0.00016 -0.00004 0.00001 0.00003 -0.00005 -0.00016 0.00013 0.00003 0.00006 -0.00004 -0.00001 0.00036 -0.00024 0.00005 -0.00010 -0.00001 -0.00005 0.00011 0.00001 -0.00013 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00003 0.00023 -0.00016 0.00008 0.00011 -0.00014 -0.00012 0.00008 -0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00012 0.00019 -0.00007 -0.00011 0.00018 -0.00007 0.00006 0.00004 -0.00010 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00002 0.00028 0.00024 0.00009 -0.00023 -0.00053 -0.00119 -0.00113 -0.00105 -0.00115 -0.00109 -0.00101 -0.00134 -0.00128 -0.00120 0.00008 0.00019 0.00034 0.00014 0.00025 0.00041 0.00019 0.00029 0.00045 -0.00112 -0.00121 -0.00114 -0.00122 -0.00131 -0.00124 -0.00122 -0.00131 -0.00124 -0.00020 -0.00001 -0.00022 0.00004 0.00022 0.00002 -0.00010 0.00009 -0.00012 -0.00105 -0.00104 -0.00105 -0.00095 -0.00094 -0.00095 -0.00095 -0.00094 -0.00095 0.00025 0.00021 0.00025 0.00022 0.00018 0.00023 0.00026 0.00021 0.00026 -0.00163 -0.00181 -0.00193 -0.00212 -0.00013 -0.00005 0.00005 0.00013 0.00024 0.00031 0.00005 0.00012 -0.00010 -0.00010 -0.00019 -0.00019 -0.00009 -0.00013 -0.00017 -0.00020 0.00005 0.00009 0.00005 0.00009 0.00004 0.00001 0.00008 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="187">2.85207 2.63780 2.37780 2.91702 2.90191 2.09612 2.09452 2.92003 2.09794 2.09327 2.89909 2.09194 2.92020 2.09891 2.09828 2.91797 2.09596 2.09599 2.08919 2.08721 2.08440 2.09117 2.09112 2.08921 2.82339 2.68178 2.68203 2.66417 2.06939 2.66662 2.06630 2.67523 2.06992 2.67470 2.07024 2.07100 2.04322 1.98403 1.91496 1.91990 1.88004 1.89780 1.86284 1.97166 1.90819 1.90272 1.90799 1.91102 1.85887 1.84226 1.89246 1.86439 1.99534 1.94074 1.92177 1.97457 1.91244 1.90756 1.90585 1.90576 1.85376 1.97158 1.90539 1.90460 1.91237 1.91233 1.85384 1.91883 1.93282 1.93307 1.89124 1.88522 1.90150 1.93760 1.93653 1.94696 1.87771 1.88107 1.88116 2.15050 1.95574 2.17693 2.05825 2.13233 2.09261 2.09555 2.06882 2.11881 2.09158 2.07997 2.11164 2.09445 2.09364 2.09509 2.09744 2.09205 2.09369 2.09473 2.09447 2.09399 2.64523 -1.49264 0.57807 -0.01823 3.12940 3.10954 -1.04488 0.98082 -1.06747 1.06130 3.08700 0.97677 3.10553 -1.15195 -1.15510 3.04983 0.86033 3.00239 0.92414 -1.26537 0.98984 -1.08841 3.00527 3.13082 0.99974 -1.02493 1.00194 -1.12914 3.12937 -1.02832 3.12379 1.09911 3.14040 -1.05334 1.05828 -1.09308 0.99636 3.10799 1.10636 -3.08738 -0.97575 3.12991 -1.02096 0.99822 -1.01852 1.11380 3.13299 1.00147 3.13378 -1.13022 1.04571 -1.04142 -3.13914 -1.08269 3.11336 1.01564 -3.11013 1.08592 -1.01180 3.10352 -0.03972 -0.03192 3.10802 -3.14136 -0.00020 0.00184 -3.14018 -3.13993 0.00045 -0.00002 3.14037 -0.00212 3.14018 3.13991 -0.00097 -0.00151 3.14021 3.14131 -0.00015 0.00060 -3.14039 3.14147 0.00049 0.00123 -3.14097 -3.14050 0.00049</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000097 0.000017 0.007711 0.001784</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">-2.056907e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 10 10 4 5 17 18 6 19 20 8 21 7 22 23 9 24 25 26 27 28 29 30 31 11 12 13 14 32 15 33 16 34 16 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.5095 1.396 1.2584 1.5437 1.5356 1.1092 1.1084 1.5452 1.1102 1.1077 1.5341 1.107 1.5453 1.1107 1.1104 1.5441 1.1091 1.1091 1.1056 1.1045 1.103 1.1066 1.1066 1.1055 1.4939 1.4192 1.4193 1.4098 1.0951 1.4111 1.0934 1.4157 1.0954 1.4154 1.0955 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">5 4 4 4 5 5 17 3 3 3 6 6 19 1 1 1 3 3 8 4 4 4 7 7 22 6 6 6 9 9 24 5 5 5 26 26 27 7 7 7 29 29 30 1 1 2 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">10 5 17 18 17 18 18 6 19 20 19 20 20 3 8 21 8 21 21 7 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 11 11 12 13 13 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">117.0625 113.6645 109.7283 110.0049 107.7175 108.7344 106.7358 112.9768 109.3237 109.0158 109.3162 109.4955 106.5061 105.5329 108.4436 106.8185 114.3301 111.1971 110.1123 113.1278 109.5743 109.3027 109.1965 109.192 106.2126 112.9641 109.169 109.1244 109.5711 109.5681 106.2189 109.9275 110.7518 110.7519 108.3541 108.0234 108.9547 111.0118 110.9568 111.5525 107.5844 107.7792 107.7838 123.2216 112.0444 124.7329 117.9354 122.1628 119.9018 120.0628 118.5325 121.4047 119.8367 119.174 120.9893 120.0037 119.9559 120.0404 120.1741 119.8667 119.9592 120.0209 120.004 119.9751</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">10 10 10 5 5 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 1 1 1 3 3 3 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 2 2 10 10 13 13 10 10 12 12 11 11 32 32 11 11 33 33 12 12 34 34 13 13 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">5 5 5 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">3 8 21 2 11 6 19 20 6 19 20 6 19 20 1 8 21 1 8 21 1 8 21 7 22 23 7 22 23 7 22 23 26 27 28 26 27 28 26 27 28 9 24 25 9 24 25 9 24 25 29 30 31 29 30 31 29 30 31 12 13 12 13 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">151.5448 -85.5358 33.1159 -1.0314 179.3318 178.2315 -59.8027 56.2571 -61.0955 60.8703 176.9301 56.0413 178.0071 -65.9332 -66.1873 174.7319 49.2734 172.0159 52.9351 -72.5234 56.703 -62.3778 172.1637 179.4468 57.3503 -58.6592 57.4767 -64.6198 179.3707 -58.8486 179.0549 63.0454 179.943 -60.3512 60.6477 -62.6312 57.0746 178.0734 63.3955 -176.8987 -55.8998 179.3903 -58.4373 57.2539 -58.302 63.8703 179.5615 57.4343 179.6066 -64.7022 59.9008 -59.6809 -179.8743 -62.0459 178.3725 58.1791 -178.212 62.2064 -57.987 177.912 -2.1718 -1.7183 178.1979 -179.9792 -0.0088 0.1026 -179.927 -179.9185 0.008 -0.0039 179.9226 -0.1161 179.9248 179.9144 -0.0447 -0.081 179.9284 179.9938 0.0032 0.0312 -179.936 179.9902 0.023 0.0678 -179.965 -179.9416</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.079832"
                                 y3="-0.903759"
                                 z3="0.389081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.313546"
                                 y3="-1.930204"
                                 z3="-1.198525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.209684"
                                 y3="-1.226254"
                                 z3="0.817972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.824815"
                                 y3="-0.275757"
                                 z3="-0.216094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.972343"
                                 y3="-1.940334"
                                 z3="0.27031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.048376"
                                 y3="0.454317"
                                 z3="0.351879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.663137"
                                 y3="1.40611"
                                 z3="-0.684112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.534185"
                                 y3="-3.133252"
                                 z3="1.102951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.881992"
                                 y3="2.137185"
                                 z3="-0.1259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.190171"
                                 y3="-1.017775"
                                 z3="-0.40885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.137556"
                                 y3="0.09607"
                                 z3="-0.156652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.334755"
                                 y3="0.126292"
                                 z3="-0.890081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.857689"
                                 y3="1.097591"
                                 z3="0.784447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.249255"
                                 y3="1.160057"
                                 z3="-0.678392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.777282"
                                 y3="2.128844"
                                 z3="0.990774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.970567"
                                 y3="2.159611"
                                 z3="0.260753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.956547"
                                 y3="-1.975499"
                                 z3="1.144348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.928949"
                                 y3="-0.660022"
                                 z3="1.730703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.1097"
                                 y3="-0.837156"
                                 z3="-1.126918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.059735"
                                 y3="0.459272"
                                 z3="-0.539234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.060147"
                                 y3="-2.201549"
                                 z3="-0.807701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.808001"
                                 y3="-0.279173"
                                 z3="0.683706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.763024"
                                 y3="1.022169"
                                 z3="1.258393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.950293"
                                 y3="0.8403"
                                 z3="-1.592072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.904664"
                                 y3="2.142646"
                                 z3="-1.014995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.303059"
                                 y3="-3.91292"
                                 z3="1.131734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.3043"
                                 y3="-2.846736"
                                 z3="2.136348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.376332"
                                 y3="-3.586626"
                                 z3="0.682864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.669668"
                                 y3="1.43761"
                                 z3="0.175997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.624494"
                                 y3="2.739503"
                                 z3="0.752692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.313283"
                                 y3="2.813986"
                                 z3="-0.872083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.539062"
                                 y3="-0.661012"
                                 z3="-1.620989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.921602"
                                 y3="1.061976"
                                 z3="1.347966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.178882"
                                 y3="1.187355"
                                 z3="-1.244887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.564121"
                                 y3="2.90852"
                                 z3="1.720258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.686244"
                                 y3="2.965416"
                                 z3="0.42391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O2/c1-3-4-6-9-12(2)16-14(15)13-10-7-5-8-11-13/h5,7-8,10-12H,3-4,6,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,16,4,14,15,3,12,13,5,11,10,2,1/E:(7,8)(10,11)/CRV:5.3,7.3,8.3,10.3,11.3,13.3,14.3,15.1/rA:36OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s1s2;s10;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.257461 0.000000 2.351560 4.120067 0.000000 3.032754 4.563814 1.533337 0.000000 1.481778 2.717143 1.529986 2.537530 0.000000 4.346016 6.069588 2.534236 1.533852 3.899101 0.000000 5.383586 6.864135 3.899363 2.535181 5.072629 1.535291 0.000000 2.420179 3.187197 2.554438 3.892575 1.519318 5.077824 6.391216 0.000000 6.712369 8.334863 5.068477 3.895736 6.394357 2.534258 1.526984 7.608326 0.000000 1.372059 1.212986 3.620438 4.087525 2.447211 5.494373 6.341309 3.119966 7.749150 0.000000 2.351959 2.422866 4.647250 4.976637 3.741752 6.217130 6.945779 4.376451 8.275279 1.483844 0.000000 3.645790 2.899931 5.957149 6.209364 4.916151 7.494044 8.102261 5.437417 9.464465 2.477844 1.404321 0.000000 2.706010 3.660029 4.684539 4.981266 4.183588 5.956721 6.691265 4.870579 7.862070 2.518792 1.402511 2.434993 0.000000 4.773146 4.294024 7.046381 7.233101 6.146344 8.391079 8.915790 6.669856 10.193242 3.764784 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="1.226469"
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                                 y3="0.508146"
                                 z3="-0.272704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.999865"
                                 y3="-2.314673"
                                 z3="-0.688644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.886067"
                                 y3="-0.358471"
                                 z3="0.43014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.939912"
                                 y3="0.862258"
                                 z3="1.307519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.764153"
                                 y3="1.051463"
                                 z3="-1.667829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.808776"
                                 y3="2.267736"
                                 z3="-0.798635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.273414"
                                 y3="-3.999248"
                                 z3="1.190695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.440969"
                                 y3="-2.873262"
                                 z3="2.3089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.44229"
                                 y3="-3.582754"
                                 z3="0.914502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.719038"
                                 y3="1.443482"
                                 z3="-0.080591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.75653"
                                 y3="2.665687"
                                 z3="0.796159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.240566"
                                 y3="2.958387"
                                 z3="-0.899143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.409353"
                                 y3="-0.588439"
                                 z3="-1.759647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.046355"
                                 y3="1.050177"
                                 z3="1.478849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.096027"
                                 y3="1.273256"
                                 z3="-1.482079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.720173"
                                 y3="2.910577"
                                 z3="1.772118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.742364"
                                 y3="3.019102"
                                 z3="0.289166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O2/c1-3-4-6-9-12(2)16-14(15)13-10-7-5-8-11-13/h5,7-8,10-12H,3-4,6,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,16,4,14,15,3,12,13,5,11,10,2,1/E:(7,8)(10,11)/CRV:5.3,7.3,8.3,10.3,11.3,13.3,14.3,15.1/rA:36OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s1s2;s10;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.336091 0.000000 2.424460 4.174935 0.000000 3.000716 4.548787 1.543651 0.000000 1.509457 2.787572 1.535610 2.577569 0.000000 4.376169 6.086541 2.575411 1.545208 3.954386 0.000000 5.383679 6.856233 3.958197 2.579059 5.156487 1.545333 0.000000 2.469262 3.335610 2.579305 3.957004 1.534128 5.154024 6.499007 0.000000 6.760597 8.364597 5.151145 3.958498 6.495750 2.575737 1.544143 7.729546 0.000000 1.396030 1.258367 3.674360 4.030643 2.478869 5.494614 6.297332 3.209124 7.757321 0.000000 2.397106 2.440762 4.764172 4.933203 3.799264 6.252364 6.891447 4.473849 8.293626 1.493894 0.000000 3.699431 2.884266 6.052861 6.136264 4.970487 7.490651 7.994014 5.558277 9.428335 2.496419 1.419153 0.000000 2.775314 3.714295 4.892813 5.014939 4.282998 6.092417 6.716379 4.966678 7.973827 2.550160 1.419258 2.456919 0.000000 4.847560 4.293291 7.189677 7.187368 6.226499 8.427208 8.820457 6.804712 10.181237 3.799143 2.450730 1.409807 2.832934 0.000000 4.186263 4.888336 6.246969 6.260174 5.693995 7.216510 7.685275 6.331378 8.855526 3.834050 2.449148 2.828797 1.411102 2.452024 0.000000 5.043054 5.122021 7.273905 7.242224 6.530636 8.308294 8.683605 7.136078 9.922107 4.321838 2.828648 2.446985 2.449954 1.415673 1.415383 0.000000 3.385478 4.853305 1.109211 2.183844 2.150621 2.834582 4.265841 2.750667 5.301324 4.555449 5.760718 7.006614 5.963283 8.198905 7.329722 8.340763 0.000000 2.609887 4.729574 1.108358 2.186762 2.163299 2.798923 4.249626 2.839722 5.262912 3.997087 4.854259 6.235009 4.689323 7.245660 5.970732 7.135006 1.779562 0.000000 3.440429 4.426162 2.179339 1.110178 2.825087 2.180606 2.804234 4.226648 4.248245 4.197504 5.236398 6.281460 5.572795 7.415432 6.827801 7.654823 2.519127 3.099684 0.000000 2.619312 4.212441 2.173514 1.107710 2.791726 2.181089 2.816825 4.255729 4.251115 3.507798 4.146657 5.331403 4.126247 6.275548 5.292980 6.260692 3.092656 2.550951 1.777163 0.000000 2.114441 2.408714 2.193819 2.773167 1.106997 4.244226 5.247907 2.178746 6.671094 2.556825 4.003848 4.963274 4.760564 6.304003 6.146362 6.807093 2.587497 3.092896 2.570009 3.021979 0.000000 4.986923 6.604226 2.803576 2.184324 4.249959 1.110685 2.179541 5.257956 2.805278 6.142685 7.059124 8.304378 6.986520 9.322817 8.174398 9.266901 2.608192 3.105563 2.544025 3.098563 4.492324 0.000000 4.462826 6.460611 2.809451 2.180567 4.233922 1.110360 2.179240 5.292622 2.798253 5.692252 6.290114 7.605678 5.895706 8.438080 6.940561 8.147785 3.179150 2.575898 3.096370 2.530554 4.766700 1.776283 0.000000 5.644095 6.780549 4.243930 2.809076 5.284150 2.178030 1.109132 6.663928 2.182189 6.411121 7.119695 8.115379 7.150776 9.017922 8.163944 9.041368 4.440326 4.781059 2.576958 3.147646 5.143884 2.530662 3.093197 0.000000 5.178387 6.629647 4.242790 2.799092 5.263679 2.177457 1.109139 6.685027 2.182157 5.970683 6.348033 7.387960 6.081407 8.089670 6.920774 7.881601 4.794399 4.452500 3.114317 2.580924 5.375923 3.093122 2.535439 1.774138 0.000000 3.436879 4.105178 2.858475 4.255612 2.175307 5.312202 6.693101 1.105560 7.844504 4.172428 5.514994 6.557150 6.041758 7.843324 7.418650 8.219925 2.578884 3.251721 4.387145 4.793680 2.538609 5.185071 5.545998 6.772451 7.047026 0.000000 2.725521 4.056982 2.828005 4.295229 2.184997 5.308260 6.731661 1.104497 7.849701 3.645980 4.657641 5.839426 4.863603 6.953832 6.158351 7.091549 3.063915 2.640966 4.804675 4.529325 3.099944 5.441765 5.215311 7.064542 6.886853 1.791980 0.000000 2.727317 2.845370 3.528128 4.757317 2.183848 6.077473 7.334835 1.102971 8.643023 2.975925 4.212324 5.087465 4.924179 6.356991 6.226822 6.846774 3.774879 3.826818 4.909553 4.907866 2.501583 6.246759 6.254301 7.433132 7.432000 1.787006 1.796627 0.000000 7.208695 8.783494 5.311619 4.286303 6.720918 2.844036 2.198700 7.842881 1.106589 8.264029 8.949145 10.116274 8.706344 10.960699 9.678719 10.762856 5.228438 5.475070 4.479717 4.819202 6.870400 2.620623 3.160413 2.548446 3.108795 7.803480 7.984866 8.805560 0.000000 6.845926 8.665307 5.308413 4.277926 6.702666 2.841465 2.197984 7.858611 1.106564 7.923414 8.342911 9.537644 7.844480 10.204592 8.647664 9.801295 5.531838 5.186148 4.809678 4.465837 7.045174 3.168155 2.610354 3.108338 2.548623 8.042098 7.824546 8.802408 1.785748 0.000000 7.532123 8.998397 6.091221 4.777671 7.352428 3.539313 2.204735 8.659395 1.105549 8.418098 8.870254 9.913682 8.557666 10.596770 9.344609 10.336263 6.285731 6.256767 4.934657 4.941428 7.437366 3.821414 3.815249 2.531212 2.529961 8.800494 8.828079 9.525565 1.787148 1.787180 0.000000 4.035970 2.537889 6.298641 6.406403 5.072661 7.848632 8.350501 5.596710 9.841158 2.666184 2.167441 1.095070 3.439149 2.189899 3.923599 3.448976 7.155463 6.639503 6.376982 5.711798 4.854702 8.582660 8.094673 8.336901 7.821935 6.501265 6.049667 4.992040 10.465765 10.056585 10.317043 0.000000 2.411033 4.021061 4.171796 4.371009 3.824029 5.313679 6.058534 4.523626 7.234818 2.764935 2.173220 3.442138 1.093444 3.926273 2.185338 3.446990 5.242658 3.797367 5.096586 3.551603 4.495248 6.186898 4.992747 6.607842 5.499243 5.564266 4.277206 4.706106 7.930187 7.025324 7.899071 4.330899 0.000000 5.823957 4.953961 8.169244 8.137589 7.140268 9.404036 9.733887 7.680446 11.111211 4.670351 3.443399 2.174749 3.928286 1.095354 3.444629 2.180937 9.153255 8.283007 8.279955 7.234364 7.117771 10.293751 9.465672 9.864422 8.986189 8.689809 7.888184 7.140147 11.899113 11.176189 11.475966 2.527413 5.021623 0.000000 4.830355 5.851713 6.654731 6.642476 6.303844 7.406874 7.844467 6.926302 8.872350 4.721574 3.442062 3.924314 2.175093 3.444278 1.095520 2.179941 7.736976 6.223772 7.330206 5.673571 6.870026 8.387041 6.983422 8.444209 7.046218 8.002029 6.613149 6.934522 9.730550 8.536214 9.350548 5.019109 2.519675 4.349173 0.000000 6.112153 6.196323 8.301302 8.224283 7.607848 9.215239 9.513914 8.197382 10.688028 5.417691 3.924567 3.439549 3.441828 2.181014 2.180443 1.095919 9.378723 8.111566 8.658736 7.212335 7.898003 10.204634 9.003939 9.903297 8.652736 9.287603 8.103469 7.903555 11.575103 10.517067 11.047194 4.357626 4.353446 2.512044 2.510016 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6824312 0.2247762 0.1856134</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= 192 192 192 192 192 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9316 NPrTT= 46756 LenC2= 8156 LenP2D= 26064.</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= 200 RedAO= T EigKep= 1.05D-03 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 192 192 192 192 192 MxSgAt= 36 MxSgA2= 36.</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">-694.637330779999</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.691368029267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054037249268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.904711154329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213343125062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.925594117509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.979117036820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.912945823511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.987351706002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.022912999081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109967175570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.024521807078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001608807996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.024785988022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000264180944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.024873735841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087747819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.024881542681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007806840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.025140528708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000258986028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.025140982164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000453456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.025140872376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000109788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.025141140342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000267966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.025141170671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.025141171367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.025141171533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.025141171530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-695.025141172</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">6.921111419374e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.724097778680e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.284152868081e+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=206216272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141022 IEndB=      141022 NGot=   939524096 MDV=   737368025</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368025 LenY=   737327584</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=  20100 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">2.31997076e-01 5.23807937e-01 5.48938113e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006053962 0.013021768 0.011022892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015820443 -0.047631395 -0.047636561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003514794 -0.003630970 -0.002037609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000844323 0.000777889 0.003791305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003625505 0.000146128 0.006009399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001457669 0.001724898 -0.005410022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000497468 0.000597520 -0.000000090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007369600 -0.009455228 -0.001508018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003540291 0.004236909 -0.003149046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004782053 0.037784568 0.032076281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002191850 -0.007690486 -0.004429446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003051299 -0.006585822 -0.006906557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009451192 0.002404013 0.007859741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008218393 -0.000911102 -0.005933500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002845750 0.006154736 0.006425861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008051810 0.008830175 0.001665782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001114804 -0.001270915 -0.001953891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001433250 -0.001640574 -0.001792341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001387177 -0.001594945 -0.000407495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000383698 0.000329843 0.001105616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001989491 -0.000787947 0.004517570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001505016 -0.001779561 -0.000511976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001281063 0.001539855 0.000811867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090849 -0.001461375 -0.000124506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001210124 0.000106058 0.000691624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005615858 -0.003406211 -0.000860123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001310637 0.004013577 0.004709143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001666910 -0.001228297 -0.001714963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004325659 -0.005075463 0.001750526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002440424 0.003375428 0.005468579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003416777 0.004531109 -0.004074353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001084511 -0.001424039 -0.000407715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000190345 -0.000563418 -0.000456453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003771076 0.000247586 -0.002193905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000788927 0.003288554 0.002989179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002709539 0.003027134 0.000613205</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047636561</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009100219</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">-695.033759559807</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.033823776782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064216974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.034234958757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000411181975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.034234747238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000211519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.034236057339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001310101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.034236489575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000432236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.034236561822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.034236565532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.034236566063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.034236566163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.034236566139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-695.034236566</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.913924745303e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.698945668818e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.272033831826e+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=206216272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141022 IEndB=      141022 NGot=   939524096 MDV=   737368025</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368025 LenY=   737327584</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=  20100 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="200">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-18.797464 -18.752559 -10.023514 -9.957469 -9.926527 -9.918855 -9.916034 -9.915525 -9.915177 -9.914575 -9.896307 -9.888353 -9.887255 -9.887090 -9.886585 -9.878546 -0.998056 -0.921353 -0.786722 -0.736557 -0.710554 -0.692958 -0.683294 -0.662572 -0.611487 -0.592892 -0.557481 -0.547416 -0.528414 -0.511842 -0.495740 -0.481060 -0.439448 -0.417948 -0.412103 -0.408644 -0.400910 -0.390193 -0.385102 -0.381453 -0.376937 -0.374165 -0.358567 -0.351435 -0.337286 -0.329332 -0.327375 -0.322540 -0.317103 -0.308699 -0.303232 -0.291189 -0.284309 -0.280590 -0.273426 -0.271212 -0.248892 -0.235339 -0.234558 -0.223167 -0.083491 -0.045127 0.005230 0.058440 0.082977 0.088111 0.095922 0.102600 0.104271 0.112189 0.114575 0.125874 0.132697 0.135523 0.140721 0.144448 0.151660 0.156177 0.159583 0.166565 0.174052 0.177847 0.181033 0.181628 0.186382 0.192084 0.196100 0.205762 0.211463 0.214305 0.217388 0.229816 0.238605 0.244284 0.247461 0.250677 0.265064 0.266407 0.276244 0.278718 0.282104 0.288106 0.301720 0.308154 0.310164 0.323597 0.327001 0.333980 0.338917 0.344193 0.357162 0.362022 0.364187 0.366102 0.378733 0.382509 0.389098 0.390565 0.393600 0.403498 0.409674 0.422463 0.432659 0.437995 0.444662 0.463519 0.466919 0.477435 0.487406 0.502596 0.508030 0.523928 0.529951 0.539082 0.555261 0.589143 0.605619 0.617926 0.633699 0.658378 0.701009 0.703585 0.708273 0.742793 0.784790 0.818361 0.850385 0.866184 0.868826 0.890588 0.899206 0.906680 0.941547 0.945063 0.966060 0.976202 0.983934 1.002751 1.007550 1.024296 1.034720 1.043685 1.061874 1.077317 1.084743 1.102134 1.106828 1.118704 1.149244 1.153558 1.159966 1.177613 1.190702 1.216539 1.235134 1.254260 1.270818 1.286542 1.332944 1.363643 1.480763 1.511392 1.691010 1.798385 22.277026 22.474733 22.480554 22.546651 22.552770 22.584678 22.605227 22.634943 22.646339 22.658946 22.672479 22.675853 22.691595 22.766743 41.530721 41.573653</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">29.115438 29.117129 15.956314 15.959959 15.953655 15.956247 15.954505 15.955850 15.955714 15.954830 15.956811 15.955836 15.957971 15.958994 15.958136 15.957732 2.473605 2.794008 1.508557 1.442760 1.428154 1.601070 1.621324 1.402550 1.434365 1.652830 1.501728 1.500442 1.494054 1.195832 1.410459 1.226613 1.434186 0.923503 1.517872 1.372429 1.292009 1.700221 1.348678 1.181933 1.178608 1.187263 1.197933 1.203462 1.253048 1.074048 1.284784 1.306080 1.339718 1.381598 1.429798 1.310906 1.449543 1.276122 1.069686 1.528538 2.170473 1.306125 1.228586 2.435615 1.779750 1.390262 1.922110 2.274726 1.155497 1.000715 1.070297 1.216720 1.696575 1.151480 1.106926 1.132140 1.193504 1.382349 1.094856 1.266086 0.974625 1.218433 1.250928 1.098572 1.348548 1.016510 1.029611 1.692500 1.193031 1.275717 1.205972 1.218085 1.260244 1.317693 1.291758 1.355696 1.563052 1.675042 1.606114 1.305744 1.476732 1.281781 1.359289 1.552956 1.445963 1.497929 1.456963 1.618176 1.277705 1.426605 1.356186 1.521785 1.596452 1.666687 1.762802 1.671675 1.664372 1.672919 1.567625 1.593015 1.805180 1.659320 1.777635 1.825819 2.039298 2.242496 2.217930 2.125021 1.765929 2.253882 2.043176 1.747189 2.316176 2.464002 1.779356 2.151615 2.042889 1.920353 2.357865 2.163478 2.167237 3.190312 2.136304 1.979440 2.137487 2.145037 2.716642 2.623919 2.438208 2.460757 2.956198 2.774534 2.844746 3.056615 2.891378 2.874138 3.071462 2.944967 2.956492 3.046026 2.939021 2.635527 2.954837 2.939114 2.958621 3.055312 2.701279 2.780292 2.574781 2.586180 2.609242 2.656134 2.637076 2.676059 2.574794 2.595585 2.671221 2.708386 2.713037 2.771092 2.721513 2.878282 2.843630 2.782010 2.910590 2.930273 5.035362 5.394221 57.409963 57.416130 57.408545 57.406431 57.414592 57.401445 57.409204 57.386516 57.389343 57.390825 57.391317 57.384061 57.375828 57.380930 105.848701 105.839411</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.913924745303D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1624.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T13:06:02.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.297984 -0.233803 -0.436367 -0.378376 0.058826 -0.349872 -0.361667 -0.752996 -0.709099 0.210395 0.204419 -0.357279 -0.344030 -0.224656 -0.224250 -0.226550 0.194974 0.216475 0.196510 0.214535 0.230041 0.188159 0.192006 0.197606 0.199385 0.221073 0.226660 0.254341 0.212919 0.213200 0.219213 0.268769 0.272205 0.236314 0.234268 0.234636</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.91885 -9.91603 -9.91553 -9.91518 -9.91458 -9.89631 -9.88835 -9.88725 -9.88709 -9.88659 -9.87855 -0.99806 -0.92135 -0.78672 -0.73656 -0.71055 -0.69296 -0.68329 -0.66257 -0.61149 -0.59289 -0.55748 -0.54742 -0.52841 -0.51184 -0.49574 -0.48106 -0.43945 -0.41795 -0.41210 -0.40864 -0.40091 -0.39019 -0.38510 -0.38145 -0.37694 -0.37416 -0.35857 -0.35143 -0.33729 -0.32933 -0.32738 -0.32254 -0.31710 -0.30870 -0.30323 -0.29119 -0.28431 -0.28059 -0.27343 -0.27121 -0.24889 -0.23534 -0.23456 -0.22317</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.08349 -0.04513 0.00523 0.05844 0.08298 0.08811 0.09592 0.10260 0.10427 0.11219 0.11458 0.12587 0.13270 0.13552 0.14072 0.14445 0.15166 0.15618 0.15958 0.16656 0.17405 0.17785 0.18103 0.18163 0.18638 0.19208 0.19610 0.20576 0.21146 0.21430 0.21739 0.22982 0.23860 0.24428 0.24746 0.25068 0.26506 0.26641 0.27624 0.27872 0.28210 0.28811 0.30172 0.30815 0.31016 0.32360 0.32700 0.33398 0.33892 0.34419 0.35716 0.36202 0.36419 0.36610 0.37873 0.38251 0.38910 0.39056 0.39360 0.40350 0.40967 0.42246 0.43266 0.43800 0.44466 0.46352 0.46692 0.47744 0.48741 0.50260 0.50803 0.52393 0.52995 0.53908 0.55526 0.58914 0.60562 0.61793 0.63370 0.65838 0.70101 0.70359 0.70827 0.74279 0.78479 0.81836 0.85039 0.86618 0.86883 0.89059 0.89921 0.90668 0.94155 0.94506 0.96606 0.97620 0.98393 1.00275 1.00755 1.02430 1.03472 1.04369 1.06187 1.07732 1.08474 1.10213 1.10683 1.11870 1.14924 1.15356 1.15997 1.17761 1.19070 1.21654 1.23513 1.25426 1.27082 1.28654 1.33294 1.36364 1.48076 1.51139 1.69101 1.79839 22.27703 22.47473 22.48055 22.54665 22.55277 22.58468 22.60523 22.63494 22.64634 22.65895 22.67248 22.67585 22.69160 22.76674 41.53072 41.57365</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="200">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="200">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="200">-18.79746 -18.75256 -10.02351 -9.95747 -9.92653 -9.91885 -9.91603 -9.91553 -9.91518 -9.91458 -9.89631 -9.88835 -9.88725 -9.88709 -9.88659 -9.87855 -0.99806 -0.92135 -0.78672 -0.73656 -0.71055 -0.69296 -0.68329 -0.66257 -0.61149 -0.59289 -0.55748 -0.54742 -0.52841 -0.51184 -0.49574 -0.48106 -0.43945 -0.41795 -0.41210 -0.40864 -0.40091 -0.39019 -0.38510 -0.38145 -0.37694 -0.37416 -0.35857 -0.35143 -0.33729 -0.32933 -0.32738 -0.32254 -0.31710 -0.30870 -0.30323 -0.29119 -0.28431 -0.28059 -0.27343 -0.27121 -0.24889 -0.23534 -0.23456 -0.22317 -0.08349 -0.04513 0.00523 0.05844 0.08298 0.08811 0.09592 0.10260 0.10427 0.11219 0.11458 0.12587 0.13270 0.13552 0.14072 0.14445 0.15166 0.15618 0.15958 0.16656 0.17405 0.17785 0.18103 0.18163 0.18638 0.19208 0.19610 0.20576 0.21146 0.21430 0.21739 0.22982 0.23860 0.24428 0.24746 0.25068 0.26506 0.26641 0.27624 0.27872 0.28210 0.28811 0.30172 0.30815 0.31016 0.32360 0.32700 0.33398 0.33892 0.34419 0.35716 0.36202 0.36419 0.36610 0.37873 0.38251 0.38910 0.39056 0.39360 0.40350 0.40967 0.42246 0.43266 0.43800 0.44466 0.46352 0.46692 0.47744 0.48741 0.50260 0.50803 0.52393 0.52995 0.53908 0.55526 0.58914 0.60562 0.61793 0.63370 0.65838 0.70101 0.70359 0.70827 0.74279 0.78479 0.81836 0.85039 0.86618 0.86883 0.89059 0.89921 0.90668 0.94155 0.94506 0.96606 0.97620 0.98393 1.00275 1.00755 1.02430 1.03472 1.04369 1.06187 1.07732 1.08474 1.10213 1.10683 1.11870 1.14924 1.15356 1.15997 1.17761 1.19070 1.21654 1.23513 1.25426 1.27082 1.28654 1.33294 1.36364 1.48076 1.51139 1.69101 1.79839 22.27703 22.47473 22.48055 22.54665 22.55277 22.58468 22.60523 22.63494 22.64634 22.65895 22.67248 22.67585 22.69160 22.76674 41.53072 41.57365</array>
                        <matrix cols="200"
                                dataType="xsd:double"
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                                rows="200">1.13240 0.85927 0.94608 0.92047 1.04383 1.17352 1.19705 0.24007 0.39251 0.40331 1.13252 0.85917 0.97369 0.86071 1.23275 1.08839 1.05590 0.43832 0.30292 0.31948 1.17429 0.81416 0.72448 0.63295 0.87128 0.89390 0.89970 0.10634 0.13396 0.16400 1.17429 0.81422 0.72352 0.61994 0.88729 0.88807 0.88279 0.10401 0.12736 0.14185 1.17451 0.81399 0.74831 0.55368 0.78018 0.77946 0.96285 0.01491 0.01248 0.10997 1.17432 0.81424 0.72475 0.61327 0.87724 0.88650 0.88631 0.10831 0.11212 0.15014 1.17431 0.81428 0.72439 0.60813 0.87737 0.88461 0.88771 0.09898 0.13057 0.15807 1.17422 0.81429 0.72550 0.69653 0.92886 0.88579 0.90505 0.23063 0.16948 0.19018 1.17426 0.81436 0.72493 0.68446 0.88088 0.90760 0.91031 0.16503 0.21445 0.21964 1.17461 0.81385 0.80501 0.23096 0.81295 0.86207 0.77499 0.09781 0.09499 0.12797 1.17435 0.81389 0.75377 0.47498 0.87590 0.86150 0.87171 -0.01488 -0.00499 -0.01887 1.17441 0.81402 0.75579 0.55744 0.86407 0.88294 0.85574 0.08489 0.15967 0.19426 1.17441 0.81400 0.75520 0.56431 0.89904 0.85538 0.84855 0.17705 0.07985 0.17538 1.17441 0.81416 0.75573 0.52217 0.89129 0.86157 0.85326 0.16504 0.04173 0.14194 1.17441 0.81415 0.75555 0.51920 0.87040 0.87690 0.85834 0.02557 0.14966 0.17524 1.17445 0.81416 0.75956 0.52482 0.88046 0.87412 0.83811 0.12001 0.15118 0.08655 0.51120 0.29721 0.51130 0.28088 0.51319 0.29810 0.51215 0.27251 0.51213 0.25610 0.51348 0.30216 0.51342 0.29829 0.51411 0.28962 0.51396 0.28862 0.50815 0.27739 0.50865 0.27075 0.50864 0.24110 0.51092 0.27968 0.51093 0.27955 0.51132 0.27225 0.51041 0.21900 0.51219 0.21898 0.51539 0.25187 0.51551 0.25431 0.51548 0.25286</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.308496 -0.263849 -0.415059 -0.363326 0.049664 -0.347202 -0.358404 -0.720552 -0.695931 0.204786 0.212639 -0.343243 -0.343161 -0.221304 -0.219412 -0.223413 0.191595 0.207814 0.188705 0.215339 0.231779 0.184362 0.188285 0.196275 0.197419 0.214465 0.220603 0.250259 0.209401 0.209518 0.216432 0.270596 0.268832 0.232740 0.230178 0.231665</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.64634331e-01 5.08214115e-01 5.77440865e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6726 1.2918 1.4677</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0677</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.5036 -94.4983 -97.9724</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.2847 0.7587 -1.4042</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1546 -0.8402 -4.3143 -10.2847 0.7587 -1.4042</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-108.8613 -4.9606 -12.7006 -23.6407 15.9811 -25.4671 -21.4644 3.9080 14.1587 -1.3540</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5855.5680 -1735.2937 -486.0213 -141.0043 21.7116 -40.2169 65.9064 -59.2418 69.8232 -1225.3979 -1071.1866 -380.0932 18.0118 -57.8403 7.7177</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-695.0342366</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.654E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.746E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.8322884,-0.6246941,-3.2075944,-7.6464042,0.5640957,-1.0439856</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H20O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2646343 0.5082141 0.5774409</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.06933392"
                        y3="-0.91586083"
                        z3="0.48225294">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000018523 -0.000122088 -0.000073861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016859 0.000020495 0.000087539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000036792 -0.000009397 -0.000003412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000682 -0.000017822 0.000011039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000067736 0.000104707 0.000031615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000006960 0.000021169 -0.000015117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003571 -0.000006376 0.000003288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000026689 0.000000651 0.000007612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000011831 -0.000007155 -0.000014723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000110683 -0.000062460 -0.000011789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000058190 0.000050272 0.000013648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000027161 -0.000005419 0.000009195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000025912 0.000004101 0.000005833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003836 -0.000013275 -0.000004623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003402 -0.000002049 -0.000017660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003464 -0.000006589 -0.000013128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002629 0.000024207 0.000007246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010234 0.000016940 0.000020449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005578 0.000003216 -0.000003737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002106 -0.000004815 0.000000291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001312 -0.000015247 0.000010490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003375 0.000002028 0.000002594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007876 0.000010794 -0.000005173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002383 -0.000005743 -0.000008945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008214 -0.000001871 -0.000017879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005666 0.000005947 0.000020743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002301 0.000026639 0.000017278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000011079 -0.000008566 0.000025092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006405 0.000004385 -0.000010403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006107 0.000009962 -0.000013055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003144 0.000004513 -0.000023771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007457 -0.000015701 0.000006552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001037 0.000009291 -0.000010430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001010 -0.000014314 -0.000006913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000003011 0.000004342 -0.000011248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000005427 -0.000004772 -0.000014638</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.31545032"
                        y3="-1.91748699"
                        z3="-1.22105605"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.29300664"
                        y3="-1.35714949"
                        z3="0.80258933"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.78648353"
                        y3="-0.25957993"
                        z3="-0.16419963"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.96891647"
                        y3="-2.00617667"
                        z3="0.3740488"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.0965454"
                        y3="0.41255522"
                        z3="0.30445674"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.60103088"
                        y3="1.50261583"
                        z3="-0.66781639"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.52896443"
                        y3="-3.18425845"
                        z3="1.25274986"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.90213207"
                        y3="2.18211082"
                        z3="-0.18844129"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.17011005"
                        y3="-0.99997202"
                        z3="-0.37221596"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.1318381"
                        y3="0.12329016"
                        z3="-0.15989768"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.27684548"
                        y3="0.18519726"
                        z3="-0.99603246"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.9320331"
                        y3="1.11008207"
                        z3="0.84040919"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.21351851"
                        y3="1.22646935"
                        z3="-0.83493903"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.87330994"
                        y3="2.14928367"
                        z3="0.99936695"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.01370008"
                        y3="2.21025551"
                        z3="0.16324326"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.05421162"
                        y3="-2.16051033"
                        z3="0.87693463"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.17071859"
                        y3="-0.93807092"
                        z3="1.82135107"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.93952336"
                        y3="-0.69941527"
                        z3="-1.1719791"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.99537928"
                        y3="0.5081458"
                        z3="-0.27270405"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.99986467"
                        y3="-2.3146728"
                        z3="-0.6886435"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.88606718"
                        y3="-0.35847091"
                        z3="0.43014026"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.93991167"
                        y3="0.86225753"
                        z3="1.30751877"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.76415274"
                        y3="1.05146278"
                        z3="-1.66782903"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.80877564"
                        y3="2.26773577"
                        z3="-0.79863482"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.27341392"
                        y3="-3.99924781"
                        z3="1.19069458"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.44096925"
                        y3="-2.87326175"
                        z3="2.30889959"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.44229014"
                        y3="-3.58275407"
                        z3="0.91450244"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.71903779"
                        y3="1.44348223"
                        z3="-0.08059105"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.75652976"
                        y3="2.66568678"
                        z3="0.79615874"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.24056561"
                        y3="2.95838691"
                        z3="-0.89914331"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.40935336"
                        y3="-0.58843901"
                        z3="-1.75964728"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.04635472"
                        y3="1.05017724"
                        z3="1.47884868"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.09602656"
                        y3="1.27325561"
                        z3="-1.4820791"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.7201727"
                        y3="2.91057692"
                        z3="1.77211847"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.74236353"
                        y3="3.01910179"
                        z3="0.28916643"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H20O2/c1-3-4-6-9-12(2)16-14(15)13-10-7-5-8-11-13/h5,7-8,10-12H,3-4,6,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,16,4,14,15,3,12,13,5,11,10,2,1/E:(7,8)(10,11)/CRV:5.3,7.3,8.3,10.3,11.3,13.3,14.3,15.1/rA:36OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s1s2;s10;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243678</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jan-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H20O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.06933"
                        y3="-0.91586"
                        z3="0.48225"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.31545"
                        y3="-1.91749"
                        z3="-1.22106"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.29301"
                        y3="-1.35715"
                        z3="0.80259"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.78648"
                        y3="-0.25958"
                        z3="-0.1642"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.96892"
                        y3="-2.00618"
                        z3="0.37405"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.09654"
                        y3="0.41256"
                        z3="0.30446"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.60103"
                        y3="1.50262"
                        z3="-0.66782"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.52896"
                        y3="-3.18426"
                        z3="1.25275"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.90213"
                        y3="2.18211"
                        z3="-0.18844"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.17011"
                        y3="-0.99997"
                        z3="-0.37222"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.13184"
                        y3="0.12329"
                        z3="-0.1599"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.27685"
                        y3="0.1852"
                        z3="-0.99603"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.93203"
                        y3="1.11008"
                        z3="0.84041"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.21352"
                        y3="1.22647"
                        z3="-0.83494"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.87331"
                        y3="2.14928"
                        z3="0.99937"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.0137"
                        y3="2.21026"
                        z3="0.16324"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.05421"
                        y3="-2.16051"
                        z3="0.87694"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.17072"
                        y3="-0.93807"
                        z3="1.82135"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.93952"
                        y3="-0.69942"
                        z3="-1.17198"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.99538"
                        y3="0.50815"
                        z3="-0.2727"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.99987"
                        y3="-2.31467"
                        z3="-0.68864"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.88607"
                        y3="-0.35847"
                        z3="0.43014"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.93991"
                        y3="0.86226"
                        z3="1.30752"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.76415"
                        y3="1.05146"
                        z3="-1.66783"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.80878"
                        y3="2.26774"
                        z3="-0.79864"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.27341"
                        y3="-3.99925"
                        z3="1.1907"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.44097"
                        y3="-2.87326"
                        z3="2.3089"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.44229"
                        y3="-3.58275"
                        z3="0.9145"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.71904"
                        y3="1.44348"
                        z3="-0.08059"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.75653"
                        y3="2.66569"
                        z3="0.79616"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.24057"
                        y3="2.95839"
                        z3="-0.89914"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.40935"
                        y3="-0.58844"
                        z3="-1.75965"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.04635"
                        y3="1.05018"
                        z3="1.47885"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.09603"
                        y3="1.27326"
                        z3="-1.48208"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.72017"
                        y3="2.91058"
                        z3="1.77212"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.74236"
                        y3="3.0191"
                        z3="0.28917"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
               </bondArray>
               <formula concise="C14H20O2"/>
               <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/C14H20O2/c1-3-4-6-9-12(2)16-14(15)13-10-7-5-8-11-13/h5,7-8,10-12H,3-4,6,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,16,4,14,15,3,12,13,5,11,10,2,1/E:(7,8)(10,11)/CRV:5.3,7.3,8.3,10.3,11.3,13.3,14.3,15.1/rA:36OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s1s2;s10;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;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-12991.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=000243678-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000243678</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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">0.000190 0.000047 0.097115 0.028794</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.822696e-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">1040.4851184752</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.069334"
                                 y3="-0.915861"
                                 z3="0.482253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.31545"
                                 y3="-1.917487"
                                 z3="-1.221056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.293007"
                                 y3="-1.357149"
                                 z3="0.802589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.786484"
                                 y3="-0.25958"
                                 z3="-0.1642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.968916"
                                 y3="-2.006177"
                                 z3="0.374049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.096545"
                                 y3="0.412555"
                                 z3="0.304457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.601031"
                                 y3="1.502616"
                                 z3="-0.667816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.528964"
                                 y3="-3.184258"
                                 z3="1.25275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.902132"
                                 y3="2.182111"
                                 z3="-0.188441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.17011"
                                 y3="-0.999972"
                                 z3="-0.372216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.131838"
                                 y3="0.12329"
                                 z3="-0.159898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.276845"
                                 y3="0.185197"
                                 z3="-0.996032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.932033"
                                 y3="1.110082"
                                 z3="0.840409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.213519"
                                 y3="1.226469"
                                 z3="-0.834939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.87331"
                                 y3="2.149284"
                                 z3="0.999367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.0137"
                                 y3="2.210256"
                                 z3="0.163243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.054212"
                                 y3="-2.16051"
                                 z3="0.876935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.170719"
                                 y3="-0.938071"
                                 z3="1.821351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.939523"
                                 y3="-0.699415"
                                 z3="-1.171979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.995379"
                                 y3="0.508146"
                                 z3="-0.272704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.999865"
                                 y3="-2.314673"
                                 z3="-0.688644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.886067"
                                 y3="-0.358471"
                                 z3="0.43014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.939912"
                                 y3="0.862258"
                                 z3="1.307519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.764153"
                                 y3="1.051463"
                                 z3="-1.667829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.808776"
                                 y3="2.267736"
                                 z3="-0.798635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.273414"
                                 y3="-3.999248"
                                 z3="1.190695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.440969"
                                 y3="-2.873262"
                                 z3="2.3089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.44229"
                                 y3="-3.582754"
                                 z3="0.914502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.719038"
                                 y3="1.443482"
                                 z3="-0.080591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.75653"
                                 y3="2.665687"
                                 z3="0.796159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.240566"
                                 y3="2.958387"
                                 z3="-0.899143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.409353"
                                 y3="-0.588439"
                                 z3="-1.759647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.046355"
                                 y3="1.050177"
                                 z3="1.478849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.096027"
                                 y3="1.273256"
                                 z3="-1.482079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.720173"
                                 y3="2.910577"
                                 z3="1.772118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.742364"
                                 y3="3.019102"
                                 z3="0.289166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O2/c1-3-4-6-9-12(2)16-14(15)13-10-7-5-8-11-13/h5,7-8,10-12H,3-4,6,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,16,4,14,15,3,12,13,5,11,10,2,1/E:(7,8)(10,11)/CRV:5.3,7.3,8.3,10.3,11.3,13.3,14.3,15.1/rA:36OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s1s2;s10;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.336091 0.000000 2.424460 4.174935 0.000000 3.000717 4.548787 1.543651 0.000000 1.509457 2.787571 1.535611 2.577570 0.000000 4.376168 6.086541 2.575410 1.545207 3.954386 0.000000 5.383679 6.856233 3.958197 2.579059 5.156488 1.545333 0.000000 2.469261 3.335609 2.579306 3.957005 1.534128 5.154023 6.499007 0.000000 6.760597 8.364597 5.151144 3.958498 6.495750 2.575737 1.544143 7.729546 0.000000 1.396030 1.258367 3.674360 4.030644 2.478869 5.494613 6.297332 3.209123 7.757321 0.000000 2.397106 2.440761 4.764172 4.933204 3.799264 6.252364 6.891447 4.473848 8.293626 1.493893 0.000000 3.699430 2.884265 6.052860 6.136263 4.970486 7.490650 7.994013 5.558276 9.428334 2.496418 1.419152 0.000000 2.775314 3.714295 4.892813 5.014939 4.282997 6.092417 6.716379 4.966678 7.973827 2.550160 1.419258 2.456918 0.000000 4.847560 4.293291 7.189677 7.187369 6.226499 8.427208 8.820458 6.804712 10.181238 3.799143 2.450731 1.409807 2.832934 0.000000 4.186264 4.888336 6.246969 6.260174 5.693995 7.216509 7.685275 6.331378 8.855526 3.834051 2.449148 2.828798 1.411103 2.452025 0.000000 5.043054 5.122021 7.273905 7.242224 6.530636 8.308294 8.683605 7.136078 9.922107 4.321838 2.828648 2.446985 2.449954 1.415674 1.415383 0.000000 3.385478 4.853305 1.109211 2.183844 2.150621 2.834582 4.265841 2.750668 5.301324 4.555450 5.760719 7.006613 5.963283 8.198906 7.329722 8.340763 0.000000 2.609888 4.729574 1.108358 2.186762 2.163299 2.798922 4.249626 2.839722 5.262912 3.997087 4.854259 6.235009 4.689323 7.245661 5.970733 7.135007 1.779561 0.000000 3.440429 4.426161 2.179338 1.110178 2.825088 2.180606 2.804234 4.226648 4.248246 4.197504 5.236397 6.281459 5.572795 7.415432 6.827800 7.654823 2.519127 3.099684 0.000000 2.619312 4.212441 2.173514 1.107711 2.791726 2.181089 2.816826 4.255729 4.251115 3.507797 4.146656 5.331402 4.126247 6.275549 5.292979 6.260692 3.092656 2.550952 1.777163 0.000000 2.114441 2.408714 2.193820 2.773167 1.106998 4.244225 5.247907 2.178747 6.671094 2.556826 4.003848 4.963274 4.760565 6.304004 6.146363 6.807094 2.587498 3.092896 2.570009 3.021980 0.000000 4.986923 6.604225 2.803576 2.184323 4.249959 1.110686 2.179541 5.257956 2.805278 6.142685 7.059124 8.304377 6.986520 9.322817 8.174398 9.266901 2.608192 3.105563 2.544025 3.098563 4.492323 0.000000 4.462827 6.460612 2.809452 2.180567 4.233923 1.110360 2.179240 5.292623 2.798252 5.692252 6.290114 7.605678 5.895706 8.438081 6.940561 8.147786 3.179150 2.575898 3.096371 2.530555 4.766701 1.776283 0.000000 5.644095 6.780549 4.243930 2.809076 5.284151 2.178030 1.109132 6.663928 2.182189 6.411121 7.119695 8.115379 7.150776 9.017923 8.163944 9.041368 4.440326 4.781059 2.576959 3.147646 5.143884 2.530662 3.093197 0.000000 5.178388 6.629647 4.242790 2.799092 5.263680 2.177457 1.109139 6.685027 2.182157 5.970683 6.348033 7.387960 6.081407 8.089671 6.920774 7.881602 4.794399 4.452500 3.114317 2.580924 5.375923 3.093123 2.535439 1.774137 0.000000 3.436879 4.105178 2.858476 4.255613 2.175307 5.312202 6.693101 1.105561 7.844504 4.172428 5.514994 6.557150 6.041758 7.843325 7.418650 8.219925 2.578884 3.251721 4.387145 4.793680 2.538609 5.185071 5.545999 6.772452 7.047027 0.000000 2.725521 4.056982 2.828006 4.295230 2.184997 5.308260 6.731661 1.104497 7.849701 3.645981 4.657641 5.839425 4.863603 6.953832 6.158351 7.091550 3.063915 2.640966 4.804675 4.529326 3.099945 5.441765 5.215312 7.064542 6.886854 1.791980 0.000000 2.727316 2.845370 3.528129 4.757317 2.183847 6.077473 7.334835 1.102971 8.643023 2.975925 4.212324 5.087465 4.924178 6.356991 6.226823 6.846775 3.774880 3.826818 4.909553 4.907866 2.501583 6.246759 6.254302 7.433132 7.432001 1.787006 1.796628 0.000000 7.208695 8.783494 5.311619 4.286303 6.720919 2.844036 2.198700 7.842882 1.106589 8.264029 8.949145 10.116274 8.706344 10.960700 9.678719 10.762856 5.228438 5.475069 4.479718 4.819203 6.870400 2.620623 3.160413 2.548446 3.108795 7.803480 7.984867 8.805559 0.000000 6.845927 8.665307 5.308412 4.277926 6.702666 2.841465 2.197984 7.858612 1.106564 7.923415 8.342912 9.537643 7.844480 10.204592 8.647665 9.801296 5.531837 5.186148 4.809678 4.465838 7.045175 3.168155 2.610354 3.108338 2.548623 8.042098 7.824547 8.802408 1.785748 0.000000 7.532124 8.998397 6.091220 4.777670 7.352429 3.539313 2.204735 8.659395 1.105549 8.418098 8.870254 9.913682 8.557666 10.596771 9.344609 10.336263 6.285731 6.256767 4.934657 4.941429 7.437366 3.821414 3.815249 2.531212 2.529961 8.800495 8.828080 9.525565 1.787149 1.787180 0.000000 4.035969 2.537889 6.298641 6.406403 5.072660 7.848632 8.350500 5.596709 9.841158 2.666183 2.167441 1.095070 3.439148 2.189899 3.923599 3.448976 7.155463 6.639502 6.376982 5.711797 4.854702 8.582660 8.094673 8.336900 7.821935 6.501265 6.049667 4.992039 10.465765 10.056584 10.317043 0.000000 2.411033 4.021061 4.171796 4.371010 3.824029 5.313678 6.058535 4.523626 7.234819 2.764935 2.173220 3.442138 1.093444 3.926273 2.185338 3.446990 5.242658 3.797368 5.096586 3.551603 4.495248 6.186898 4.992747 6.607843 5.499244 5.564266 4.277206 4.706106 7.930187 7.025324 7.899071 4.330898 0.000000 5.823957 4.953962 8.169245 8.137590 7.140268 9.404036 9.733887 7.680446 11.111211 4.670352 3.443400 2.174750 3.928286 1.095354 3.444629 2.180937 9.153256 8.283008 8.279955 7.234364 7.117772 10.293751 9.465673 9.864423 8.986190 8.689810 7.888185 7.140147 11.899114 11.176190 11.475967 2.527414 5.021623 0.000000 4.830355 5.851713 6.654731 6.642477 6.303844 7.406874 7.844467 6.926301 8.872350 4.721574 3.442062 3.924313 2.175093 3.444278 1.095519 2.179940 7.736976 6.223772 7.330205 5.673571 6.870027 8.387042 6.983423 8.444210 7.046218 8.002029 6.613150 6.934523 9.730550 8.536215 9.350549 5.019108 2.519675 4.349172 0.000000 6.112154 6.196323 8.301302 8.224284 7.607848 9.215239 9.513915 8.197382 10.688029 5.417691 3.924568 3.439549 3.441829 2.181014 2.180443 1.095920 9.378723 8.111567 8.658736 7.212335 7.898004 10.204634 9.003940 9.903297 8.652737 9.287603 8.103470 7.903555 11.575104 10.517068 11.047195 4.357626 4.353446 2.512044 2.510016 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H20O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.292594"
                                 y3="0.952345"
                                 z3="0.352114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.563442"
                                 y3="1.822656"
                                 z3="-1.404253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.083757"
                                 y3="1.376571"
                                 z3="0.577924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.535481"
                                 y3="0.189124"
                                 z3="-0.298873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.760362"
                                 y3="2.009562"
                                 z3="0.1240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.845456"
                                 y3="-0.463085"
                                 z3="0.197368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.308172"
                                 y3="-1.643741"
                                 z3="-0.685808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.361302"
                                 y3="3.26844"
                                 z3="0.904721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.609333"
                                 y3="-2.302169"
                                 z3="-0.178037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.412401"
                                 y3="0.981044"
                                 z3="-0.481018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.386862"
                                 y3="-0.101213"
                                 z3="-0.14806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.552816"
                                 y3="-0.215507"
                                 z3="-0.948985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.178809"
                                 y3="-0.999468"
                                 z3="0.930897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.502147"
                                 y3="-1.221087"
                                 z3="-0.674874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.132759"
                                 y3="-2.003089"
                                 z3="1.202804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.294083"
                                 y3="-2.116536"
                                 z3="0.4017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.859564"
                                 y3="2.1692"
                                 z3="0.563359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.979575"
                                 y3="1.051283"
                                 z3="1.632339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.671009"
                                 y3="0.535486"
                                 z3="-1.344894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.729534"
                                 y3="-0.570476"
                                 z3="-0.320795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.770366"
                                 y3="2.222526"
                                 z3="-0.962273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.650294"
                                 y3="0.301346"
                                 z3="0.23614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.706059"
                                 y3="-0.819625"
                                 z3="1.239648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.454153"
                                 y3="-1.285607"
                                 z3="-1.725328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.500573"
                                 y3="-2.402692"
                                 z3="-0.730155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.117218"
                                 y3="4.060932"
                                 z3="0.75368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.294075"
                                 y3="3.05346"
                                 z3="1.986006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.611293"
                                 y3="3.653381"
                                 z3="0.554826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.440579"
                                 y3="-1.572081"
                                 z3="-0.154779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.479958"
                                 y3="-2.694276"
                                 z3="0.848607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.917583"
                                 y3="-3.144192"
                                 z3="-0.824735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.691297"
                                 y3="0.49009"
                                 z3="-1.7749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.276935"
                                 y3="-0.899824"
                                 z3="1.541073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.40085"
                                 y3="-1.308491"
                                 z3="-1.294949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.973234"
                                 y3="-2.695967"
                                 z3="2.036251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.032559"
                                 y3="-2.897567"
                                 z3="0.615435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O2/c1-3-4-6-9-12(2)16-14(15)13-10-7-5-8-11-13/h5,7-8,10-12H,3-4,6,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,6,16,4,14,15,3,12,13,5,11,10,2,1/E:(7,8)(10,11)/CRV:5.3,7.3,8.3,10.3,11.3,13.3,14.3,15.1/rA:36OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s1s2;s10;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6824312 0.2247762 0.1856134</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= 9316 NPrTT= 46756 LenC2= 8156 LenP2D= 26064.</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= 200 RedAO= T EigKep= 1.05D-03 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 192 192 192 192 192 MxSgAt= 36 MxSgA2= 36.</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">-694.658174448544</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.667405003741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009230555198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.867780931152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200375927411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.182785943240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.684994987912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.975509950475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.792724007234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.031492029805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055982079330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.033746389733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002254359928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.033848088798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101699065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.033868386410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020297612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.034070409627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202023217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.034069571915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000837712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.034070882008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001310093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.034070906008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.034070992716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.034070994419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.034070994494</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">-695.034070994517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-695.034070995</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">6.913933778143e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.698947051190e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.272034483906e+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=206216608.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141358 IEndB=      141358 NGot=   939524096 MDV=   737367689</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737367689 LenY=   737327248</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=  20100 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523532 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=206085813.</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= 20100 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 2.40D+02 7.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 6.73D+01 2.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 2.65D-01 6.56D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 6.12D-05 7.47D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 8.92D-09 1.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 5.72D-13 7.04D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 3.46D-16 1.59D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 493 with 111 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 157.51 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">186.459 -25.484 157.637 -14.463 -16.413 128.436</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">282.804 -55.143 267.094 -41.533 -65.089 253.201</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">PT1997.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T13:14:37.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.79745 -18.75256 -10.02351 -9.95746 -9.92651 -9.91884 -9.91602 -9.91551 -9.91516 -9.91456 -9.89629 -9.88835 -9.88724 -9.88708 -9.88657 -9.87854 -0.99805 -0.92135 -0.78669 -0.73655 -0.71055 -0.69296 -0.68329 -0.66257 -0.61148 -0.59289 -0.55748 -0.54741 -0.52841 -0.51184 -0.49573 -0.48103 -0.43944 -0.41794 -0.41210 -0.40864 -0.40091 -0.39019 -0.38510 -0.38146 -0.37693 -0.37416 -0.35856 -0.35143 -0.33728 -0.32933 -0.32737 -0.32253 -0.31710 -0.30869 -0.30323 -0.29119 -0.28431 -0.28059 -0.27343 -0.27121 -0.24889 -0.23534 -0.23456 -0.22317</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.08348 -0.04512 0.00523 0.05846 0.08298 0.08812 0.09594 0.10264 0.10428 0.11220 0.11458 0.12588 0.13271 0.13553 0.14073 0.14445 0.15168 0.15618 0.15959 0.16657 0.17406 0.17785 0.18104 0.18163 0.18638 0.19209 0.19610 0.20578 0.21147 0.21432 0.21739 0.22983 0.23862 0.24430 0.24747 0.25068 0.26508 0.26643 0.27625 0.27874 0.28213 0.28813 0.30174 0.30816 0.31018 0.32361 0.32703 0.33399 0.33894 0.34420 0.35717 0.36203 0.36421 0.36614 0.37878 0.38252 0.38918 0.39059 0.39367 0.40354 0.40968 0.42250 0.43267 0.43802 0.44467 0.46357 0.46692 0.47748 0.48741 0.50260 0.50804 0.52394 0.52996 0.53910 0.55529 0.58916 0.60564 0.61794 0.63370 0.65843 0.70102 0.70361 0.70829 0.74279 0.78478 0.81840 0.85039 0.86621 0.86883 0.89059 0.89920 0.90669 0.94155 0.94506 0.96607 0.97622 0.98396 1.00276 1.00756 1.02431 1.03473 1.04369 1.06189 1.07734 1.08474 1.10213 1.10683 1.11871 1.14925 1.15357 1.15997 1.17762 1.19071 1.21654 1.23513 1.25426 1.27085 1.28655 1.33294 1.36365 1.48078 1.51140 1.69102 1.79838 22.27704 22.47475 22.48057 22.54667 22.55279 22.58469 22.60524 22.63495 22.64636 22.65896 22.67250 22.67587 22.69162 22.76676 41.53073 41.57366</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.308566 -0.263853 -0.415042 -0.363217 0.049829 -0.347076 -0.358375 -0.720526 -0.695909 0.204810 0.212668 -0.343218 -0.343125 -0.221349 -0.219401 -0.223402 0.191559 0.207779 0.188656 0.215284 0.231731 0.184310 0.188238 0.196256 0.197389 0.214461 0.220580 0.250254 0.209386 0.209502 0.216429 0.270586 0.268801 0.232749 0.230156 0.231646</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">-0.308566 -0.263853 -0.015704 0.040723 0.281560 0.025472 0.035270 -0.035231 -0.060592 0.204810 0.212668 -0.072632 -0.074324 0.011400 0.010755 0.008244</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.70492150e-01 -4.60073439e-01 6.14024975e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.86458604e+02 -2.54836158e+01 1.57636910e+02 -1.44633259e+01 -1.64133166e+01 1.28436044e+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">-23.5511 -18.0277 -5.2083 -0.0002 0.0004 0.0005 12.8683 19.5133 22.7128</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">-13.2180 18.0979 22.2768 57.8955 68.5266 94.0764 98.8197 118.2793 130.3447 170.5879 194.1643 211.0801 233.0874 251.9818 277.8627 300.7767 365.5801 404.2136 409.4141 445.5233 454.0478 483.5299 502.1702 613.6766 658.9347 680.2213 702.1584 720.4840 738.4007 783.0324 795.5321 813.4807 841.1763 865.4941 884.1085 918.5449 940.6869 954.3893 990.2292 993.7375 996.3029 1007.1258 1008.2771 1019.7123 1056.4999 1056.8590 1064.2360 1080.4447 1087.2215 1121.3095 1130.5552 1167.2079 1173.4709 1181.4693 1203.7936 1234.2810 1243.3248 1260.9744 1283.5745 1289.0200 1291.7174 1314.5211 1327.4384 1333.4004 1350.8883 1361.2370 1387.7219 1389.1783 1389.5433 1437.1452 1447.8027 1462.7636 1465.0753 1468.3481 1476.9576 1477.7085 1477.9917 1479.0141 1486.4940 1582.5549 1610.4562 1615.6080 2950.0919 2962.3613 2968.3171 2971.4942 2974.4297 2989.5759 2990.8160 3010.3760 3017.8678 3028.5779 3048.3371 3067.6814 3071.2215 3085.9545 3101.0047 3128.8416 3141.4994 3154.4926 3166.5422 3177.7738</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">1.6450 4.1354 3.7860 5.1457 3.3099 3.5193 3.6665 1.8418 2.8218 4.0925 2.8278 1.1364 1.1116 4.1529 3.9687 3.6188 3.9181 2.8344 3.7670 3.6043 3.0735 4.0013 3.0546 6.4432 6.7139 5.0663 1.5947 1.0949 1.3260 2.1684 2.2005 6.3204 1.3903 1.2442 2.0429 1.6226 1.2910 1.4216 5.6322 2.6905 1.3879 1.7449 1.3266 2.8249 2.5763 2.7883 2.0909 2.0099 1.8096 1.8404 2.4911 2.0845 1.0561 1.1358 1.5325 1.4939 2.2680 1.3086 1.0643 1.3026 1.1292 1.3241 1.4384 1.3115 1.6247 1.7086 1.2385 9.1715 1.2191 2.2367 1.0812 1.0673 1.0573 1.0757 1.9670 1.0432 1.1276 1.0740 1.0840 7.1035 6.3795 9.0715 1.0588 1.0611 1.0588 1.0374 1.0599 1.0368 1.0961 1.0934 1.0947 1.0993 1.1030 1.1007 1.0992 1.0987 1.1006 1.0854 1.0892 1.0939 1.0977 1.0978</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0002 0.0008 0.0011 0.0102 0.0092 0.0184 0.0211 0.0152 0.0282 0.0702 0.0628 0.0298 0.0356 0.1554 0.1805 0.1929 0.3085 0.2729 0.3720 0.4215 0.3733 0.5512 0.4538 1.4297 1.7176 1.3812 0.4632 0.3349 0.4260 0.7833 0.8205 2.4643 0.5796 0.5491 0.9408 0.8066 0.6731 0.7629 3.2539 1.5654 0.8117 1.0428 0.7946 1.7307 1.6943 1.8349 1.3953 1.3824 1.2603 1.3634 1.8760 1.6732 0.8569 0.9341 1.3085 1.3409 2.0657 1.2259 1.0331 1.2752 1.1101 1.3480 1.4934 1.3739 1.7469 1.8654 1.4053 10.4281 1.3868 2.7218 1.3353 1.3455 1.3371 1.3664 2.5281 1.3421 1.4513 1.3842 1.4113 10.4819 9.7485 13.9509 5.4290 5.4866 5.4964 5.3971 5.5250 5.4595 5.7766 5.8380 5.8744 5.9408 6.0387 6.1032 6.1086 6.1644 6.2357 6.2606 6.3332 6.4134 6.4850 6.5315</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.1122 0.2001 0.3980 2.2765 0.0371 1.0614 0.0846 0.0234 0.9780 0.1952 1.0528 0.6559 0.0168 4.5925 3.7862 0.4851 3.1144 0.0023 3.0956 0.5722 8.1582 0.7828 0.3356 0.5412 4.2354 14.0438 94.0744 9.4238 2.1420 3.0379 21.7183 12.9425 8.4604 0.1095 9.9210 4.5501 0.7239 4.2062 5.2242 17.3248 0.0035 9.1583 0.4274 78.7009 139.1769 106.1664 4.1398 18.2659 31.2318 21.6461 12.5985 27.3299 0.0487 35.3335 6.8309 70.9797 247.6228 19.8373 1.1390 3.0029 2.9137 3.1418 4.3343 7.3388 0.3218 5.2984 21.4226 2.7349 12.7542 14.9095 2.3689 0.1241 10.3986 1.0416 12.3832 12.2385 4.9814 5.4572 18.5863 53.9378 15.5098 131.5543 10.6038 1.1084 53.8271 30.9377 71.5532 28.6096 5.8581 1.1975 13.1032 5.3405 73.9376 95.5089 51.9159 44.6339 19.9840 0.2176 12.1543 16.6621 21.9502 8.4608</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="11016">0.00 0.02 0.02 0.01 0.02 0.02 -0.01 0.02 -0.01 0.06 -0.05 0.05 0.00 0.02 0.00 -0.02 0.04 -0.04 0.11 -0.10 0.09 -0.01 0.02 0.00 -0.01 0.03 -0.04 0.00 0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 -0.03 -0.02 -0.03 -0.03 -0.03 -0.03 -0.02 0.01 -0.11 -0.05 0.10 0.02 0.19 -0.15 0.00 0.04 -0.08 0.22 0.01 0.02 0.00 -0.03 0.06 -0.30 -0.19 0.22 0.04 0.32 -0.29 -0.01 0.10 -0.13 0.38 -0.02 0.02 0.00 -0.01 0.02 0.00 -0.02 0.03 0.00 0.01 0.05 -0.35 -0.22 0.22 0.06 0.10 -0.09 0.06 -0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 -0.04 -0.03 -0.04 -0.04 -0.04 -0.05 0.01 0.07 0.07 -0.09 -0.08 -0.07 0.01 0.05 0.04 0.04 0.06 0.00 0.01 0.07 0.07 0.07 -0.01 -0.02 0.12 0.01 -0.07 0.00 0.05 0.09 0.16 -0.09 -0.09 -0.04 -0.01 -0.01 -0.05 -0.01 0.00 -0.13 -0.13 -0.11 0.03 0.10 0.11 -0.14 -0.14 -0.11 0.02 0.09 0.11 -0.07 -0.03 0.00 0.00 0.04 0.05 0.00 0.02 0.03 0.02 0.10 0.01 0.07 0.09 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                  <bond atomRefs2="a5 a8" order="S"/>
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                  <bond atomRefs2="a7 a24" order="S"/>
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                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a12 a32" order="S"/>
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                  <bond atomRefs2="a16 a36" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H20O2/c1-3-4-6-9-12(2)16-14(15)13-10-7-5-8-11-13/h5,7-8,10-12H,3-4,6,9H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
